# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/390ad58d-9d55-4e4d-b551-ce6c8e0fe0f1/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 AlCuO2 / R-3m (166) / materials id 3748](https://mdr.nims.go.jp/datasets/33d7cd10-9bcc-4a13-b58c-5ac20af47864) ## 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: - [ 1.422730430000001, 0.821413796666666, 5.635027649999994 ] # a - [ -1.422730429999999, 0.821413796666666, 5.635027649999994 ] # b - [ 0.000000000000001, -1.642827593333334, 5.635027649999994 ] # c points: - symbol: O # 1 coordinates: [ 0.890443840000000, 0.890443830000001, 0.890443840000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.109556160000000, 0.109556160000000, 0.109556160000000 ] mass: 15.999400 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 26.981539 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.351436919782478, 0.202902200258880, 0.059153806163371 ] # a* - [ -0.351436919782478, 0.202902200258880, 0.059153806163371 ] # b* - [ 0.000000000000000, -0.405804400517759, 0.059153806163371 ] # c*unit_cell: lattice: - [ 2.845460860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.422730430000000, 2.464241390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.905082950000001 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.109556160000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.442889490000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776222830000000 ] mass: 15.999400 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 10supercell: lattice: - [ 8.536382580000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.268191290000001, 7.392724170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.905082950000001 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.223777170000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.109556160000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.557110510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.442889490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.890443840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.776222830000000 ] mass: 15.999400 reduced_to: 10 - symbol: Al # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Al # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 26.981539 reduced_to: 55 - symbol: Cu # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -1.960804990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.960804990000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.214838550000000 ]- # 2 (O) - [ -1.960804990000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.960804990000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.214838550000000 ]- # 3 (Al) - [ 3.048758150000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.048758150000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.941207030000000 ]- # 4 (Cu) - [ 0.872851830000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.872851830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.488470060000000 ]dielectric_constant: - [ 6.292420900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.292420900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.640088630000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1417784100000000, -0.0013024400000000, 0.0023635000000000 ] - [ 0.0190497700000000, 0.0003153100000000, -0.0002908700000000 ] - [ 0.0186962600000000, -0.0003156100000000, 0.0013961200000000 ] - [ 0.0026655400000000, -0.0090117600000000, 0.0011337400000000 ] - [ 0.0026702000000000, 0.0090758100000000, -0.0000173300000000 ] - [ 0.0012570200000000, 0.0000075600000000, 0.0005627800000000 ] - [ 0.0026525900000000, -0.0096897100000000, 0.0002928700000000 ] - [ 0.0012629400000000, -0.0000085500000000, 0.0005583200000000 ] - [ 0.0026767300000000, 0.0096483200000000, 0.0008301300000000 ] - [ 0.0073182600000000, 0.0072410700000000, 0.0206963000000000 ] - [ 0.0073019400000000, -0.0072937400000000, -0.0219587400000000 ] - [ 0.0032309400000000, -0.0000052600000000, -0.0005749800000000 ] - [ 0.0012638100000000, -0.0014678900000000, 0.0010609600000000 ] - [ -0.0052767700000000, -0.0000340000000000, -0.0005089500000000 ] - [ 0.0012635000000000, 0.0014791800000000, -0.0021953200000000 ] - [ -0.0012881800000000, 0.0000031600000000, -0.0005472600000000 ] - [ 0.0007191500000000, -0.0014493000000000, -0.0002162600000000 ] - [ 0.0007236400000000, 0.0014477900000000, -0.0009040300000000 ] - [ -0.0002109500000000, 0.0001022500000000, 0.0006820800000000 ] - [ -0.0002116700000000, -0.0001079900000000, 0.0004397600000000 ] - [ 0.0001744000000000, -0.0000003100000000, 0.0005599000000000 ] - [ 0.0000423700000000, -0.0000752900000000, 0.0005772900000000 ] - [ -0.0000667600000000, 0.0000018900000000, 0.0005609800000000 ] - [ 0.0000387300000000, 0.0000784500000000, 0.0005331000000000 ] - [ -0.0000284200000000, 0.0000016400000000, 0.0005650600000000 ] - [ 0.0000334200000000, -0.0000610000000000, 0.0006937800000000 ] - [ 0.0000387800000000, 0.0000585900000000, 0.0004322200000000 ] - [ -0.0043619600000000, -0.0000102700000000, -0.0005295200000000 ] - [ 0.0002447700000000, 0.0000180500000000, -0.0002270900000000 ] - [ 0.0002528300000000, -0.0000174800000000, -0.0008898800000000 ] - [ -0.0000306800000000, -0.0001744600000000, -0.0007042600000000 ] - [ -0.0000273800000000, 0.0001720100000000, -0.0004085600000000 ] - [ 0.0001444400000000, -0.0000006200000000, -0.0005570400000000 ] - [ -0.0000566500000000, -0.0001592500000000, -0.0003842400000000 ] - [ 0.0002183100000000, -0.0000002400000000, -0.0005562800000000 ] - [ -0.0000541600000000, 0.0001669000000000, -0.0007413800000000 ] - [ -0.0002107800000000, -0.0001080900000000, 0.0008475600000000 ] - [ -0.0002089700000000, 0.0001064400000000, 0.0002628000000000 ] - [ 0.0001712800000000, -0.0000021800000000, 0.0005569700000000 ] - [ 0.0000344600000000, -0.0000529100000000, 0.0006250100000000 ] - [ -0.0000241100000000, 0.0000029000000000, 0.0005551000000000 ] - [ 0.0000331000000000, 0.0000556900000000, 0.0004942300000000 ] - [ -0.0000603100000000, -0.0000010300000000, 0.0005500400000000 ] - [ 0.0000385500000000, -0.0000781800000000, 0.0004974600000000 ] - [ 0.0000358900000000, 0.0000766400000000, 0.0006180700000000 ] - [ -0.0000138700000000, -0.0000643600000000, -0.0004714500000000 ] - [ -0.0000133400000000, 0.0000616300000000, -0.0006541400000000 ] - [ 0.0000347800000000, 0.0000003800000000, -0.0005626800000000 ] - [ -0.0000118300000000, -0.0000278800000000, -0.0005450000000000 ] - [ 0.0000268800000000, 0.0000031300000000, -0.0005646600000000 ] - [ -0.0000183600000000, 0.0000297400000000, -0.0005703100000000 ] - [ -0.0001227000000000, 0.0000016300000000, -0.0005642700000000 ] - [ 