# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9544b5d-9349-4ad5-83a2-55ecdccb591f/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 CsPrS2 / R-3m (166) / materials id 9080](https://mdr.nims.go.jp/datasets/c1a5c54f-4cfb-44fa-ba40-6096e8056f63) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.108684103333335, 1.217449336666665, 7.964117526666659 ] # a - [ -2.108684106666664, 1.217449336666665, 7.964117526666659 ] # b - [ 0.000000003333335, -2.434898673333334, 7.964117526666659 ] # c points: - symbol: S # 1 coordinates: [ 0.770078960000000, 0.770078950000000, 0.770078960000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.229921040000000, 0.229921040000001, 0.229921040000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Pr # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.237114700497067, 0.136898236371942, 0.041854396575291 ] # a* - [ -0.237114700497067, 0.136898235722731, 0.041854396575291 ] # b* - [ 0.000000000000000, -0.273796472094673, 0.041854396575291 ] # c*unit_cell: lattice: - [ 4.217368210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.108684110000000, 3.652348010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.892352580000001 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229921040000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.563254380000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.896587710000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Pr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 10 - symbol: Pr # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 10supercell: lattice: - [ 12.652104630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.326052330000000, 10.957044029999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.892352580000001 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.103412290000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.229921040000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.436745620000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.563254380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.770078960000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.896587710000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Pr # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 140.907650 reduced_to: 82 - symbol: Pr # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 140.907650 reduced_to: 82born_effective_charge:- # 1 (S) - [ -2.929016210000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.929016210000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.124011040000000 ]- # 2 (S) - [ -2.929016210000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.929016210000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.124011040000000 ]- # 3 (Cs) - [ 1.149800640000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.149800640000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.133797940000000 ]- # 4 (Pr) - [ 4.708231790000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.708231790000000, 0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 2.114224140000000 ]dielectric_constant: - [ 5.819454730000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.819454720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.602458170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0466996400000000, -0.0003247700000000, -0.0000233000000000 ] - [ 0.0047876400000000, -0.0007446000000000, 0.0004540300000000 ] - [ 0.0047527400000000, 0.0007315200000000, 0.0002386000000000 ] - [ 0.0001166100000000, -0.0034078900000000, 0.0005974900000000 ] - [ 0.0001066600000000, 0.0034317900000000, 0.0001133900000000 ] - [ 0.0006796800000000, 0.0000069600000000, 0.0003679100000000 ] - [ 0.0001142300000000, -0.0019581000000000, 0.0006879100000000 ] - [ 0.0006663000000000, -0.0000049100000000, 0.0003479600000000 ] - [ 0.0001224100000000, 0.0019524700000000, -0.0000117600000000 ] - [ 0.0008972600000000, 0.0025769800000000, -0.0037512000000000 ] - [ 0.0008506600000000, -0.0025863300000000, 0.0030431200000000 ] - [ 0.0012228000000000, 0.0000047300000000, -0.0003422900000000 ] - [ 0.0059952400000000, -0.0029450400000000, -0.0025882700000000 ] - [ -0.0035975300000000, -0.0000326900000000, -0.0003469900000000 ] - [ 0.0060138100000000, 0.0029307600000000, 0.0019654400000000 ] - [ 0.0009159200000000, 0.0000484100000000, -0.0003549100000000 ] - [ -0.0000321000000000, -0.0007057200000000, -0.0003893700000000 ] - [ -0.0000078500000000, 0.0007292900000000, -0.0003327100000000 ] - [ -0.0000592500000000, -0.0000122900000000, 0.0002661100000000 ] - [ -0.0000405300000000, 0.0000369100000000, 0.0003991900000000 ] - [ 0.0001151400000000, 0.0000108900000000, 0.0003127600000000 ] - [ 0.0000064800000000, -0.0000736400000000, 0.0004784500000000 ] - [ 0.0000026200000000, -0.0000084500000000, 0.0003767200000000 ] - [ 0.0000210200000000, 0.0000434000000000, 0.0002106100000000 ] - [ -0.0000924000000000, -0.0000075700000000, 0.0003516600000000 ] - [ 0.0000556400000000, -0.0000228900000000, 0.0005383600000000 ] - [ 0.0000438500000000, 0.0000315100000000, 0.0001897700000000 ] - [ -0.0000169300000000, 0.0000070900000000, -0.0003510100000000 ] - [ 0.0000161600000000, -0.0000014100000000, -0.0003759700000000 ] - [ 0.0000036800000000, -0.0000081400000000, -0.0003502300000000 ] - [ 0.0000072100000000, 0.0000014700000000, -0.0002941000000000 ] - [ -0.0000070700000000, 0.0000285400000000, -0.0003930600000000 ] - [ 0.0000050600000000, 0.0000082100000000, -0.0003753100000000 ] - [ -0.0000001900000000, -0.0000160900000000, -0.0002947000000000 ] - [ 0.0000226400000000, -0.0000108700000000, -0.0003117200000000 ] - [ -0.0000191000000000, -0.0000091900000000, -0.0003679500000000 ] - [ -0.0000592800000000, 0.0000262300000000, 0.0004025100000000 ] - [ -0.0000901800000000, -0.0000336300000000, 0.0003240600000000 ] - [ 0.0001644600000000, -0.0000076400000000, 0.0003440600000000 ] - [ 0.0000779700000000, -0.0000620600000000, 0.0003905300000000 ] - [ -0.0001265700000000, -0.0000229600000000, 0.0003441500000000 ] - [ 0.0000553600000000, 0.0000387700000000, 0.0003322100000000 ] - [ -0.0000207500000000, 0.0000301100000000, 0.0003436900000000 ] - [ 0.0000209700000000, -0.0000657400000000, 0.0003231500000000 ] - [ 0.0000295100000000, 0.0000950500000000, 0.0003092000000000 ] - [ -0.0001108800000000, -0.0002192200000000, 0.0001646600000000 ] - [ -0.0001060300000000, 0.0002297200000000, -0.0008390800000000 ] - [ 0.0002273600000000, 0.0000041100000000, -0.0003494700000000 ] - [ 0.0000188900000000, -0.0001247400000000, -0.0002622700000000 ] - [ 0.0000069000000000, -0.0000056600000000, -0.0003661100000000 ] - [ 0.0000243900000000, 0.0001128000000000, -0.0004553500000000 ] - [ -0.0004973100000000, -0.0000027800000000, -0.0003283600000000 ] - [ 0.0004370400000000, -0.0002452700000000, -0.0009425000000000 ] - [ 0.0004321900000000, 0.0002486100000000, 0.0002440100000000 ] - [ 0.0025735400000000, 0.0010099700000000, 0.0009145600000000 ] - [ 0.0047179500000000, -0.0010479300000000, -0.0009809500000000 ] - [ -0.0027340400000000, 0.0000010100000000, 0.0000032100000000 ] - [ -0.0015093700000000, 0.0021899600000000, -0.0005120500000000 ] - [ 0.0018661800000000, 0.0018143700000000, 0.0000044900000000 ] - [ -0.0004601300000000, -0.0003753200000000, 0.0005174200000000 ] - [ 0.0012357800000000, -0.0018191300000000, -0.0000003700000000 ] - [ -0.0000874000000000, 0.0003169400000000, -0.0001069100000000 ] - [ -0.0011365000000000, -0.0021330200000000, 0.0001080900000000 ] - [ -0.0017751800000000, -0.0012696600000000, -0.0000021100000000 ] - [ -0.0002272500000000, -0.0035257700000000, -0.0005027900000000 ] - [ 0.0019716200000000, -0.0013173500000000, 0.0005001800000000 ] - [ 0.0001267500000000, 0.0022313200000000, 0.0001892800000000 ] - [ -0.0029756600000000, 0.0016443300000000, -0.0001889000000000 ] - [ 0.0029449200000000, 0.0017932700000000, 0.0000009000000000 ] - [ 0.0018423300000000, -0.0008321300000000, -0.0003121100000000 ] - [ -0.0019463800000000, -0.0010428800000000, 0.0000005300000000 ] - [ 0.0000336200000000, 0.0023297600000000, 0.0003127600000000 ] - [ 0.0000038200000000, -0.0025406500000000, -0.0000073600000000 ] - [ 0.0018098100000000, 0.0010424100000000, 0.0000074500000000 ] - [ -0.0018141700000000, 0.0010431200000000, -0.0000012000000000 ] - [ -0.0030991500000000, -0.0017873600000000, -0.0000106200000000 ] - [ 0.0031016100000000, -0.0017892300000000, -0.0000017500000000 ] - [ -0.0000011800000000, -0.0020894000000000, 0.0000075700000000 ] - [ -0.0021965800000000, 0.0012702900000000, 0.0000013700000000 ] - [ -0.0000004200000000, 0.0035809500000000, -0.0000022500000000 ] - [ 0.0021984000000000, 0.0012669400000000, 0.0000019800000000 ] - [ 0.0102954000000000, -0.0022625600000000, -0.0054367000000000 ] - [ 0.0107344700000000, 0.0025929500000000, 0.0058547000000000 ] - [ -0.0054845800000000, -0.0000045400000000, -0.0000155000000000 ] - [ -0.0009197700000000, 0.0026262300000000, -0.0003735100000000 ] - [ 0.0015785400000000, 0.0000039500000000, 0.0000006000000000 ] - [ -0.0009392100000000, -0.0026334600000000, 0.0003585400000000 ] - [ 0.0063113600000000, 0.0000181900000000, 0.0000029800000000 ] - [ -0.0017293200000000, 0.0019124400000000, -0.0003704500000000 ] - [ -0.0017377000000000, -0.0019120600000000, 0.0003803100000000 ] - [ 0.0000571200000000, 0.0000028100000000, 0.0000671200000000 ] - [ 0.0000691200000000, -0.0000027200000000, -0.0000684400000000 ] - [ -0.0001278800000000, -0.0000001500000000, -0.0000009000000000 ] - [ -0.0000346900000000, 0.0000685900000000, 0.0000120700000000 ] - [ 0.0000584300000000, 0.0000104100000000, -0.0000007600000000 ] - [ -0.0000287700000000, -0.0000585600000000, 0.0000192500000000 ] - [ 0.0000784200000000, -0.0000105200000000, -0.0000005800000000 ] - [ -0.0000381000000000, 0.0000444200000000, -0.0000855200000000 ] - [ -0.0000445800000000, -0.0000556900000000, 0.0000510900000000 ] - [ 0.0003899000000000, -0.0000013600000000, -0.0000128500000000 ] - [ -0.0001932700000000, -0.0000753700000000, 0.0002438400000000 ] - [ -0.0001936100000000, 0.0000855700000000, -0.0002567000000000 ] - [ 0.0000547300000000, 0.0001816400000000, -0.0001170500000000 ] - [ 0.0000664700000000, -0.0001931600000000, 0.0001285400000000 ] - [ -0.0001326100000000, -0.0000062800000000, -0.0000010000000000 ] - [ 0.0001629800000000, 0.0001686700000000, 0.0001288700000000 ] - [ -0.0003365000000000, 0.0000040300000000, 0.0000141100000000 ] - [ 0.0001678300000000, -0.0001642900000000, -0.0001262000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0496174800000000 ] - [ -0.0000877800000000, -0.0003430400000000, -0.0018564800000000 ] - [ 0.0000877800000000, -0.0003430400000000, -0.0018564800000000 ] - [ 0.0003409700000000, 0.0000955000000000, -0.0018564800000000 ] - [ -0.0003409700000000, 0.0000955000000000, -0.0018564800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006556800000000 ] - [ 0.0002532000000000, 0.0002475400000000, -0.0018564800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006767200000000 ] - [ -0.0002532000000000, 0.0002475400000000, -0.0018564800000000 ] - [ -0.0033723800000000, -0.0019470400000000, 0.0019011500000000 ] - [ 0.0033723800000000, -0.0019470400000000, 0.0019011500000000 ] - [ 0.0000000000000000, 0.0000182600000000, -0.0007941000000000 ] - [ -0.0022305300000000, 0.0012878000000000, 0.0008960100000000 ] - [ 0.0000000000000000, 0.0038940900000000, 0.0019011500000000 ] - [ 0.0022305300000000, 0.0012878000000000, 0.0008960100000000 ] - [ 0.0000000000000000, -0.0025755900000000, 0.0008960100000000 ] - [ -0.0000158100000000, -0.0000091300000000, -0.0007941000000000 ] - [ 0.0000158100000000, -0.0000091300000000, -0.0007941000000000 ] - [ -0.0000303600000000, 0.0000175300000000, 0.0008856600000000 ] - [ 0.0000303600000000, 0.0000175300000000, 0.0008856600000000 ] - [ 0.0000000000000000, -0.0000273100000000, 0.0009258800000000 ] - [ 0.0000236500000000, 0.0000136500000000, 0.0009258800000000 ] - [ 0.0000000000000000, 0.0000533000000000, 0.0008283100000000 ] - [ -0.0000236500000000, 0.0000136500000000, 0.0009258800000000 ] - [ 0.0000000000000000, -0.0000350600000000, 0.0008856600000000 ] - [ 0.0000461600000000, -0.0000266500000000, 0.0008283100000000 ] - [ -0.0000461600000000, -0.0000266500000000, 0.0008283100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001647000000000 ] - [ 0.0000099000000000, -0.0000267700000000, 0.0001867600000000 ] - [ -0.0000099000000000, -0.0000267700000000, 0.0001867600000000 ] - [ 0.0000182300000000, 0.0000219600000000, 0.0001867600000000 ] - [ -0.0000182300000000, 0.0000219600000000, 0.0001867600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001654400000000 ] - [ 0.0000281300000000, 0.0000048100000000, 0.0001867600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002289100000000 ] - [ -0.0000281300000000, 0.0000048100000000, 0.0001867600000000 ] - [ 0.0000990600000000, 0.0000571900000000, 0.0009044800000000 ] - [ -0.0000990600000000, 0.0000571900000000, 0.0009044800000000 ] - [ 0.0000000000000000, -0.0001225000000000, 0.0009174200000000 ] - [ 0.0001793300000000, -0.0001035400000000, 0.0008155800000000 ] - [ 0.0000000000000000, -0.0001143800000000, 0.0009044800000000 ] - [ -0.0001793300000000, -0.0001035400000000, 0.0008155800000000 ] - [ 0.0000000000000000, 0.0002070700000000, 0.0008155800000000 ] - [ 0.0001060900000000, 0.0000612500000000, 0.0009174200000000 ] - [ -0.0001060900000000, 0.0000612500000000, 0.0009174200000000 ] - [ 0.0004866900000000, -0.0002809900000000, 0.0007223800000000 ] - [ -0.0004866900000000, -0.0002809900000000, 0.0007223800000000 ] - [ 0.0000000000000000, -0.0001178600000000, -0.0005666400000000 ] - [ 0.0001020700000000, 0.0000589300000000, -0.0005666400000000 ] - [ 0.0000000000000000, -0.0006607100000000, 0.0004365700000000 ] - [ -0.0001020700000000, 0.0000589300000000, -0.0005666400000000 ] - [ 0.0000000000000000, 0.0005619800000000, 0.0007223800000000 ] - [ -0.0005721900000000, 0.0003303600000000, 0.0004365700000000 ] - [ 0.0005721900000000, 0.0003303600000000, 0.0004365700000000 ] - [ 0.0010296100000000, 0.0005944400000000, 0.0025300100000000 ] - [ -0.0010296100000000, 0.0005944400000000, 0.0025300100000000 ] - [ 0.0000000000000000, 0.0000101400000000, 0.0007417800000000 ] - [ -0.0015994300000000, 0.0009234300000000, 0.0006113100000000 ] - [ 0.0000000000000000, -0.0011888900000000, 0.0025300100000000 ] - [ 0.0015994300000000, 0.0009234300000000, 0.0006113100000000 ] - [ 0.0000000000000000, -0.0018468600000000, 0.0006113100000000 ] - [ -0.0000087800000000, -0.0000050700000000, 0.0007417800000000 ] - [ 0.0000087800000000, -0.0000050700000000, 0.0007417800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008299600000000 ] - [ -0.0003071600000000, -0.0019708700000000, -0.0006080200000000 ] - [ 0.0003071600000000, -0.0019708700000000, -0.0006080200000000 ] - [ 0.0018604000000000, 0.0007194300000000, -0.0006080200000000 ] - [ -0.0018604000000000, 0.0007194300000000, -0.0006080200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004096000000000 ] - [ 0.0015532400000000, 0.0012514400000000, -0.0006080200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002375300000000 ] - [ -0.0015532400000000, 0.0012514400000000, -0.0006080200000000 ] - [ 0.0001246800000000, -0.0000719800000000, -0.0005320200000000 ] - [ -0.0001246800000000, -0.0000719800000000, -0.0005320200000000 ] - [ 0.0000000000000000, 0.0019732700000000, -0.0005282800000000 ] - [ -0.0017089000000000, -0.0009866300000000, -0.0005282800000000 ] - [ 0.0000000000000000, -0.0020757300000000, -0.0005481300000000 ] - [ 0.0017089000000000, -0.0009866300000000, -0.0005282800000000 ] - [ 0.0000000000000000, 0.0001439700000000, -0.0005320200000000 ] - [ -0.0017976300000000, 0.0010378600000000, -0.0005481300000000 ] - [ 0.0017976300000000, 0.0010378600000000, -0.0005481300000000 ] - [ -0.0067007800000000, 0.0038687000000000, 0.0116046000000000 ] - [ 0.0067007800000000, 0.0038687000000000, 0.0116046000000000 ] - [ 0.0000000000000000, 0.0007671400000000, 0.0015418900000000 ] - [ -0.0006643600000000, -0.0003835700000000, 0.0015418900000000 ] - [ 0.0000000000000000, -0.0009293100000000, 0.0017350300000000 ] - [ 0.0006643600000000, -0.0003835700000000, 0.0015418900000000 ] - [ 0.0000000000000000, -0.0077373900000000, 0.0116046000000000 ] - [ -0.0008048000000000, 0.0004646500000000, 0.0017350300000000 ] - [ 0.0008048000000000, 0.0004646500000000, 0.0017350300000000 ] - [ 0.0000246000000000, 0.0000142000000000, -0.0005266300000000 ] - [ -0.0000246000000000, 0.0000142000000000, -0.0005266300000000 ] - [ 0.0000000000000000, 0.0000563000000000, -0.0005190300000000 ] - [ -0.0000235300000000, 0.0000135800000000, -0.0005450200000000 ] - [ 0.0000000000000000, -0.0000284100000000, -0.0005266300000000 ] - [ 0.0000235300000000, 0.0000135800000000, -0.0005450200000000 ] - [ 0.0000000000000000, -0.0000271600000000, -0.0005450200000000 ] - [ -0.0000487600000000, -0.0000281500000000, -0.0005190300000000 ] - [ 0.0000487600000000, -0.0000281500000000, -0.0005190300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010642700000000 ] - [ 0.0004477800000000, 0.0001679300000000, -0.0005218200000000 ] - [ -0.0004477800000000, 0.0001679300000000, -0.0005218200000000 ] - [ -0.0003693200000000, 0.0003038200000000, -0.0005218200000000 ] - [ 0.0003693200000000, 0.0003038200000000, -0.0005218200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000504900000000 ] - [ 0.0000784600000000, -0.0004717500000000, -0.0005218200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005346700000000 ] - [ -0.0000784600000000, -0.0004717500000000, -0.0005218200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0502191400000000 ] - [ 0.0000885400000000, 0.0003412000000000, 0.0025603400000000 ] - [ -0.0000885400000000, 0.0003412000000000, 0.0025603400000000 ] - [ -0.0003397600000000, -0.0000939200000000, 0.0025603400000000 ] - [ 0.0003397600000000, -0.0000939200000000, 0.0025603400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013977600000000 ] - [ -0.0002512100000000, -0.0002472800000000, 0.0025603400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013771400000000 ] - [ 0.0002512100000000, -0.0002472800000000, 0.0025603400000000 ] - [ 0.0033835900000000, 0.0019535200000000, -0.0026016600000000 ] - [ -0.0033835900000000, 0.0019535200000000, -0.0026016600000000 ] - [ 0.0000000000000000, -0.0000066500000000, 0.0000817900000000 ] - [ 0.0022673600000000, -0.0013090600000000, -0.0015449000000000 ] - [ 0.0000000000000000, -0.0039070300000000, -0.0026016600000000 ] - [ -0.0022673600000000, -0.0013090600000000, -0.0015449000000000 ] - [ 0.0000000000000000, 0.0026181200000000, -0.0015449000000000 ] - [ 0.0000057600000000, 0.0000033300000000, 0.0000817900000000 ] - [ -0.0000057600000000, 0.0000033300000000, 0.0000817900000000 ] - [ 0.0000094500000000, -0.0000054500000000, -0.0002124700000000 ] - [ -0.0000094500000000, -0.0000054500000000, -0.0002124700000000 ] - [ 0.0000000000000000, 0.0000530800000000, -0.0002624900000000 ] - [ -0.0000459600000000, -0.0000265400000000, -0.0002624900000000 ] - [ 0.0000000000000000, -0.0000547100000000, -0.0000939800000000 ] - [ 0.0000459600000000, -0.0000265400000000, -0.0002624900000000 ] - [ 0.0000000000000000, 0.0000109100000000, -0.0002124700000000 ] - [ -0.0000473800000000, 0.0000273500000000, -0.0000939800000000 ] - [ 0.0000473800000000, 0.0000273500000000, -0.0000939800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008696200000000 ] - [ 0.0000110200000000, 0.0000134600000000, -0.0008814900000000 ] - [ -0.0000110200000000, 0.0000134600000000, -0.0008814900000000 ] - [ -0.0000171700000000, 0.0000028100000000, -0.0008814900000000 ] - [ 0.0000171700000000, 0.0000028100000000, -0.0008814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009214600000000 ] - [ -0.0000061500000000, -0.0000162700000000, -0.0008814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008535700000000 ] - [ 0.0000061500000000, -0.0000162700000000, -0.0008814900000000 ] - [ -0.0000730100000000, -0.0000421500000000, -0.0001938600000000 ] - [ 