0.0000501800000000, -0.0000172000000000, -0.0006172200000000 ] - [ 0.0000528500000000, 0.0000112700000000, -0.0005162200000000 ] - [ 0.0314944100000000, -0.0070277200000000, 0.0096541200000000 ] - [ 0.0332128400000000, 0.0082390200000000, -0.0110575700000000 ] - [ -0.0076965700000000, -0.0000219500000000, 0.0000248300000000 ] - [ -0.0013718200000000, 0.0036411700000000, 0.0002781000000000 ] - [ 0.0028975400000000, 0.0000085300000000, 0.0000091100000000 ] - [ -0.0013693000000000, -0.0036631200000000, -0.0002840000000000 ] - [ 0.0191403500000000, 0.0001109800000000, 0.0000418600000000 ] - [ -0.0051473100000000, 0.0046742200000000, 0.0015054200000000 ] - [ -0.0051736200000000, -0.0046307600000000, -0.0014753300000000 ] - [ 0.0003897100000000, 0.0001575300000000, 0.0003601900000000 ] - [ 0.0003870700000000, -0.0001534600000000, -0.0003583700000000 ] - [ -0.0005999300000000, 0.0000007300000000, -0.0000006600000000 ] - [ -0.0001034800000000, 0.0002393100000000, 0.0003437100000000 ] - [ 0.0001189600000000, -0.0000033400000000, 0.0000006300000000 ] - [ -0.0001044600000000, -0.0002439200000000, -0.0003440300000000 ] - [ 0.0003144100000000, 0.0000008900000000, 0.0000017700000000 ] - [ -0.0001603600000000, 0.0002541200000000, 0.0000214200000000 ] - [ -0.0001616400000000, -0.0002525900000000, -0.0000176300000000 ] - [ 0.0004044200000000, 0.0000003300000000, 0.0000026600000000 ] - [ -0.0001950300000000, -0.0000366600000000, 0.0001414100000000 ] - [ -0.0001961800000000, 0.0000399700000000, -0.0001351100000000 ] - [ 0.0000550800000000, 0.0001102600000000, 0.0000212600000000 ] - [ 0.0000583800000000, -0.0001109000000000, -0.0000165300000000 ] - [ -0.0001136700000000, -0.0000007500000000, 0.0000032500000000 ] - [ 0.0000592900000000, 0.0001815200000000, 0.0001598500000000 ] - [ -0.0001206300000000, 0.0000002200000000, 0.0000022600000000 ] - [ 0.0000597300000000, -0.0001832700000000, -0.0001544700000000 ] - [ 0.0008850200000000, 0.0006373000000000, -0.0026571600000000 ] - [ 0.0011101800000000, -0.0006314000000000, 0.0026529600000000 ] - [ -0.0003464400000000, -0.0000086300000000, 0.0000029900000000 ] - [ -0.0001340100000000, 0.0002366800000000, -0.0005095100000000 ] - [ -0.0000993400000000, 0.0002070200000000, -0.0000053200000000 ] - [ -0.0000428800000000, -0.0000288600000000, 0.0005131300000000 ] - [ 0.0001437800000000, -0.0001983700000000, -0.0000006500000000 ] - [ -0.0000135600000000, 0.0000451500000000, 0.0000885600000000 ] - [ -0.0001505200000000, -0.0002617200000000, -0.0000878500000000 ] - [ 0.0106592800000000, 0.0000301100000000, -0.0003521900000000 ] - [ 0.0006336600000000, 0.0003035300000000, -0.0018104900000000 ] - [ 0.0006421000000000, -0.0000035000000000, 0.0017802000000000 ] - [ 0.0002117200000000, -0.0006289000000000, 0.0009151700000000 ] - [ 0.0004865000000000, 0.0001039700000000, -0.0009223400000000 ] - [ -0.0005050500000000, -0.0001449700000000, -0.0000027300000000 ] - [ -0.0001301400000000, -0.0000467600000000, -0.0008766500000000 ] - [ 0.0000391900000000, 0.0001880200000000, -0.0000018000000000 ] - [ 0.0002175600000000, 0.0002411600000000, 0.0008748200000000 ] - [ -0.0000382800000000, 0.0000055900000000, -0.0000231400000000 ] - [ -0.0003293100000000, -0.0001924000000000, 0.0000237300000000 ] - [ 0.0003409900000000, -0.0001893500000000, -0.0000001800000000 ] - [ 0.0002696300000000, 0.0001358800000000, -0.0000062300000000 ] - [ -0.0002799300000000, 0.0001579700000000, 0.0000003300000000 ] - [ 0.0000079600000000, 0.0003680200000000, 0.0000066500000000 ] - [ -0.0000105600000000, 0.0000006500000000, 0.0000004300000000 ] - [ 0.0000156700000000, -0.0003095900000000, -0.0000123900000000 ] - [ -0.0000034900000000, 0.0000226500000000, 0.0000133300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2522787100000000 ] - [ 0.0008115000000000, -0.0001780100000000, -0.0061745000000000 ] - [ -0.0008115000000000, -0.0001780100000000, -0.0061745000000000 ] - [ -0.0002515900000000, 0.0007917900000000, -0.0061745000000000 ] - [ 0.0002515900000000, 0.0007917900000000, -0.0061745000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035847200000000 ] - [ 0.0005599100000000, -0.0006137800000000, -0.0061745000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035850400000000 ] - [ -0.0005599100000000, -0.0006137800000000, -0.0061745000000000 ] - [ 0.0211570000000000, 0.0122150000000000, 0.0202908700000000 ] - [ -0.0211570000000000, 0.0122150000000000, 0.0202908700000000 ] - [ 0.0000000000000000, -0.0003990400000000, -0.0043488700000000 ] - [ 0.0016238700000000, -0.0009375400000000, -0.0034608400000000 ] - [ 0.0000000000000000, -0.0244300000000000, 0.0202908700000000 ] - [ -0.0016238700000000, -0.0009375400000000, -0.0034608400000000 ] - [ 0.0000000000000000, 0.0018750900000000, -0.0034608400000000 ] - [ 0.0003455800000000, 0.0001995200000000, -0.0043488700000000 ] - [ -0.0003455800000000, 0.0001995200000000, -0.0043488700000000 ] - [ -0.0002958800000000, 0.0001708300000000, 0.0025980000000000 ] - [ 0.0002958800000000, 0.0001708300000000, 0.0025980000000000 ] - [ 0.0000000000000000, 0.0000720000000000, 0.0022469900000000 ] - [ -0.0000623500000000, -0.0000360000000000, 0.0022469900000000 ] - [ 0.0000000000000000, 0.0000797900000000, 0.0021892900000000 ] - [ 0.0000623500000000, -0.0000360000000000, 0.0022469900000000 ] - [ 0.0000000000000000, -0.0003416500000000, 0.0025980000000000 ] - [ 0.0000691000000000, -0.0000399000000000, 0.0021892900000000 ] - [ -0.0000691000000000, -0.0000399000000000, 0.0021892900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000987700000000 ] - [ 0.0003298800000000, -0.0000125100000000, 0.0010184800000000 ] - [ -0.0003298800000000, -0.0000125100000000, 0.0010184800000000 ] - [ -0.0001541000000000, 0.0002919400000000, 0.0010184800000000 ] - [ 0.0001541000000000, 0.0002919400000000, 0.0010184800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009900100000000 ] - [ 0.0001757700000000, -0.0002794300000000, 0.0010184800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010040300000000 ] - [ -0.0001757700000000, -0.0002794300000000, 0.0010184800000000 ] - [ -0.0001147700000000, -0.0000662600000000, 0.0025858400000000 ] - [ 0.0001147700000000, -0.0000662600000000, 0.0025858400000000 ] - [ 0.0000000000000000, -0.0000226900000000, 0.0022498800000000 ] - [ 0.0001365200000000, -0.0000788200000000, 0.0021893600000000 ] - [ 0.0000000000000000, 0.0001325300000000, 0.0025858400000000 ] - [ -0.0001365200000000, -0.0000788200000000, 0.0021893600000000 ] - [ 0.0000000000000000, 0.0001576400000000, 0.0021893600000000 ] - [ 0.0000196500000000, 0.0000113400000000, 0.0022498800000000 ] - [ -0.0000196500000000, 0.0000113400000000, 0.0022498800000000 ] - [ 0.0000952000000000, -0.0000549600000000, 0.0013347000000000 ] - [ -0.0000952000000000, -0.0000549600000000, 0.0013347000000000 ] - [ 0.0000000000000000, -0.0000195500000000, 0.0011669300000000 ] - [ 0.0000169300000000, 0.0000097700000000, 0.0011669300000000 ] - [ 0.0000000000000000, -0.0000582400000000, 0.0012540800000000 ] - [ -0.0000169300000000, 0.0000097700000000, 0.0011669300000000 ] - [ 0.0000000000000000, 0.0001099200000000, 0.0013347000000000 ] - [ -0.0000504400000000, 0.0000291200000000, 0.0012540800000000 ] - [ 0.0000504400000000, 0.0000291200000000, 0.0012540800000000 ] - [ 0.0070940000000000, -0.0040957200000000, 0.0295236000000000 ] - [ -0.0070940000000000, -0.0040957200000000, 0.0295236000000000 ] - [ 0.0000000000000000, -0.0001521300000000, 0.0055378200000000 ] - [ 0.0001317500000000, 0.0000760700000000, 0.0055378200000000 ] - [ 0.0000000000000000, 0.0041303600000000, 0.0090248800000000 ] - [ -0.0001317500000000, 0.0000760700000000, 0.0055378200000000 ] - [ 0.0000000000000000, 0.0081914400000000, 0.0295236000000000 ] - [ 0.0035769900000000, -0.0020651800000000, 0.0090248800000000 ] - [ -0.0035769900000000, -0.0020651800000000, 0.0090248800000000 ] - [ 0.0011198900000000, 0.0006465700000000, -0.0026256400000000 ] - [ -0.0011198900000000, 0.0006465700000000, -0.0026256400000000 ] - [ 0.0000000000000000, 0.0002727200000000, -0.0021935900000000 ] - [ 0.0002488800000000, -0.0001436900000000, -0.0020278400000000 ] - [ 0.0000000000000000, -0.0012931400000000, -0.0026256400000000 ] - [ -0.0002488800000000, -0.0001436900000000, -0.0020278400000000 ] - [ 0.0000000000000000, 0.0002873800000000, -0.0020278400000000 ] - [ -0.0002361900000000, -0.0001363600000000, -0.0021935900000000 ] - [ 0.0002361900000000, -0.0001363600000000, -0.0021935900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026893700000000 ] - [ 0.0002292200000000, 0.0001695000000000, -0.0024137500000000 ] - [ -0.0002292200000000, 0.0001695000000000, -0.0024137500000000 ] - [ -0.0002614000000000, 0.0001137600000000, -0.0024137500000000 ] - [ 0.0002614000000000, 0.0001137600000000, -0.0024137500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022496700000000 ] - [ -0.0000321800000000, -0.0002832600000000, -0.0024137500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022680100000000 ] - [ 0.0000321800000000, -0.0002832600000000, -0.0024137500000000 ] - [ 0.0009259200000000, 0.0005345800000000, -0.0036578200000000 ] - [ -0.0009259200000000, 0.0005345800000000, -0.0036578200000000 ] - [ 0.0000000000000000, -0.0000420400000000, -0.0001902300000000 ] - [ -0.0002904500000000, 0.0001676900000000, -0.0002767900000000 ] - [ 0.0000000000000000, -0.0010691600000000, -0.0036578200000000 ] - [ 0.0002904500000000, 0.0001676900000000, -0.0002767900000000 ] - [ 0.0000000000000000, -0.0003353900000000, -0.0002767900000000 ] - [ 0.0000364100000000, 0.0000210200000000, -0.0001902300000000 ] - [ -0.0000364100000000, 0.0000210200000000, -0.0001902300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1175553100000000 ] - [ 0.0011039600000000, 0.0000846100000000, 0.0019023500000000 ] - [ -0.0011039600000000, 0.0000846100000000, 0.0019023500000000 ] - [ -0.0006252500000000, 0.0009137500000000, 0.0019023500000000 ] - [ 0.0006252500000000, 0.0009137500000000, 0.0019023500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009195100000000 ] - [ 0.0004787100000000, -0.0009983600000000, 0.0019023500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009595100000000 ] - [ -0.0004787100000000, -0.0009983600000000, 0.0019023500000000 ] - [ 0.0000787400000000, -0.0000454600000000, -0.0012768500000000 ] - [ -0.0000787400000000, -0.0000454600000000, -0.0012768500000000 ] - [ 0.0000000000000000, -0.0002056900000000, -0.0011732300000000 ] - [ 0.0001781300000000, 0.0001028400000000, -0.0011732300000000 ] - [ 0.0000000000000000, 0.0000970600000000, -0.0011837400000000 ] - [ -0.0001781300000000, 0.0001028400000000, -0.0011732300000000 ] - [ 0.0000000000000000, 0.0000909200000000, -0.0012768500000000 ] - [ 0.0000840600000000, -0.0000485300000000, -0.0011837400000000 ] - [ -0.0000840600000000, -0.0000485300000000, -0.0011837400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2479864200000000 ] - [ -0.0008705300000000, 0.0001829800000000, 0.0072698800000000 ] - [ 0.0008705300000000, 0.0001829800000000, 0.0072698800000000 ] - [ 0.0002768000000000, -0.0008453900000000, 0.0072698800000000 ] - [ -0.0002768000000000, -0.0008453900000000, 0.0072698800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046912000000000 ] - [ -0.0005937300000000, 0.0006624100000000, 0.0072698800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046935700000000 ] - [ 0.0005937300000000, 0.0006624100000000, 0.0072698800000000 ] - [ -0.0214979900000000, -0.0124118700000000, -0.0216355900000000 ] - [ 0.0214979900000000, -0.0124118700000000, -0.0216355900000000 ] - [ 0.0000000000000000, 0.0004084000000000, 0.0032560000000000 ] - [ -0.0016240300000000, 0.0009376300000000, 0.0023594500000000 ] - [ 0.0000000000000000, 0.0248237400000000, -0.0216355900000000 ] - [ 0.0016240300000000, 0.0009376300000000, 0.0023594500000000 ] - [ 0.0000000000000000, -0.0018752600000000, 0.0023594500000000 ] - [ -0.0003536800000000, -0.0002042000000000, 0.0032560000000000 ] - [ 0.0003536800000000, -0.0002042000000000, 0.0032560000000000 ] - [ 0.0002863800000000, -0.0001653400000000, -0.0014614200000000 ] - [ -0.0002863800000000, -0.0001653400000000, -0.0014614200000000 ] - [ 0.0000000000000000, -0.0000746500000000, -0.0011320000000000 ] - [ 0.0000646500000000, 0.0000373200000000, -0.0011320000000000 ] - [ 0.0000000000000000, -0.0000773200000000, -0.0010711900000000 ] - [ -0.0000646500000000, 0.0000373200000000, -0.0011320000000000 ] - [ 0.0000000000000000, 0.0003306800000000, -0.0014614200000000 ] - [ -0.0000669600000000, 0.0000386600000000, -0.0010711900000000 ] - [ 0.0000669600000000, 0.0000386600000000, -0.0010711900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008213900000000 ] - [ -0.0003243700000000, 0.0000119700000000, -0.0021271200000000 ] - [ 0.0003243700000000, 0.0000119700000000, -0.0021271200000000 ] - [ 0.0001518200000000, -0.0002869000000000, -0.0021271200000000 ] - [ -0.0001518200000000, -0.0002869000000000, -0.0021271200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020992800000000 ] - [ -0.0001725500000000, 0.0002749300000000, -0.0021271200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021055900000000 ] - [ 0.0001725500000000, 0.0002749300000000, -0.0021271200000000 ] - [ 0.0001133400000000, 0.0000654400000000, -0.0014808700000000 ] - [ -0.0001133400000000, 0.0000654400000000, -0.0014808700000000 ] - [ 