0.0000730100000000, -0.0000421500000000, -0.0001938600000000 ] - [ 0.0000000000000000, 0.0001134000000000, -0.0002711800000000 ] - [ -0.0001448400000000, 0.0000836200000000, -0.0001070300000000 ] - [ 0.0000000000000000, 0.0000843000000000, -0.0001938600000000 ] - [ 0.0001448400000000, 0.0000836200000000, -0.0001070300000000 ] - [ 0.0000000000000000, -0.0001672500000000, -0.0001070300000000 ] - [ -0.0000982100000000, -0.0000567000000000, -0.0002711800000000 ] - [ 0.0000982100000000, -0.0000567000000000, -0.0002711800000000 ] - [ -0.0004981300000000, 0.0002876000000000, -0.0013983400000000 ] - [ 0.0004981300000000, 0.0002876000000000, -0.0013983400000000 ] - [ 0.0000000000000000, 0.0001288700000000, -0.0001422700000000 ] - [ -0.0001116000000000, -0.0000644300000000, -0.0001422700000000 ] - [ 0.0000000000000000, 0.0006636100000000, -0.0011536400000000 ] - [ 0.0001116000000000, -0.0000644300000000, -0.0001422700000000 ] - [ 0.0000000000000000, -0.0005752000000000, -0.0013983400000000 ] - [ 0.0005747000000000, -0.0003318100000000, -0.0011536400000000 ] - [ -0.0005747000000000, -0.0003318100000000, -0.0011536400000000 ] - [ -0.0032257600000000, -0.0018623900000000, -0.0026154100000000 ] - [ 0.0032257600000000, -0.0018623900000000, -0.0026154100000000 ] - [ 0.0000000000000000, -0.0000116700000000, -0.0007474700000000 ] - [ -0.0004982800000000, 0.0002876800000000, -0.0006163500000000 ] - [ 0.0000000000000000, 0.0037247800000000, -0.0026154100000000 ] - [ 0.0004982800000000, 0.0002876800000000, -0.0006163500000000 ] - [ 0.0000000000000000, -0.0005753700000000, -0.0006163500000000 ] - [ 0.0000101100000000, 0.0000058400000000, -0.0007474700000000 ] - [ -0.0000101100000000, 0.0000058400000000, -0.0007474700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008305800000000 ] - [ 0.0000431600000000, -0.0020907200000000, 0.0006100400000000 ] - [ -0.0000431600000000, -0.0020907200000000, 0.0006100400000000 ] - [ 0.0017890400000000, 0.0010827300000000, 0.0006100400000000 ] - [ -0.0017890400000000, 0.0010827300000000, 0.0006100400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004157700000000 ] - [ 0.0018322000000000, 0.0010079900000000, 0.0006100400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002409800000000 ] - [ -0.0018322000000000, 0.0010079900000000, 0.0006100400000000 ] - [ 0.0001374700000000, -0.0000793700000000, 0.0005366400000000 ] - [ -0.0001374700000000, -0.0000793700000000, 0.0005366400000000 ] - [ 0.0000000000000000, 0.0019489700000000, 0.0005291800000000 ] - [ -0.0016878600000000, -0.0009744900000000, 0.0005291800000000 ] - [ 0.0000000000000000, -0.0020633800000000, 0.0005501900000000 ] - [ 0.0016878600000000, -0.0009744900000000, 0.0005291800000000 ] - [ 0.0000000000000000, 0.0001587400000000, 0.0005366400000000 ] - [ -0.0017869400000000, 0.0010316900000000, 0.0005501900000000 ] - [ 0.0017869400000000, 0.0010316900000000, 0.0005501900000000 ] - [ 0.0064129000000000, -0.0037024900000000, -0.0115033100000000 ] - [ -0.0064129000000000, -0.0037024900000000, -0.0115033100000000 ] - [ 0.0000000000000000, -0.0007840900000000, -0.0015658900000000 ] - [ 0.0006790400000000, 0.0003920400000000, -0.0015658900000000 ] - [ 0.0000000000000000, 0.0009402500000000, -0.0017228300000000 ] - [ -0.0006790400000000, 0.0003920400000000, -0.0015658900000000 ] - [ 0.0000000000000000, 0.0074049800000000, -0.0115033100000000 ] - [ 0.0008142800000000, -0.0004701300000000, -0.0017228300000000 ] - [ -0.0008142800000000, -0.0004701300000000, -0.0017228300000000 ] - [ -0.0000375400000000, -0.0000216700000000, 0.0005279400000000 ] - [ 0.0000375400000000, -0.0000216700000000, 0.0005279400000000 ] - [ 0.0000000000000000, -0.0000576800000000, 0.0004973300000000 ] - [ 0.0000112400000000, -0.0000064900000000, 0.0005689300000000 ] - [ 0.0000000000000000, 0.0000433500000000, 0.0005279400000000 ] - [ -0.0000112400000000, -0.0000064900000000, 0.0005689300000000 ] - [ 0.0000000000000000, 0.0000129700000000, 0.0005689300000000 ] - [ 0.0000499600000000, 0.0000288400000000, 0.0004973300000000 ] - [ -0.0000499600000000, 0.0000288400000000, 0.0004973300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010459500000000 ] - [ -0.0004550300000000, -0.0001600400000000, 0.0005253500000000 ] - [ 0.0004550300000000, -0.0001600400000000, 0.0005253500000000 ] - [ 0.0003661200000000, -0.0003140500000000, 0.0005253500000000 ] - [ -0.0003661200000000, -0.0003140500000000, 0.0005253500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000478900000000 ] - [ -0.0000889200000000, 0.0004740900000000, 0.0005253500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005672300000000 ] - [ 0.0000889200000000, 0.0004740900000000, 0.0005253500000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026168000000000, 0.0010518100000000, 0.0025035500000000 ] - [ -0.0006462200000000, -0.0000082900000000, 0.0003653800000000 ] - [ 0.0025554400000000, -0.0010039500000000, -0.0017612900000000 ] - [ 0.0001747500000000, 0.0000096000000000, 0.0003481100000000 ] - [ -0.0001054300000000, -0.0003124800000000, 0.0003774400000000 ] - [ -0.0000930100000000, 0.0003191800000000, 0.0003588700000000 ] - [ -0.0004649700000000, 0.0003708000000000, -0.0002046300000000 ] - [ -0.0004784600000000, -0.0003756200000000, 0.0008953200000000 ] - [ 0.0008059900000000, 0.0000007700000000, 0.0003208000000000 ] - [ 0.0004118400000000, 0.0000002700000000, -0.0003823900000000 ] - [ -0.0002692300000000, 0.0000653600000000, -0.0005190900000000 ] - [ -0.0002102200000000, -0.0000517600000000, -0.0001681500000000 ] - [ 0.0001230200000000, 0.0001279800000000, -0.0003062000000000 ] - [ 0.0001052600000000, -0.0001855400000000, -0.0003796500000000 ] - [ -0.0001756900000000, 0.0000006800000000, -0.0002870600000000 ] - [ 0.0000013100000000, 0.0002217700000000, -0.0004822200000000 ] - [ -0.0001519400000000, 0.0000005500000000, -0.0003793400000000 ] - [ 0.0000432800000000, -0.0001758200000000, -0.0002047600000000 ] - [ -0.0000083400000000, 0.0000141100000000, 0.0003513400000000 ] - [ 0.0000048100000000, 0.0000079500000000, 0.0003178000000000 ] - [ -0.0000329700000000, 0.0000136100000000, 0.0003068800000000 ] - [ -0.0000275400000000, -0.0000048400000000, 0.0003653600000000 ] - [ 0.0000010500000000, -0.0000118000000000, 0.0003864100000000 ] - [ -0.0000091300000000, -0.0000219000000000, 0.0003124000000000 ] - [ 0.0000036700000000, -0.0000070500000000, 0.0003450600000000 ] - [ -0.0000192400000000, 0.0000163500000000, 0.0003758100000000 ] - [ -0.0000211000000000, -0.0000074300000000, 0.0003575400000000 ] - [ 0.0000036700000000, 0.0000070500000000, -0.0003450600000000 ] - [ -0.0000192400000000, -0.0000163500000000, -0.0003758100000000 ] - [ -0.0000211000000000, 