0.0000000000000000, 0.0000199500000000, -0.0011379700000000 ] - [ -0.0001374900000000, 0.0000793800000000, -0.0010715100000000 ] - [ 0.0000000000000000, -0.0001308700000000, -0.0014808700000000 ] - [ 0.0001374900000000, 0.0000793800000000, -0.0010715100000000 ] - [ 0.0000000000000000, -0.0001587600000000, -0.0010715100000000 ] - [ -0.0000172700000000, -0.0000099700000000, -0.0011379700000000 ] - [ 0.0000172700000000, -0.0000099700000000, -0.0011379700000000 ] - [ -0.0000942500000000, 0.0000544200000000, -0.0024571200000000 ] - [ 0.0000942500000000, 0.0000544200000000, -0.0024571200000000 ] - [ 0.0000000000000000, 0.0000154100000000, -0.0022821900000000 ] - [ -0.0000133500000000, -0.0000077100000000, -0.0022821900000000 ] - [ 0.0000000000000000, 0.0000611700000000, -0.0023779000000000 ] - [ 0.0000133500000000, -0.0000077100000000, -0.0022821900000000 ] - [ 0.0000000000000000, -0.0001088300000000, -0.0024571200000000 ] - [ 0.0000529800000000, -0.0000305900000000, -0.0023779000000000 ] - [ -0.0000529800000000, -0.0000305900000000, -0.0023779000000000 ] - [ -0.0080538500000000, 0.0046499000000000, -0.0299148400000000 ] - [ 0.0080538500000000, 0.0046499000000000, -0.0299148400000000 ] - [ 0.0000000000000000, 0.0001645100000000, -0.0055694100000000 ] - [ -0.0001424700000000, -0.0000822500000000, -0.0055694100000000 ] - [ 0.0000000000000000, -0.0041017600000000, -0.0090587300000000 ] - [ 0.0001424700000000, -0.0000822500000000, -0.0055694100000000 ] - [ 0.0000000000000000, -0.0092997900000000, -0.0299148400000000 ] - [ -0.0035522300000000, 0.0020508800000000, -0.0090587300000000 ] - [ 0.0035522300000000, 0.0020508800000000, -0.0090587300000000 ] - [ -0.0010832400000000, -0.0006254100000000, 0.0026102400000000 ] - [ 0.0010832400000000, -0.0006254100000000, 0.0026102400000000 ] - [ 0.0000000000000000, -0.0002699000000000, 0.0021940200000000 ] - [ -0.0002396600000000, 0.0001383700000000, 0.0020316500000000 ] - [ 0.0000000000000000, 0.0012508200000000, 0.0026102400000000 ] - [ 0.0002396600000000, 0.0001383700000000, 0.0020316500000000 ] - [ 0.0000000000000000, -0.0002767400000000, 0.0020316500000000 ] - [ 0.0002337400000000, 0.0001349500000000, 0.0021940200000000 ] - [ -0.0002337400000000, 0.0001349500000000, 0.0021940200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026812200000000 ] - [ -0.0002298100000000, -0.0001681200000000, 0.0024085100000000 ] - [ 0.0002298100000000, -0.0001681200000000, 0.0024085100000000 ] - [ 0.0002605000000000, -0.0001149600000000, 0.0024085100000000 ] - [ -0.0002605000000000, -0.0001149600000000, 0.0024085100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022502100000000 ] - [ 0.0000306900000000, 0.0002830800000000, 0.0024085100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022594400000000 ] - [ -0.0000306900000000, 0.0002830800000000, 0.0024085100000000 ] - [ -0.0011605700000000, -0.0006700500000000, 0.0036632900000000 ] - [ 0.0011605700000000, -0.0006700500000000, 0.0036632900000000 ] - [ 0.0000000000000000, 0.0000337200000000, 0.0001884400000000 ] - [ 0.0000706800000000, -0.0000408100000000, 0.0002737300000000 ] - [ 0.0000000000000000, 0.0013401100000000, 0.0036632900000000 ] - [ -0.0000706800000000, -0.0000408100000000, 0.0002737300000000 ] - [ 0.0000000000000000, 0.0000816100000000, 0.0002737300000000 ] - [ -0.0000292100000000, -0.0000168600000000, 0.0001884400000000 ] - [ 0.0000292100000000, -0.0000168600000000, 0.0001884400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1103756500000000 ] - [ -0.0013315900000000, 0.0002516500000000, -0.0018793900000000 ] - [ 0.0013315900000000, 0.0002516500000000, -0.0018793900000000 ] - [ 0.0004478600000000, -0.0012790200000000, -0.0018793900000000 ] - [ -0.0004478600000000, -0.0012790200000000, -0.0018793900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009087500000000 ] - [ -0.0008837300000000, 0.0010273700000000, -0.0018793900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009447400000000 ] - [ 0.0008837300000000, 0.0010273700000000, -0.0018793900000000 ] - [ 0.0001214900000000, -0.0000701400000000, 0.0012744400000000 ] - [ -0.0001214900000000, -0.0000701400000000, 0.0012744400000000 ] - [ 0.0000000000000000, -0.0002389600000000, 0.0011703000000000 ] - [ 0.0002069500000000, 0.0001194800000000, 0.0011703000000000 ] - [ 0.0000000000000000, 0.0001139700000000, 0.0011832000000000 ] - [ -0.0002069500000000, 0.0001194800000000, 0.0011703000000000 ] - [ 0.0000000000000000, 0.0001402900000000, 0.0012744400000000 ] - [ 0.0000987000000000, -0.0000569800000000, 0.0011832000000000 ] - [ -0.0000987000000000, -0.0000569800000000, 0.0011832000000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0332297000000000, -0.0081625700000000, 0.0087708600000000 ] - [ -0.0076968000000000, 0.0000097400000000, 0.0005469000000000 ] - [ 0.0314764900000000, 0.0071049300000000, -0.0063943200000000 ] - [ 0.0191376900000000, -0.0001480500000000, 0.0004698800000000 ] - [ -0.0051672500000000, -0.0046742300000000, -0.0030158500000000 ] - [ -0.0051523000000000, 0.0046313900000000, 0.0041130600000000 ] - [ -0.0013741700000000, 0.0036567700000000, 0.0006807500000000 ] - [ -0.0013676900000000, -0.0036474900000000, 0.0004080100000000 ] - [ 0.0028990500000000, -0.0000006700000000, 0.0005710800000000 ] - [ 0.0191376900000000, 0.0001480500000000, -0.0004698800000000 ] - [ -0.0051672500000000, 0.0046742300000000, 0.0030158500000000 ] - [ -0.0051523000000000, -0.0046313900000000, -0.0041130600000000 ] - [ 0.0314764900000000, -0.0071049300000000, 0.0063943200000000 ] - [ 0.0332297000000000, 0.0081625700000000, -0.0087708600000000 ] - [ -0.0076968000000000, -0.0000097400000000, -0.0005469000000000 ] - [ -0.0013676900000000, 0.0036474900000000, -0.0004080100000000 ] - [ 0.0028990500000000, 0.0000006700000000, -0.0005710800000000 ] - [ -0.0013741700000000, -0.0036567700000000, -0.0006807500000000 ] - [ 0.0004023300000000, -0.0000017000000000, 0.0005647300000000 ] - [ -0.0001948100000000, -0.0000342100000000, 0.0003249400000000 ] - [ -0.0001948900000000, 0.0000345100000000, 0.0007845000000000 ] - [ 0.0000627500000000, 0.0001092600000000, 0.0005296700000000 ] - [ 0.0000583400000000, -0.0001078700000000, 0.0005923900000000 ] - [ -0.0001215600000000, 0.0000038000000000, 0.0005526900000000 ] - [ 0.0000511400000000, 0.0001833800000000, 0.0003005200000000 ] - [ -0.0001123400000000, -0.0000020400000000, 0.0005514200000000 ] - [ 0.0000621600000000, -0.0001847800000000, 0.0008216500000000 ] - [ 0.0003862600000000, -0.0001582100000000, -0.0016486700000000 ] - [ -0.0006018900000000, 0.0000030000000000, -0.0005558200000000 ] - [ 0.0003953600000000, 0.0001540800000000, 0.0005504000000000 ] - [ 