0.0000074300000000, -0.0003575400000000 ] - [ -0.0000091300000000, 0.0000219000000000, -0.0003124000000000 ] - [ -0.0000275400000000, 0.0000048400000000, -0.0003653600000000 ] - [ 0.0000010500000000, 0.0000118000000000, -0.0003864100000000 ] - [ 0.0000048100000000, -0.0000079500000000, -0.0003178000000000 ] - [ -0.0000329700000000, -0.0000136100000000, -0.0003068800000000 ] - [ -0.0000083400000000, -0.0000141100000000, -0.0003513400000000 ] - [ 0.0004118400000000, -0.0000002700000000, 0.0003823900000000 ] - [ -0.0002692300000000, -0.0000653600000000, 0.0005190900000000 ] - [ -0.0002102200000000, 0.0000517600000000, 0.0001681500000000 ] - [ 0.0000432800000000, 0.0001758200000000, 0.0002047600000000 ] - [ 0.0000013100000000, -0.0002217700000000, 0.0004822200000000 ] - [ -0.0001519400000000, -0.0000005500000000, 0.0003793400000000 ] - [ 0.0001052600000000, 0.0001855400000000, 0.0003796500000000 ] - [ -0.0001756900000000, -0.0000006800000000, 0.0002870600000000 ] - [ 0.0001230200000000, -0.0001279800000000, 0.0003062000000000 ] - [ 0.0008059900000000, -0.0000007700000000, -0.0003208000000000 ] - [ -0.0004649700000000, -0.0003708000000000, 0.0002046300000000 ] - [ -0.0004784600000000, 0.0003756200000000, -0.0008953200000000 ] - [ -0.0001054300000000, 0.0003124800000000, -0.0003774400000000 ] - [ -0.0000930100000000, -0.0003191800000000, -0.0003588700000000 ] - [ 0.0001747500000000, -0.0000096000000000, -0.0003481100000000 ] - [ 0.0026168000000000, -0.0010518100000000, -0.0025035500000000 ] - [ -0.0006462200000000, 0.0000082900000000, -0.0003653800000000 ] - [ 0.0025554400000000, 0.0010039500000000, 0.0017612900000000 ] - [ -0.0156635800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0046932700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004679000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008618500000000, 0.0004363600000000, 0.0001330600000000 ] - [ 0.0012321300000000, 0.0032019700000000, -0.0001334600000000 ] - [ 0.0001997900000000, 0.0000009200000000, 0.0000006100000000 ] - [ 0.0012321300000000, -0.0032019700000000, 0.0001334600000000 ] - [ 0.0001997900000000, -0.0000009200000000, -0.0000006100000000 ] - [ -0.0008618500000000, -0.0004363600000000, -0.0001330600000000 ] - [ -0.0022226500000000, -0.0012624700000000, 0.0000188200000000 ] - [ 0.0000090800000000, -0.0035775200000000, 0.0000013000000000 ] - [ 0.0021781700000000, -0.0012777900000000, -0.0000223000000000 ] - [ -0.0000106100000000, 0.0020857500000000, 0.0000008200000000 ] - [ -0.0031066000000000, 0.0017997900000000, -0.0000025800000000 ] - [ 0.0030891100000000, 0.0017791400000000, 0.0000051600000000 ] - [ 0.0018060700000000, -0.0010487700000000, 0.0000284700000000 ] - [ -0.0018068200000000, -0.0010372500000000, -0.0000263500000000 ] - [ -0.0000355700000000, 0.0025407000000000, -0.0000016100000000 ] - [ -0.0000355700000000, -0.0025407000000000, 0.0000016100000000 ] - [ 0.0018060700000000, 0.0010487700000000, -0.0000284700000000 ] - [ -0.0018068200000000, 0.0010372500000000, 0.0000263500000000 ] - [ -0.0031066000000000, -0.0017997900000000, 0.0000025800000000 ] - [ 0.0030891100000000, -0.0017791400000000, -0.0000051600000000 ] - [ -0.0000106100000000, -0.0020857500000000, -0.0000008200000000 ] - [ -0.0022226500000000, 0.0012624700000000, -0.0000188200000000 ] - [ 0.0000090800000000, 0.0035775200000000, -0.0000013000000000 ] - [ 0.0021781700000000, 0.0012777900000000, 0.0000223000000000 ] - [ -0.0017657100000000, -0.0000052200000000, 0.0000058700000000 ] - [ 0.0008665200000000, 0.0005167700000000, 0.0005260400000000 ] - [ 0.0008817300000000, -0.0005234400000000, -0.0005548800000000 ] - [ 0.0000151500000000, -0.0003790300000000, 0.0001213500000000 ] - [ -0.0000049100000000, 0.0003871900000000, -0.0001166700000000 ] - [ -0.0000269100000000, 0.0000077500000000, -0.0000155400000000 ] - [ 0.0000298400000000, -0.0010379400000000, 0.0018053600000000 ] - [ 0.0006678800000000, -0.0000111700000000, 0.0000039100000000 ] - [ 0.0000379300000000, 0.0010397300000000, -0.0017784600000000 ] - [ -0.0000182900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000037100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000211500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000200700000000, 0.0000078300000000, 0.0000061900000000 ] - [ -0.0000072900000000, 0.0000135000000000, -0.0000062300000000 ] - [ -0.0000090500000000, -0.0000000900000000, 0.0000329100000000 ] - [ -0.0000072900000000, -0.0000135000000000, 0.0000062300000000 ] - [ -0.0000090500000000, 0.0000000900000000, -0.0000329100000000 ] - [ -0.0000200700000000, -0.0000078300000000, -0.0000061900000000 ] - [ 0.0000298400000000, 0.0010379400000000, -0.0018053600000000 ] - [ 0.0006678800000000, 0.0000111700000000, -0.0000039100000000 ] - [ 0.0000379300000000, -0.0010397300000000, 0.0017784600000000 ] - [ -0.0000269100000000, -0.0000077500000000, 0.0000155400000000 ] - [ 0.0000151500000000, 0.0003790300000000, -0.0001213500000000 ] - [ -0.0000049100000000, -0.0003871900000000, 0.0001166700000000 ] - [ 0.0008665200000000, -0.0005167700000000, -0.0005260400000000 ] - [ 0.0008817300000000, 0.0005234400000000, 0.0005548800000000 ] - [ -0.0017657100000000, 0.0000052200000000, -0.0000058700000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009935400000000, 0.0005736200000000, 0.0029459600000000 ] - [ 0.0000000000000000, 0.0001168000000000, 0.0011089800000000 ] - [ -0.0009935400000000, 0.0005736200000000, 0.0029459600000000 ] - [ 0.0000000000000000, -0.0005860600000000, 0.0009584500000000 ] - [ 0.0001011500000000, -0.0000584000000000, 0.0011089800000000 ] - [ -0.0001011500000000, -0.0000584000000000, 0.0011089800000000 ] - [ -0.0005075400000000, 0.0002930300000000, 0.0009584500000000 ] - [ 0.0005075400000000, 0.0002930300000000, 0.0009584500000000 ] - [ 0.0000000000000000, -0.0011472400000000, 0.0029459600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012173100000000 ] - [ -0.0005346200000000, 0.0000784700000000, -0.0009569200000000 ] - [ 0.0005346200000000, 0.0000784700000000, -0.0009569200000000 ] - [ 0.0001993500000000, -0.0005022200000000, -0.0009569200000000 ] - [ -0.0001993500000000, -0.0005022200000000, -0.0009569200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007022700000000 ] - [ -0.0003352600000000, 0.0004237600000000, -0.0009569200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006218800000000 ] - [ 0.0003352600000000, 0.0004237600000000, -0.0009569200000000 ] - [ 0.0000000000000000, 0.0000043300000000, -0.0001871700000000 ] - [ 0.0000194600000000, 0.0000112400000000, -0.0002408500000000 ] - [ -0.0000194600000000, 0.0000112400000000, -0.0002408500000000 ] - [ -0.0000229800000000, -0.0000132700000000, -0.0001571000000000 ] - [ 0.0000229800000000, -0.0000132700000000, -0.0001571000000000 ] - [ 0.0000000000000000, -0.0000224700000000, -0.0002408500000000 ] - [ 0.0000037500000000, -0.0000021700000000, -0.0001871700000000 ] - [ 0.0000000000000000, 0.0000265300000000, -0.0001571000000000 ] - [ -0.0000037500000000, -0.0000021700000000, -0.0001871700000000 ] - [ 0.0000209800000000, 0.0000121100000000, -0.0008891900000000 ] - [ 0.0000000000000000, -0.0000062700000000, -0.0009084000000000 ] - [ -0.0000209800000000, 0.0000121100000000, -0.0008891900000000 ] - [ 0.0000000000000000, 0.0000211600000000, -0.0008651400000000 ] - [ -0.0000054300000000, 0.0000031300000000, -0.0009084000000000 ] - [ 0.0000054300000000, 0.0000031300000000, -0.0009084000000000 ] - [ 0.0000183300000000, -0.0000105800000000, -0.0008651400000000 ] - [ -0.0000183300000000, -0.0000105800000000, -0.0008651400000000 ] - [ 0.0000000000000000, -0.0000242300000000, -0.0008891900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004505100000000 ] - [ 0.0004709900000000, 0.0000648900000000, -0.0002687800000000 ] - [ -0.0004709900000000, 0.0000648900000000, -0.0002687800000000 ] - [ -0.0002917000000000, 0.0003754500000000, -0.0002687800000000 ] - [ 0.0002917000000000, 0.0003754500000000, -0.0002687800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001346200000000 ] - [ 0.0001793000000000, -0.0004403400000000, -0.0002687800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001311900000000 ] - [ -0.0001793000000000, -0.0004403400000000, -0.0002687800000000 ] - [ 0.0000000000000000, -0.0010443300000000, 0.0021930600000000 ] - [ 0.0005212800000000, 0.0003009600000000, 0.0002595700000000 ] - [ -0.0005212800000000, 0.0003009600000000, 0.0002595700000000 ] - [ -0.0001130800000000, -0.0000652900000000, 0.0003701200000000 ] - [ 0.0001130800000000, -0.0000652900000000, 0.0003701200000000 ] - [ 0.0000000000000000, -0.0006019200000000, 0.0002595700000000 ] - [ -0.0009044100000000, 0.0005221600000000, 0.0021930600000000 ] - [ 0.0000000000000000, 0.0001305700000000, 0.0003701200000000 ] - [ 0.0009044100000000, 0.0005221600000000, 0.0021930600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0245242800000000 ] - [ 0.0020912300000000, -0.0001535300000000, -0.0020351700000000 ] - [ -0.0020912300000000, -0.0001535300000000, -0.0020351700000000 ] - [ -0.0009126500000000, 0.0018878300000000, -0.0020351700000000 ] - [ 0.0009126500000000, 0.0018878300000000, -0.0020351700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010807600000000 ] - [ 0.0011785800000000, -0.0017342900000000, -0.0020351700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010814200000000 ] - [ -0.0011785800000000, -0.0017342900000000, -0.0020351700000000 ] - [ -0.0021795000000000, -0.0012583400000000, 0.0005597000000000 ] - [ 0.0000000000000000, -0.0035828000000000, 0.0005252200000000 ] - [ 0.0021795000000000, -0.0012583400000000, 0.0005597000000000 ] - [ 0.0000000000000000, 0.0021180600000000, 0.0005100300000000 ] - [ -0.0031028000000000, 0.0017914000000000, 0.0005252200000000 ] - [ 0.0031028000000000, 0.0017914000000000, 0.0005252200000000 ] - [ 0.0018342900000000, -0.0010590300000000, 0.0005100300000000 ] - [ -0.0018342900000000, -0.0010590300000000, 0.0005100300000000 ] - [ 0.0000000000000000, 0.0025166700000000, 0.0005597000000000 ] - [ 0.0000000000000000, -0.0025643200000000, 0.0005631100000000 ] - [ 0.0017790700000000, 0.0010271500000000, 0.0005085900000000 ] - [ -0.0017790700000000, 0.0010271500000000, 0.0005085900000000 ] - [ -0.0030938800000000, -0.0017862500000000, 0.0005228800000000 ] - [ 0.0030938800000000, -0.0017862500000000, 0.0005228800000000 ] - [ 0.0000000000000000, -0.0020543000000000, 0.0005085900000000 ] - [ -0.0022207700000000, 0.0012821600000000, 0.0005631100000000 ] - [ 0.0000000000000000, 0.0035725000000000, 0.0005228800000000 ] - [ 0.0022207700000000, 0.0012821600000000, 0.0005631100000000 ] - [ 0.0000000000000000, 0.0026795500000000, 0.0031483000000000 ] - [ 0.0013592600000000, 0.0007847700000000, 0.0005761000000000 ] - [ -0.0013592600000000, 0.0007847700000000, 0.0005761000000000 ] - [ 0.0001364600000000, 0.0000787800000000, -0.0001854300000000 ] - [ -0.0001364600000000, 0.0000787800000000, -0.0001854300000000 ] - [ 0.0000000000000000, -0.0015695300000000, 0.0005761000000000 ] - [ 0.0023205600000000, -0.0013397800000000, 0.0031483000000000 ] - [ 0.0000000000000000, -0.0001575700000000, -0.0001854300000000 ] - [ -0.0023205600000000, -0.0013397800000000, 0.0031483000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005311900000000 ] - [ 0.0000125300000000, -0.0000144800000000, 0.0005292800000000 ] - [ -0.0000125300000000, -0.0000144800000000, 0.0005292800000000 ] - [ 0.0000062700000000, 0.0000180900000000, 0.0005292800000000 ] - [ -0.0000062700000000, 0.0000180900000000, 0.0005292800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005602500000000 ] - [ 0.0000188000000000, -0.0000036200000000, 0.0005292800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004946000000000 ] - [ -0.0000188000000000, -0.0000036200000000, 0.0005292800000000 ] - [ -0.0022973400000000, -0.0013263700000000, 0.0030929300000000 ] - [ 0.0000000000000000, -0.0001337100000000, -0.0001867500000000 ] - [ 0.0022973400000000, -0.0013263700000000, 0.0030929300000000 ] - [ 0.0000000000000000, -0.0015756200000000, 0.0006032000000000 ] - [ -0.0001158000000000, 0.0000668600000000, -0.0001867500000000 ] - [ 0.0001158000000000, 0.0000668600000000, -0.0001867500000000 ] - [ -0.0013645200000000, 0.0007878100000000, 0.0006032000000000 ] - [ 0.0013645200000000, 0.0007878100000000, 0.0006032000000000 ] - [ 0.0000000000000000, 0.0026527400000000, 0.0030929300000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0107633000000000, -0.0025657600000000, -0.0064070200000000 ] - [ -0.0054898500000000, 0.0000007900000000, 0.0003303400000000 ] - [ 0.0102737000000000, 0.0022924800000000, 0.0067099200000000 ] - [ 0.0063128600000000, -0.0000402800000000, 0.0004015400000000 ] - [ -0.0017537700000000, -0.0019261700000000, 0.0011666400000000 ] - [ -0.0017140900000000, 0.0019109200000000, -0.0004521500000000 ] - [ -0.0009179800000000, 0.0026145000000000, -0.0003253600000000 ] - [ -0.0009509600000000, -0.0026454900000000, 0.0010176000000000 ] - [ 0.0015890300000000, -0.0000041300000000, 0.0003496600000000 ] - [ 0.0063128600000000, 0.0000402800000000, -0.0004015400000000 ] - [ -0.0017537700000000, 0.0019261700000000, -0.0011666400000000 ] - [ -0.0017140900000000, -0.0019109200000000, 0.0004521500000000 ] - [ 0.0102737000000000, -0.0022924800000000, -0.0067099200000000 ] - [ 0.0107633000000000, 0.0025657600000000, 0.0064070200000000 ] - [ -0.0054898500000000, -0.0000007900000000, -0.0003303400000000 ] - [ -0.0009509600000000, 0.0026454900000000, -0.0010176000000000 ] - [ 0.0015890300000000, 0.0000041300000000, -0.0003496600000000 ] - [ -0.0009179800000000, -0.0026145000000000, 0.0003253600000000 ] - [ 0.0003908500000000, 0.0000044900000000, 0.0003393600000000 ] - [ -0.0001803600000000, 0.0000465400000000, -0.0001210000000000 ] - [ -0.0002068900000000, -0.0000402500000000, 0.0007814800000000 ] - [ 0.0001592700000000, 0.0001198800000000, 0.0004351300000000 ] - [ 0.0001778100000000, -0.0001253200000000, 0.0002675700000000 ] - [ -0.0003409000000000, -0.0000141400000000, 0.0003422200000000 ] - [ 0.0000658000000000, 0.0002288900000000, -0.0000073100000000 ] - [ -0.0001219500000000, 0.0000124000000000, 0.0003615400000000 ] - [ 0.0000465100000000, -0.0002322100000000, 0.0007274800000000 ] - [ 0.0000525600000000, 0.0000124300000000, -0.0003780900000000 ] - [ -0.0001150400000000, -0.0000080800000000, -0.0003770300000000 ] - [ 0.0000619400000000, 0.0000179100000000, -0.0003152300000000 ] - [ 0.0000525100000000, 0.0000112600000000, -0.0003462300000000 ] - [ -0.0000510900000000, -0.0000502800000000, -0.0003419200000000 ] - [ -0.0000059100000000, 0.0000660700000000, -0.0003768700000000 ] - [ -0.0000233600000000, 0.0000239200000000, -0.0003762100000000 ] - [ -0.0000519800000000, -0.0000654500000000, -0.0002770200000000 ] - [ 0.0000721600000000, -0.0000072500000000, -0.0003176400000000 ] - [ 0.0000525100000000, -0.0000112600000000, 0.0003462300000000 ] - [ -0.0000510900000000, 0.0000502800000000, 0.0003419200000000 ] - [ -0.0000059100000000, -0.0000660700000000, 0.0003768700000000 ] - [ 0.0000619400000000, -0.0000179100000000, 0.0003152300000000 ] - [ 0.0000525600000000, -0.0000124300000000, 0.0003780900000000 ] - [ -0.0001150400000000, 0.0000080800000000, 0.0003770300000000 ] - [ -0.0000519800000000, 0.0000654500000000, 0.0002770200000000 ] - [ 0.0000721600000000, 0.0000072500000000, 0.0003176400000000 ] - [ -0.0000233600000000, -0.0000239200000000, 0.0003762100000000 ] - [ 0.0003908500000000, -0.0000044900000000, -0.0003393600000000 ] - [ -0.0001803600000000, -0.0000465400000000, 0.0001210000000000 ] - [ -0.0002068900000000, 0.0000402500000000, -0.0007814800000000 ] - [ 0.0000465100000000, 0.0002322100000000, -0.0007274800000000 ] - [ 0.0000658000000000, -0.0002288900000000, 0.0000073100000000 ] - [ -0.0001219500000000, -0.0000124000000000, -0.0003615400000000 ] - [ 0.0001778100000000, 0.0001253200000000, -0.0002675700000000 ] - [ -0.0003409000000000, 0.0000141400000000, -0.0003422200000000 ] - [ 0.0001592700000000, -0.0001198800000000, -0.0004351300000000 ] - [ -0.0017578600000000, -0.0010600800000000, 0.0000039400000000 ] - [ 0.0004297400000000, -0.0013959700000000, -0.0013669000000000 ] - [ 0.0013295200000000, -0.0003564600000000, 0.0013582900000000 ] - [ 0.0006303400000000, 0.0005081200000000, 0.0023085700000000 ] - [ -0.0005370500000000, 0.0025912800000000, -0.0023109700000000 ] - [ 0.0006778100000000, 0.0017919300000000, -0.0000024300000000 ] - [ -0.0003654200000000, -0.0007697700000000, 0.0001248600000000 ] - [ -0.0000140300000000, -0.0012746700000000, 0.0000035400000000 ] - [ 0.0004009800000000, -0.0000024000000000, -0.0001269600000000 ] - [ -0.0005370500000000, -0.0025912800000000, 0.0023109700000000 ] - [ 0.0006778100000000, -0.0017919300000000, 0.0000024300000000 ] - [ 0.0006303400000000, -0.0005081200000000, -0.0023085700000000 ] - [ -0.0017578600000000, 0.0010600800000000, -0.0000039400000000 ] - [ 0.0004297400000000, 0.0013959700000000, 0.0013669000000000 ] - [ 0.0013295200000000, 0.0003564600000000, -0.0013582900000000 ] - [ 0.0004009800000000, 0.0000024000000000, 0.0001269600000000 ] - [ -0.0003654200000000, 0.0007697700000000, -0.0001248600000000 ] - [ -0.0000140300000000, 0.0012746700000000, -0.0000035400000000 ] - [ -0.0000062500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018106600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018024600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004857400000000, -0.0015680100000000, 0.0000107800000000 ] - [ 0.0004849800000000, -0.0015610400000000, -0.0000140600000000 ] - [ 0.0000042900000000, -0.0029326800000000, 0.0000001700000000 ] - [ 0.0004849800000000, 0.0015610400000000, 0.0000140600000000 ] - [ 0.0000042900000000, 0.0029326800000000, -0.0000001700000000 ] - [ -0.0004857400000000, 0.0015680100000000, -0.0000107800000000 ] - [ -0.0788199100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0185464100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0183413500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000300400000000, -0.0106528200000000, 0.0039071900000000 ] - [ -0.0000597900000000, 0.0106947300000000, -0.0039315800000000 ] - [ 0.0021421900000000, 0.0000148100000000, -0.0000058300000000 ] - [ -0.0000597900000000, -0.0106947300000000, 0.0039315800000000 ] - [ 0.0021421900000000, -0.0000148100000000, 0.0000058300000000 ] - [ -0.0000300400000000, 0.0106528200000000, -0.0039071900000000 ] - [ -0.0002733500000000, 0.0000029700000000, -0.0000076700000000 ] - [ 0.0001502700000000, -0.0000991000000000, 0.0001817400000000 ] - [ 0.0001283100000000, 0.0001055000000000, -0.0001807300000000 ] - [ -0.0001608400000000, -0.0000616300000000, -0.0001721500000000 ] - [ -0.0001541800000000, 0.0000723800000000, 0.0001839600000000 ] - [ 0.0003199200000000, -0.0000053400000000, 0.0000167000000000 ] - [ 0.0000298800000000, -0.0001778000000000, 0.0000221400000000 ] - [ -0.0000383400000000, -0.0000004400000000, -0.0000107600000000 ] - [ 0.0000193300000000, 0.0001630300000000, -0.0000377800000000 ] - [ -0.0001541800000000, -0.0000723800000000, -0.0001839600000000 ] - [ 0.0003199200000000, 0.0000053400000000, -0.0000167000000000 ] - [ -0.0001608400000000, 0.0000616300000000, 0.0001721500000000 ] - [ -0.0002733500000000, -0.0000029700000000, 0.0000076700000000 ] - [ 0.0001502700000000, 0.0000991000000000, -0.0001817400000000 ] - [ 0.0001283100000000, -0.0001055000000000, 0.0001807300000000 ] - [ 0.0000193300000000, -0.0001630300000000, 0.0000377800000000 ] - [ 0.0000298800000000, 0.0001778000000000, -0.0000221400000000 ] - [ -0.0000383400000000, 0.0000004400000000, 0.0000107600000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0055218800000000, 0.0031880600000000, 0.0118314600000000 ] - [ 0.0000000000000000, 0.0004267900000000, 0.0019091900000000 ] - [ 0.0055218800000000, 0.0031880600000000, 0.0118314600000000 ] - [ 0.0000000000000000, -0.0063761200000000, 0.0118314600000000 ] - [ 0.0003681700000000, 0.0002125600000000, 0.0020816500000000 ] - [ -0.0003681700000000, 0.0002125600000000, 0.0020816500000000 ] - [ -0.0003696100000000, -0.0002133900000000, 