0.0001202700000000, -0.0000003700000000, -0.0005486700000000 ] - [ -0.0001016900000000, -0.0002429100000000, -0.0008006400000000 ] - [ -0.0001077600000000, 0.0002425700000000, -0.0003106200000000 ] - [ -0.0001636300000000, 0.0002547100000000, -0.0007864700000000 ] - [ -0.0001588700000000, -0.0002539800000000, -0.0003171500000000 ] - [ 0.0003155800000000, 0.0000027000000000, -0.0005612000000000 ] - [ 0.0001202700000000, 0.0000003700000000, 0.0005486700000000 ] - [ -0.0001016900000000, 0.0002429100000000, 0.0008006400000000 ] - [ -0.0001077600000000, -0.0002425700000000, 0.0003106200000000 ] - [ 0.0003953600000000, -0.0001540800000000, -0.0005504000000000 ] - [ 0.0003862600000000, 0.0001582100000000, 0.0016486700000000 ] - [ -0.0006018900000000, -0.0000030000000000, 0.0005558200000000 ] - [ -0.0001588700000000, 0.0002539800000000, 0.0003171500000000 ] - [ 0.0003155800000000, -0.0000027000000000, 0.0005612000000000 ] - [ -0.0001636300000000, -0.0002547100000000, 0.0007864700000000 ] - [ 0.0004023300000000, 0.0000017000000000, -0.0005647300000000 ] - [ -0.0001948100000000, 0.0000342100000000, -0.0003249400000000 ] - [ -0.0001948900000000, -0.0000345100000000, -0.0007845000000000 ] - [ 0.0000621600000000, 0.0001847800000000, -0.0008216500000000 ] - [ 0.0000511400000000, -0.0001833800000000, -0.0003005200000000 ] - [ -0.0001123400000000, 0.0000020400000000, -0.0005514200000000 ] - [ 0.0000583400000000, 0.0001078700000000, -0.0005923900000000 ] - [ -0.0001215600000000, -0.0000038000000000, -0.0005526900000000 ] - [ 0.0000627500000000, -0.0001092600000000, -0.0005296700000000 ] - [ -0.2303981300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0423604400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0417252400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002264000000000, -0.0241018500000000, -0.0070923400000000 ] - [ 0.0001546800000000, 0.0242211500000000, 0.0071030900000000 ] - [ 0.0064991000000000, 0.0000145400000000, -0.0000157900000000 ] - [ 0.0001546800000000, -0.0242211500000000, -0.0071030900000000 ] - [ 0.0064991000000000, -0.0000145400000000, 0.0000157900000000 ] - [ 0.0002264000000000, 0.0241018500000000, 0.0070923400000000 ] - [ -0.0012961800000000, 0.0000017100000000, -0.0000008600000000 ] - [ 0.0006487800000000, -0.0001772200000000, 0.0004704100000000 ] - [ 0.0006502800000000, 0.0001779400000000, -0.0004740600000000 ] - [ -0.0002350100000000, -0.0006139700000000, -0.0005401600000000 ] - [ -0.0002390000000000, 0.0006090900000000, 0.0005381500000000 ] - [ 0.0004815700000000, -0.0000019700000000, -0.0000005600000000 ] - [ -0.0001694500000000, -0.0003741200000000, -0.0000829400000000 ] - [ 0.0003419800000000, 0.0000002000000000, -0.0000016900000000 ] - [ -0.0001695600000000, 0.0003776600000000, 0.0000823200000000 ] - [ -0.0002390000000000, -0.0006090900000000, -0.0005381500000000 ] - [ 0.0004815700000000, 0.0000019700000000, 0.0000005600000000 ] - [ -0.0002350100000000, 0.0006139700000000, 0.0005401600000000 ] - [ -0.0012961800000000, -0.0000017100000000, 0.0000008600000000 ] - [ 0.0006487800000000, 0.0001772200000000, -0.0004704100000000 ] - [ 0.0006502800000000, -0.0001779400000000, 0.0004740600000000 ] - [ -0.0001695600000000, -0.0003776600000000, -0.0000823200000000 ] - [ -0.0001694500000000, 0.0003741200000000, 0.0000829400000000 ] - [ 0.0003419800000000, -0.0000002000000000, 0.0000016900000000 ] - [ -0.0001733800000000, 0.0001848800000000, 0.0000225800000000 ] - [ 0.0003782100000000, -0.0002372800000000, -0.0017532800000000 ] - [ -0.0001158300000000, 0.0003885400000000, 0.0017372600000000 ] - [ -0.0004735100000000, 0.0002461000000000, 0.0099946300000000 ] - [ -0.0003391000000000, -0.0000206500000000, -0.0099951500000000 ] - [ 0.0008717600000000, -0.0001466600000000, -0.0000035500000000 ] - [ 0.0004360600000000, -0.0005723300000000, 0.0005851700000000 ] - [ -0.0004085400000000, -0.0000082400000000, 0.0000001500000000 ] - [ 0.0000032900000000, 0.0001791900000000, -0.0005875100000000 ] - [ -0.0003391000000000, 0.0000206500000000, 0.0099951500000000 ] - [ 0.0008717600000000, 0.0001466600000000, 0.0000035500000000 ] - [ -0.0004735100000000, -0.0002461000000000, -0.0099946300000000 ] - [ -0.0001733800000000, -0.0001848800000000, -0.0000225800000000 ] - [ 0.0003782100000000, 0.0002372800000000, 0.0017532800000000 ] - [ -0.0001158300000000, -0.0003885400000000, -0.0017372600000000 ] - [ 0.0000032900000000, -0.0001791900000000, 0.0005875100000000 ] - [ 0.0004360600000000, 0.0005723300000000, -0.0005851700000000 ] - [ -0.0004085400000000, 0.0000082400000000, -0.0000001500000000 ] - [ 0.0000323100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003333200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003042400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001363100000000, 0.0000798800000000, 0.0000517200000000 ] - [ -0.0001314000000000, 0.0000605500000000, -0.0000522900000000 ] - [ -0.0000043000000000, 0.0003318300000000, -0.0000001300000000 ] - [ -0.0001314000000000, -0.0000605500000000, 0.0000522900000000 ] - [ -0.0000043000000000, -0.0003318300000000, 0.0000001300000000 ] - [ 0.0001363100000000, -0.0000798800000000, -0.0000517200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0107891800000000, -0.0062291400000000, 0.0305051700000000 ] - [ 0.0000000000000000, -0.0003221800000000, 0.0061228200000000 ] - [ -0.0107891800000000, -0.0062291400000000, 0.0305051700000000 ] - [ 0.0000000000000000, 0.0124582800000000, 0.0305051700000000 ] - [ -0.0014890700000000, -0.0008597200000000, 0.0096104200000000 ] - [ 0.0014890700000000, -0.0008597200000000, 0.0096104200000000 ] - [ 0.0002790100000000, 0.0001610900000000, 0.0061228200000000 ] - [ -0.0002790100000000, 0.0001610900000000, 0.0061228200000000 ] - [ 0.0000000000000000, 0.0017194300000000, 0.0096104200000000 ] - [ 0.0000000000000000, 0.0114370100000000, 0.0289351900000000 ] - [ 0.0014910500000000, -0.0008608600000000, 0.0084703600000000 ] - [ -0.0014910500000000, -0.0008608600000000, 0.0084703600000000 ] - [ 0.0099047400000000, -0.0057185000000000, 0.0289351900000000 ] - [ -0.0099047400000000, -0.0057185000000000, 0.0289351900000000 ] - [ 0.0000000000000000, -0.0003253600000000, 0.0049891900000000 ] - [ 0.0002817700000000, 0.0001626800000000, 0.0049891900000000 ] - [ 0.0000000000000000, 0.0017217200000000, 0.0084703600000000 ] - [ -0.0002817700000000, 0.0001626800000000, 0.0049891900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021134800000000 ] - [ -0.0001401600000000, -0.0001028300000000, -0.0018495300000000 ] - [ 0.0001401600000000, -0.0001028300000000, -0.0018495300000000 ] - [ 0.0001591300000000, -0.0000699700000000, -0.0018495300000000 ] - [ -0.0001591300000000, -0.0000699700000000, -0.0018495300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017074500000000 ] - [ 0.0000189700000000, 0.0001728000000000, -0.0018495300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016860900000000 ] - [ -0.0000189700000000, 0.0001728000000000, -0.0018495300000000 ] - [ -0.0003624300000000, 0.0002092500000000, -0.0031740100000000 ] - [ 0.0000000000000000, -0.0000206600000000, -0.0027601100000000 ] - [ 0.0003624300000000, 0.0002092500000000, -0.0031740100000000 ] - [ 0.0000000000000000, -0.0004185000000000, -0.0031740100000000 ] - [ -0.0003457500000000, -0.0001996200000000, -0.0025888200000000 ] - [ 0.0003457500000000, -0.0001996200000000, -0.0025888200000000 ] - [ 0.0000178900000000, 0.0000103300000000, -0.0027601100000000 ] - [ -0.0000178900000000, 0.0000103300000000, -0.0027601100000000 ] - [ 0.0000000000000000, 0.0003992400000000, -0.0025888200000000 ] - [ 0.0000000000000000, -0.0004121400000000, -0.0020609500000000 ] - [ 0.0003440500000000, -0.0001986400000000, -0.0014622800000000 ] - [ -0.0003440500000000, -0.0001986400000000, -0.0014622800000000 ] - [ -0.0003569200000000, 0.0002060700000000, -0.0020609500000000 ] - [ 0.0003569200000000, 0.0002060700000000, -0.0020609500000000 ] - [ 0.0000000000000000, -0.0000240700000000, -0.0016320900000000 ] - [ 0.0000208500000000, 0.0000120400000000, -0.0016320900000000 ] - [ 0.0000000000000000, 0.0003972800000000, -0.0014622800000000 ] - [ -0.0000208500000000, 0.0000120400000000, -0.0016320900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032681700000000 ] - [ 0.0001370100000000, -0.0001035800000000, -0.0029785500000000 ] - [ -0.0001370100000000, -0.0001035800000000, -0.0029785500000000 ] - [ 0.0000212000000000, 0.0001704400000000, -0.0029785500000000 ] - [ -0.0000212000000000, 0.0001704400000000, -0.0029785500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028113500000000 ] - [ 0.0001582100000000, -0.0000668600000000, -0.0029785500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028393900000000 ] - [ -0.0001582100000000, -0.0000668600000000, -0.0029785500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1464394600000000 ] - [ -0.0000626500000000, 0.0081956100000000, -0.0231345800000000 ] - [ 0.0000626500000000, 0.0081956100000000, -0.0231345800000000 ] - [ -0.0070662800000000, -0.0041520600000000, -0.0231345800000000 ] - [ 0.0070662800000000, -0.0041520600000000, -0.0231345800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097181100000000 ] - [ -0.0071289300000000, -0.0040435500000000, -0.0231345800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097018400000000 ] - [ 0.0071289300000000, -0.0040435500000000, -0.0231345800000000 ] - [ 0.0000000000000000, -0.0006213900000000, 0.0035420300000000 ] - [ 0.0004722400000000, -0.0002726500000000, 0.0033312600000000 ] - [ -0.0004722400000000, -0.0002726500000000, 0.0033312600000000 ] - [ -0.0005381400000000, 0.0003106900000000, 0.0035420300000000 ] - [ 0.0005381400000000, 0.0003106900000000, 0.0035420300000000 ] - [ 0.0000000000000000, 0.0000928000000000, 0.0028638600000000 ] - [ -0.0000803700000000, -0.0000464000000000, 0.0028638600000000 ] - [ 0.0000000000000000, 0.0005453000000000, 0.0033312600000000 ] - [ 0.0000803700000000, -0.0000464000000000, 0.0028638600000000 ] - [ -0.0005404400000000, 0.0003120300000000, 0.0035417400000000 ] - [ 0.0000000000000000, 0.0000967200000000, 0.0028710500000000 ] - [ 0.0005404400000000, 0.0003120300000000, 0.0035417400000000 ] - [ 0.0000000000000000, -0.0006240500000000, 0.0035417400000000 ] - [ -0.0004688600000000, -0.0002707000000000, 0.0033392000000000 ] - [ 0.0004688600000000, -0.0002707000000000, 0.0033392000000000 ] - [ -0.0000837600000000, -0.0000483600000000, 0.0028710500000000 ] - [ 0.0000837600000000, -0.0000483600000000, 0.0028710500000000 ] - [ 0.0000000000000000, 0.0005413900000000, 0.0033392000000000 ] - [ 0.0000000000000000, 0.0028439700000000, 0.0084050000000000 ] - [ -0.0005789700000000, 0.0003342700000000, -0.0002482100000000 ] - [ 0.0005789700000000, 0.0003342700000000, -0.0002482100000000 ] - [ 0.0024629500000000, -0.0014219900000000, 0.0084050000000000 ] - [ -0.0024629500000000, -0.0014219900000000, 0.0084050000000000 ] - [ 0.0000000000000000, 0.0000595400000000, 0.0002093000000000 ] - [ -0.0000515600000000, -0.0000297700000000, 0.0002093000000000 ] - [ 0.0000000000000000, -0.0006685300000000, -0.0002482100000000 ] - [ 0.0000515600000000, -0.0000297700000000, 0.0002093000000000 ] - [ 0.0025097600000000, -0.0014490100000000, 0.0084136100000000 ] - [ 0.0000000000000000, 0.0002746900000000, 0.0002039400000000 ] - [ -0.0025097600000000, -0.0014490100000000, 0.0084136100000000 ] - [ 0.0000000000000000, 0.0028980200000000, 0.0084136100000000 ] - [ 0.0007823400000000, 0.0004516900000000, -0.0002566100000000 ] - [ -0.0007823400000000, 0.0004516900000000, -0.0002566100000000 ] - [ -0.0002378900000000, -0.0001373400000000, 0.0002039400000000 ] - [ 0.0002378900000000, -0.0001373400000000, 0.0002039400000000 ] - [ 0.0000000000000000, -0.0009033700000000, -0.0002566100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017363300000000 ] - [ -0.0001116900000000, -0.0001891200000000, 0.0016150600000000 ] - [ 0.0001116900000000, -0.0001891200000000, 0.0016150600000000 ] - [ 0.0002196200000000, -0.0000021600000000, 0.0016150600000000 ] - [ -0.0002196200000000, -0.0000021600000000, 0.0016150600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015590000000000 ] - [ 0.0001079400000000, 0.0001912800000000, 0.0016150600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015623800000000 ] - [ -0.0001079400000000, 0.0001912800000000, 0.0016150600000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009023100000000, 0.0006476500000000, 0.0016101900000000 ] - [ -0.0001258300000000, 0.0000042900000000, 0.0005528600000000 ] - [ 0.0008619300000000, -0.0006297900000000, -0.0004664300000000 ] - [ 0.0000351600000000, 0.0000034900000000, 0.0005438400000000 ] - [ -0.0000280600000000, -0.0000570300000000, 0.0005203100000000 ] - [ -0.0000390700000000, 0.0000499000000000, 0.0005877200000000 ] - [ -0.0000281800000000, 0.0000388500000000, 0.0003708800000000 ] - [ -0.0000345300000000, -0.0000376500000000, 0.0007304600000000 ] - [ -0.0002238600000000, -0.0000232800000000, 0.0005801700000000 ] - [ 0.0106463500000000, 0.0000154100000000, -0.0006084800000000 ] - [ 0.0006568100000000, 0.0000218500000000, 0.0006526900000000 ] - [ 0.0006200200000000, -0.0000143600000000, -0.0017814400000000 ] - [ 0.0002031300000000, -0.0002404100000000, -0.0011037500000000 ] - [ 0.0002201500000000, 0.0002557200000000, -0.0000331200000000 ] - [ -0.0002410300000000, -0.0000038900000000, -0.0005677400000000 ] - [ 0.0001991400000000, -0.0002656700000000, 0.0001134000000000 ] - [ -0.0002744700000000, 0.0000044100000000, -0.0005735000000000 ] - [ 0.0001902600000000, 0.0002436500000000, -0.0012440200000000 ] - [ -0.0000112500000000, -0.0000066900000000, 0.0005593500000000 ] - [ 0.0000006000000000, 0.0000065500000000, 0.0005625800000000 ] - [ 0.0000017000000000, -0.0000068200000000, 0.0005467500000000 ] - [ 0.0000015500000000, -0.0000037200000000, 0.0005427200000000 ] - [ -0.0000039400000000, 0.0000086600000000, 0.0005707000000000 ] - [ -0.0000105100000000, 0.0000003000000000, 0.0005395700000000 ] - [ -0.0000279700000000, 0.0000095200000000, 0.0005358800000000 ] - [ 0.0000095000000000, -0.0000045400000000, 0.0005571500000000 ] - [ -0.0000182800000000, -0.0000041400000000, 0.0005832800000000 ] - [ -0.0000279700000000, -0.0000095200000000, -0.0005358800000000 ] - [ 0.0000095000000000, 0.0000045400000000, -0.0005571500000000 ] - [ -0.0000182800000000, 0.0000041400000000, -0.0005832800000000 ] - [ -0.0000105100000000, -0.0000003000000000, -0.0005395700000000 ] - [ 0.0000015500000000, 0.0000037200000000, -0.0005427200000000 ] - [ -0.0000039400000000, -0.0000086600000000, -0.0005707000000000 ] - [ 0.0000006000000000, -0.0000065500000000, -0.0005625800000000 ] - [ 0.0000017000000000, 0.0000068200000000, -0.0005467500000000 ] - [ -0.0000112500000000, 0.0000066900000000, -0.0005593500000000 ] - [ 0.0106463500000000, -0.0000154100000000, 0.0006084800000000 ] - [ 0.0006568100000000, -0.0000218500000000, -0.0006526900000000 ] - [ 0.0006200200000000, 0.0000143600000000, 0.0017814400000000 ] - [ 0.0001902600000000, -0.0002436500000000, 0.0012440200000000 ] - [ 0.0001991400000000, 0.0002656700000000, -0.0001134000000000 ] - [ -0.0002744700000000, -0.0000044100000000, 0.0005735000000000 ] - [ 0.0002201500000000, -0.0002557200000000, 0.0000331200000000 ] - [ -0.0002410300000000, 0.0000038900000000, 0.0005677400000000 ] - [ 0.0002031300000000, 0.0002404100000000, 0.0011037500000000 ] - [ -0.0002238600000000, 0.0000232800000000, -0.0005801700000000 ] - [ -0.0000281800000000, -0.0000388500000000, -0.0003708800000000 ] - [ -0.0000345300000000, 0.0000376500000000, -0.0007304600000000 ] - [ -0.0000280600000000, 0.0000570300000000, -0.0005203100000000 ] - [ -0.0000390700000000, -0.0000499000000000, -0.0005877200000000 ] - [ 0.0000351600000000, -0.0000034900000000, -0.0005438400000000 ] - [ 0.0009023100000000, -0.0006476500000000, -0.0016101900000000 ] - [ -0.0001258300000000, -0.0000042900000000, -0.0005528600000000 ] - [ 0.0008619300000000, 0.0006297900000000, 0.0004664300000000 ] - [ -0.0001734500000000, -0.0000639100000000, -0.0000270200000000 ] - [ 0.0001165900000000, 0.0003243500000000, 0.0007023900000000 ] - [ 0.0001362500000000, -0.0003174600000000, -0.0006767000000000 ] - [ 0.0002229300000000, -0.0003793700000000, -0.0000423400000000 ] - [ 0.0002246200000000, 0.0003779900000000, 0.0000503700000000 ] - [ -0.0004293600000000, 0.0000117100000000, 0.0000090500000000 ] - [ -0.0004793100000000, 0.0001606000000000, 0.0025819000000000 ] - [ 0.0008797400000000, -0.0000096800000000, 0.0000143400000000 ] - [ -0.0003521100000000, -0.0001190700000000, -0.0026065300000000 ] - [ 0.0000464800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000307000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000240800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000056500000000, 0.0000152600000000, 0.0000194200000000 ] - [ 0.0000025100000000, -0.0000211200000000, -0.0000182100000000 ] - [ -0.0000142700000000, -0.0000001100000000, -0.0000011800000000 ] - [ 0.0000025100000000, 0.0000211200000000, 0.0000182100000000 ] - [ -0.0000142700000000, 0.0000001100000000, 0.0000011800000000 ] - [ 0.0000056500000000, -0.0000152600000000, -0.0000194200000000 ] - [ -0.0004793100000000, -0.0001606000000000, -0.0025819000000000 ] - [ 0.0008797400000000, 0.0000096800000000, -0.0000143400000000 ] - [ -0.0003521100000000, 0.0001190700000000, 0.0026065300000000 ] - [ -0.0004293600000000, -0.0000117100000000, -0.0000090500000000 ] - [ 0.0002229300000000, 0.0003793700000000, 0.0000423400000000 ] - [ 0.0002246200000000, -0.0003779900000000, -0.0000503700000000 ] - [ 0.0001165900000000, -0.0003243500000000, -0.0007023900000000 ] - [ 0.0001362500000000, 0.0003174600000000, 0.0006767000000000 ] - [ -0.0001734500000000, 0.0000639100000000, 0.0000270200000000 ] - [ -0.0302320600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004573200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002013200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002550300000000, 0.0003586500000000, -0.0000146300000000 ] - [ 0.0005042100000000, 0.0000905500000000, 0.0000146000000000 ] - [ 0.0005118200000000, 0.0000127700000000, -0.0000009500000000 ] - [ 0.0005042100000000, -0.0000905500000000, -0.0000146000000000 ] - [ 0.0005118200000000, -0.0000127700000000, 0.0000009500000000 ] - [ 0.0002550300000000, -0.0003586500000000, 0.0000146300000000 ] - [ 0.0000818200000000, 0.0000507100000000, -0.0001113900000000 ] - [ -0.0000218300000000, 0.0003023700000000, 0.0000017300000000 ] - [ 0.0000735900000000, -0.0000675000000000, 0.0001062900000000 ] - [ 0.0000196100000000, -0.0003605800000000, 0.0000004600000000 ] - [ 0.0002594400000000, -0.0001561700000000, -0.0000033900000000 ] - [ -0.0002810500000000, -0.0001432900000000, 0.0000061400000000 ] - [ -0.0003218700000000, 0.0002008700000000, 0.0000294600000000 ] - [ 0.0003147400000000, 0.0001741000000000, -0.0000264500000000 ] - [ -0.0000247900000000, -0.0000006300000000, -0.0000037600000000 ] - [ -0.0000247900000000, 0.0000006300000000, 0.0000037600000000 ] - [ -0.0003218700000000, -0.0002008700000000, -0.0000294600000000 ] - [ 0.0003147400000000, -0.0001741000000000, 0.0000264500000000 ] - [ 0.0002594400000000, 0.0001561700000000, 0.0000033900000000 ] - [ -0.0002810500000000, 0.0001432900000000, -0.0000061400000000 ] - [ 0.0000196100000000, 0.0003605800000000, -0.0000004600000000 ] - [ 0.0000818200000000, -0.0000507100000000, 0.0001113900000000 ] - [ -0.0000218300000000, -0.0003023700000000, -0.0000017300000000 ] - [ 0.0000735900000000, 0.0000675000000000, -0.0001062900000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026559600000000, -0.0015334200000000, -0.0031092100000000 ] - [ 0.0000000000000000, -0.0000959600000000, 0.0003681500000000 ] - [ 0.0026559600000000, -0.0015334200000000, -0.0031092100000000 ] - [ 0.0000000000000000, -0.0005906200000000, 0.0002666300000000 ] - [ -0.0000831000000000, 0.0000479800000000, 0.0003681500000000 ] - [ 0.0000831000000000, 0.0000479800000000, 0.0003681500000000 ] - [ -0.0005114900000000, 0.0002953100000000, 0.0002666300000000 ] - [ 0.0005114900000000, 0.0002953100000000, 0.0002666300000000 ] - [ 0.0000000000000000, 0.0030668400000000, -0.0031092100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1170572900000000 ] - [ -0.0017919800000000, -0.0000227800000000, 0.0013293400000000 ] - [ 0.0017919800000000, -0.0000227800000000, 0.0013293400000000 ] - [ 0.0009157200000000, -0.0015405100000000, 0.0013293400000000 ] - [ -0.0009157200000000, -0.0015405100000000, 0.0013293400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003406100000000 ] - [ -0.0008762600000000, 0.0015632900000000, 0.0013293400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003766600000000 ] - [ 0.0008762600000000, 0.0015632900000000, 0.0013293400000000 ] - [ 0.0000000000000000, -0.0000328700000000, -0.0007170700000000 ] - [ 0.0000130400000000, 0.0000075300000000, -0.0006377700000000 ] - [ -0.0000130400000000, 0.0000075300000000, -0.0006377700000000 ] - [ -0.0000031100000000, -0.0000018000000000, -0.0006250000000000 ] - [ 0.0000031100000000, -0.0000018000000000, -0.0006250000000000 ] - [ 0.0000000000000000, -0.0000150500000000, -0.0006377700000000 ] - [ -0.0000284700000000, 0.0000164400000000, -0.0007170700000000 ] - [ 0.0000000000000000, 0.0000036000000000, -0.0006250000000000 ] - [ 0.0000284700000000, 0.0000164400000000, -0.0007170700000000 ] - [ 0.0000175600000000, 0.0000101400000000, -0.0018476500000000 ] - [ 0.0000000000000000, 0.0000109100000000, -0.0017428500000000 ] - [ -0.0000175600000000, 0.0000101400000000, -0.0018476500000000 ] - [ 0.0000000000000000, -0.0000163000000000, -0.0017441300000000 ] - [ 0.0000094500000000, -0.0000054600000000, -0.0017428500000000 ] - [ -0.0000094500000000, -0.0000054600000000, -0.0017428500000000 ] - [ -0.0000141200000000, 0.0000081500000000, -0.0017441300000000 ] - [ 0.0000141200000000, 0.0000081500000000, -0.0017441300000000 ] - [ 0.0000000000000000, -0.0000202700000000, -0.0018476500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1108467700000000 ] - [ 0.0017984100000000, -0.0000266100000000, 0.0024300800000000 ] - [ -0.0017984100000000, -0.0000266100000000, 0.0024300800000000 ] - [ -0.0008761600000000, 0.0015707800000000, 0.0024300800000000 ] - [ 0.0008761600000000, 0.0015707800000000, 0.0024300800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015067900000000 ] - [ 0.0009222500000000, -0.0015441700000000, 0.0024300800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014681000000000 ] - [ -0.0009222500000000, -0.0015441700000000, 0.0024300800000000 ] - [ 0.0000000000000000, 0.0030650200000000, -0.0042400700000000 ] - [ 0.0005100300000000, 0.0002944600000000, -0.0008444700000000 ] - [ -0.0005100300000000, 0.0002944600000000, -0.0008444700000000 ] - [ 0.0000941900000000, 0.0000543800000000, -0.0007598100000000 ] - [ -0.0000941900000000, 0.0000543800000000, -0.0007598100000000 ] - [ 0.0000000000000000, -0.0005889300000000, -0.0008444700000000 ] - [ 0.0026543800000000, -0.0015325100000000, -0.0042400700000000 ] - [ 0.0000000000000000, -0.0001087600000000, -0.0007598100000000 ] - [ -0.0026543800000000, -0.0015325100000000, -0.0042400700000000 ] - [ 0.0000000000000000, 0.0115867200000000, 0.0084530900000000 ] - [ 0.0017494600000000, 0.0010100500000000, -0.0002627600000000 ] - [ -0.0017494600000000, 0.0010100500000000, -0.0002627600000000 ] - [ 0.0005886500000000, 0.0003398600000000, 0.0001924800000000 ] - [ -0.0005886500000000, 0.0003398600000000, 0.0001924800000000 ] - [ 0.0000000000000000, -0.0020201100000000, -0.0002627600000000 ] - [ 0.0100343900000000, -0.0057933600000000, 0.0084530900000000 ] - [ 0.0000000000000000, -0.0006797200000000, 0.0001924800000000 ] - [ -0.0100343900000000, -0.0057933600000000, 0.0084530900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017224900000000 ] - [ -0.0000025600000000, -0.0000601500000000, 0.0016059900000000 ] - [ 0.0000025600000000, -0.0000601500000000, 0.0016059900000000 ] - [ 0.0000533700000000, 0.0000278600000000, 0.0016059900000000 ] - [ -0.0000533700000000, 0.0000278600000000, 0.0016059900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015490600000000 ] - [ 0.0000508100000000, 0.0000322900000000, 0.0016059900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015508800000000 ] - [ -0.0000508100000000, 0.0000322900000000, 0.0016059900000000 ] - [ -0.0099573800000000, -0.0057489000000000, 0.0083458700000000 ] - [ 0.0000000000000000, -0.0006745600000000, 0.0001960700000000 ] - [ 0.0099573800000000, -0.0057489000000000, 0.0083458700000000 ] - [ 0.0000000000000000, -0.0020091600000000, -0.0002610800000000 ] - [ -0.0005841900000000, 0.0003372800000000, 0.0001960700000000 ] - [ 0.0005841900000000, 0.0003372800000000, 0.0001960700000000 ] - [ -0.0017399800000000, 0.0010045800000000, -0.0002610800000000 ] - [ 0.0017399800000000, 0.0010045800000000, -0.0002610800000000 ] - [ 0.0000000000000000, 0.0114977900000000, 0.0083458700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2675121900000000 ] - [ 0.0002430200000000, 0.0000170800000000, -0.0028234900000000 ] - [ -0.0002430200000000, 0.0000170800000000, -0.0028234900000000 ] - [ -0.0001363100000000, 0.0002019200000000, -0.0028234900000000 ] - [ 0.0001363100000000, 0.0002019200000000, -0.0028234900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012913500000000 ] - [ 0.0001067200000000, -0.0002190000000000, -0.0028234900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012909200000000 ] - [ -0.0001067200000000, -0.0002190000000000, -0.0028234900000000 ] - [ -0.0001103200000000, -0.0000636900000000, 0.0013014600000000 ] - [ 0.0000000000000000, 0.0003011800000000, 0.0006107400000000 ] - [ 0.0001103200000000, -0.0000636900000000, 0.0013014600000000 ] - [ 0.0000000000000000, -0.0003343600000000, 0.0006448100000000 ] - [ 0.0002608300000000, -0.0001505900000000, 0.0006107400000000 ] - [ -0.0002608300000000, -0.0001505900000000, 0.0006107400000000 ] - [ -0.0002895600000000, 0.0001671800000000, 0.0006448100000000 ] - [ 0.0002895600000000, 0.0001671800000000, 0.0006448100000000 ] - [ 0.0000000000000000, 0.0001273900000000, 0.0013014600000000 ] - [ 0.0000000000000000, 0.0001250600000000, 0.0013002500000000 ] - [ -0.0003458400000000, -0.0001996700000000, 0.0006431900000000 ] - [ 0.0003458400000000, -0.0001996700000000, 0.0006431900000000 ] - [ 0.0002711400000000, 0.0001565400000000, 0.0006105500000000 ] - [ -0.0002711400000000, 0.0001565400000000, 0.0006105500000000 ] - [ 0.0000000000000000, 0.0003993500000000, 0.0006431900000000 ] - [ 0.0001083000000000, -0.0000625300000000, 0.0013002500000000 ] - [ 0.0000000000000000, -0.0003130800000000, 0.0006105500000000 ] - [ -0.0001083000000000, -0.0000625300000000, 0.0013002500000000 ]