0.0019091900000000 ] - [ 0.0003696100000000, -0.0002133900000000, 0.0019091900000000 ] - [ 0.0000000000000000, -0.0004251200000000, 0.0020816500000000 ] - [ 0.0000000000000000, -0.0066690500000000, 0.0112563700000000 ] - [ -0.0003898600000000, 0.0002250900000000, 0.0013747900000000 ] - [ 0.0003898600000000, 0.0002250900000000, 0.0013747900000000 ] - [ -0.0057755700000000, 0.0033345200000000, 0.0112563700000000 ] - [ 0.0057755700000000, 0.0033345200000000, 0.0112563700000000 ] - [ 0.0000000000000000, 0.0004358000000000, 0.0012288800000000 ] - [ -0.0003774100000000, -0.0002179000000000, 0.0012288800000000 ] - [ 0.0000000000000000, -0.0004501700000000, 0.0013747900000000 ] - [ 0.0003774100000000, -0.0002179000000000, 0.0012288800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007066500000000 ] - [ -0.0002349500000000, 0.0000156400000000, -0.0001772900000000 ] - [ 0.0002349500000000, 0.0000156400000000, -0.0001772900000000 ] - [ 0.0001039300000000, -0.0002113000000000, -0.0001772900000000 ] - [ -0.0001039300000000, -0.0002113000000000, -0.0001772900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002388800000000 ] - [ -0.0001310200000000, 0.0001956600000000, -0.0001772900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003279300000000 ] - [ 0.0001310200000000, 0.0001956600000000, -0.0001772900000000 ] - [ -0.0000576400000000, 0.0000332800000000, -0.0008653000000000 ] - [ 0.0000000000000000, 0.0000470900000000, -0.0008408200000000 ] - [ 0.0000576400000000, 0.0000332800000000, -0.0008653000000000 ] - [ 0.0000000000000000, -0.0000665600000000, -0.0008653000000000 ] - [ -0.0000135900000000, -0.0000078400000000, -0.0009249600000000 ] - [ 0.0000135900000000, -0.0000078400000000, -0.0009249600000000 ] - [ -0.0000407800000000, -0.0000235500000000, -0.0008408200000000 ] - [ 0.0000407800000000, -0.0000235500000000, -0.0008408200000000 ] - [ 0.0000000000000000, 0.0000156900000000, -0.0009249600000000 ] - [ 0.0000000000000000, -0.0000578200000000, -0.0001712000000000 ] - [ -0.0000005800000000, 0.0000003300000000, -0.0002327400000000 ] - [ 0.0000005800000000, 0.0000003300000000, -0.0002327400000000 ] - [ -0.0000500800000000, 0.0000289100000000, -0.0001712000000000 ] - [ 0.0000500800000000, 0.0000289100000000, -0.0001712000000000 ] - [ 0.0000000000000000, 0.0000547200000000, -0.0001532100000000 ] - [ -0.0000473900000000, -0.0000273600000000, -0.0001532100000000 ] - [ 0.0000000000000000, -0.0000006700000000, -0.0002327400000000 ] - [ 0.0000473900000000, -0.0000273600000000, -0.0001532100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013824000000000 ] - [ 0.0002488500000000, 0.0000120900000000, -0.0008729900000000 ] - [ -0.0002488500000000, 0.0000120900000000, -0.0008729900000000 ] - [ -0.0001349000000000, 0.0002094700000000, -0.0008729900000000 ] - [ 0.0001349000000000, 0.0002094700000000, -0.0008729900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003985600000000 ] - [ 0.0001139500000000, -0.0002215600000000, -0.0008729900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009213000000000 ] - [ -0.0001139500000000, -0.0002215600000000, -0.0008729900000000 ] - [ 0.0000000000000000, 0.0008456400000000, 0.0031100600000000 ] - [ 0.0005084800000000, -0.0002935700000000, 0.0005967500000000 ] - [ -0.0005084800000000, -0.0002935700000000, 0.0005967500000000 ] - [ 0.0007323400000000, -0.0004228200000000, 0.0031100600000000 ] - [ -0.0007323400000000, -0.0004228200000000, 0.0031100600000000 ] - [ 0.0000000000000000, -0.0001380600000000, -0.0001813600000000 ] - [ 0.0001195700000000, 0.0000690300000000, -0.0001813600000000 ] - [ 0.0000000000000000, 0.0005871400000000, 0.0005967500000000 ] - [ -0.0001195700000000, 0.0000690300000000, -0.0001813600000000 ] - [ 0.0016737500000000, -0.0009663400000000, 0.0031402600000000 ] - [ 0.0000000000000000, -0.0020971200000000, -0.0001817600000000 ] - [ -0.0016737500000000, -0.0009663400000000, 0.0031402600000000 ] - [ 0.0000000000000000, 0.0019326800000000, 0.0031402600000000 ] - [ -0.0012576100000000, -0.0007260800000000, 0.0005928700000000 ] - [ 0.0012576100000000, -0.0007260800000000, 0.0005928700000000 ] - [ 0.0018161600000000, 0.0010485600000000, -0.0001817600000000 ] - [ -0.0018161600000000, 0.0010485600000000, -0.0001817600000000 ] - [ 0.0000000000000000, 0.0014521700000000, 0.0005928700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005384500000000 ] - [ -0.0001310500000000, 0.0020236400000000, 0.0005346000000000 ] - [ 0.0001310500000000, 0.0020236400000000, 0.0005346000000000 ] - [ -0.0016870000000000, -0.0011253100000000, 0.0005346000000000 ] - [ 0.0016870000000000, -0.0011253100000000, 0.0005346000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005315700000000 ] - [ -0.0018180500000000, -0.0008983300000000, 0.0005346000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005307100000000 ] - [ 0.0018180500000000, -0.0008983300000000, 0.0005346000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0622482200000000 ] - [ -0.0000159400000000, -0.0045313000000000, -0.0068642200000000 ] - [ 0.0000159400000000, -0.0045313000000000, -0.0068642200000000 ] - [ 0.0039322000000000, 0.0022518500000000, -0.0068642200000000 ] - [ -0.0039322000000000, 0.0022518500000000, -0.0068642200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010015600000000 ] - [ 0.0039162500000000, 0.0022794600000000, -0.0068642200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009902200000000 ] - [ -0.0039162500000000, 0.0022794600000000, -0.0068642200000000 ] - [ 0.0000000000000000, -0.0002140500000000, 0.0006627000000000 ] - [ 0.0001881600000000, -0.0001086300000000, 0.0004029600000000 ] - [ -0.0001881600000000, -0.0001086300000000, 0.0004029600000000 ] - [ -0.0001853700000000, 0.0001070200000000, 0.0006627000000000 ] - [ 0.0001853700000000, 0.0001070200000000, 0.0006627000000000 ] - [ 0.0000000000000000, -0.0000346000000000, 0.0005207000000000 ] - [ 0.0000299600000000, 0.0000173000000000, 0.0005207000000000 ] - [ 0.0000000000000000, 0.0002172600000000, 0.0004029600000000 ] - [ -0.0000299600000000, 0.0000173000000000, 0.0005207000000000 ] - [ -0.0001795100000000, 0.0001036400000000, 0.0006588300000000 ] - [ 0.0000000000000000, -0.0000287200000000, 0.0005197300000000 ] - [ 0.0001795100000000, 0.0001036400000000, 0.0006588300000000 ] - [ 0.0000000000000000, -0.0002072800000000, 0.0006588300000000 ] - [ -0.0001782700000000, -0.0001029200000000, 0.0004103100000000 ] - [ 0.0001782700000000, -0.0001029200000000, 0.0004103100000000 ] - [ 0.0000248700000000, 0.0000143600000000, 0.0005197300000000 ] - [ -0.0000248700000000, 0.0000143600000000, 0.0005197300000000 ] - [ 0.0000000000000000, 0.0002058400000000, 0.0004103100000000 ]