# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/698c2b58-e36e-41c4-9f5a-abb46ca62413/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 NaInO2 / R-3m (166) / materials id 5175](https://mdr.nims.go.jp/datasets/80f3fe2b-ac56-4360-88ec-72a5d8e0588b) ## 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: - [ 1.622519100000001, 0.936761839999999, 5.463216313333328 ] # a - [ -1.622519099999999, 0.936761839999999, 5.463216313333328 ] # b - [ 0.000000000000002, -1.873523680000001, 5.463216313333328 ] # c points: - symbol: O # 1 coordinates: [ 0.261799950000000, 0.261799960000003, 0.261799950000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.738200050000000, 0.738200050000002, 0.738200050000000 ] mass: 15.999400 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 22.989769 - symbol: In # 4 coordinates: [ 1.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.308162782182348, 0.177917865085822, 0.061014119561734 ] # a* - [ -0.308162782182348, 0.177917865085822, 0.061014119561734 ] # b* - [ 0.000000000000000, -0.355835730171645, 0.061014119561734 ] # c*unit_cell: lattice: - [ 3.245038200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.622519100000000, 2.810285520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.389648940000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738200050000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071533380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.404866720000000 ] mass: 15.999400 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: In # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 10supercell: lattice: - [ 9.735114600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.867557300000001, 8.430856559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.389648940000001 ] # c points: - symbol: O # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.928466620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.738200050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.261799950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.071533380000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.595133280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.404866720000000 ] mass: 15.999400 reduced_to: 10 - symbol: Na # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: In # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.199789300000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.199789300000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.596965130000000 ]- # 2 (O) - [ -2.199789300000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.199789300000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.596965130000000 ]- # 3 (Na) - [ 0.990522120000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.990522120000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.404366850000000 ]- # 4 (In) - [ 3.409056480000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.409056480000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.789563410000000 ]dielectric_constant: - [ 4.264333930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.264333940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.383774500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0892873900000000, -0.0006801100000000, -0.0007318000000000 ] - [ 0.0140830300000000, -0.0006415900000000, 0.0009445200000000 ] - [ 0.0139283600000000, 0.0006219800000000, -0.0008525500000000 ] - [ 0.0012249200000000, -0.0079896200000000, -0.0004522700000000 ] - [ 0.0012137000000000, 0.0080378500000000, 0.0005337800000000 ] - [ 0.0013841200000000, 0.0000082800000000, 0.0000459700000000 ] - [ 0.0012018600000000, -0.0067523600000000, 0.0004525500000000 ] - [ 0.0013850100000000, -0.0000063700000000, 0.0000464700000000 ] - [ 0.0012355500000000, 0.0067461800000000, -0.0003586500000000 ] - [ -0.0012448300000000, 0.0000042200000000, -0.0000365200000000 ] - [ 0.0005208200000000, -0.0004812300000000, -0.0008871100000000 ] - [ 0.0005217800000000, 0.0004769800000000, 0.0007912900000000 ] - [ -0.0000021000000000, -0.0007144300000000, 0.0023993800000000 ] - [ -0.0000102300000000, 0.0007152200000000, -0.0024948900000000 ] - [ 0.0008282800000000, 0.0000015600000000, -0.0000489700000000 ] - [ 0.0001601400000000, -0.0003849400000000, 0.0000256000000000 ] - [ -0.0003089600000000, -0.0000005300000000, -0.0000458600000000 ] - [ 0.0001604000000000, 0.0003871500000000, -0.0001175000000000 ] - [ -0.0005324200000000, 0.0000001500000000, 0.0000448800000000 ] - [ 0.0002905600000000, -0.0001443600000000, 0.0005906100000000 ] - [ 0.0002905600000000, 0.0001439300000000, -0.0005028800000000 ] - [ -0.0001501500000000, -0.0002189100000000, -0.0003821700000000 ] - [ -0.0001516700000000, 0.0002211200000000, 0.0004698600000000 ] - [ 0.0002708400000000, 0.0000009100000000, 0.0000455500000000 ] - [ -0.0000163200000000, -0.0001667300000000, 0.0000328300000000 ] - [ 0.0000408800000000, -0.0000015300000000, 0.0000423800000000 ] - [ -0.0000171300000000, 0.0001653300000000, 0.0000568100000000 ] - [ 0.0026031400000000, -0.0059559700000000, 0.0089418000000000 ] - [ 0.0035961400000000, -0.0000053300000000, -0.0000346000000000 ] - [ 0.0026363600000000, 0.0058977800000000, -0.0089584700000000 ] - [ -0.0076456800000000, -0.0000185200000000, -0.0000571900000000 ] - [ 0.0014105700000000, 0.0015362400000000, 0.0011396100000000 ] - [ 0.0014355600000000, -0.0015418400000000, -0.0012355400000000 ] - [ 0.0006751000000000, -0.0016882700000000, -0.0004400000000000 ] - [ 0.0006739600000000, 0.0016854100000000, 0.0003496500000000 ] - [ -0.0012424300000000, 0.0000036900000000, -0.0000466800000000 ] - [ -0.0001533900000000, -0.0002207400000000, -0.0001707400000000 ] - [ 0.0002706100000000, -0.0000007400000000, 0.0000459800000000 ] - [ -0.0001494800000000, 0.0002196100000000, 0.0002651800000000 ] - [ -0.0005330800000000, -0.0000000100000000, 0.0000463700000000 ] - [ 0.0002900400000000, 0.0001450700000000, -0.0001691200000000 ] - [ 0.0002914100000000, -0.0001430900000000, 0.0002623600000000 ] - [ -0.0000167000000000, -0.0001664400000000, -0.0000493900000000 ] - [ -0.0000170400000000, 0.0001660300000000, 0.0001437900000000 ] - [ 0.0000406500000000, 0.0000016200000000, 0.0000479400000000 ] - [ -0.0001162100000000, 0.0000008600000000, -0.0000463200000000 ] - [ 0.0000565800000000, 0.0000351100000000, 0.0000015400000000 ] - [ 0.0000575200000000, -0.0000330900000000, -0.0000943300000000 ] - [ -0.0000102700000000, -0.0000741600000000, -0.0000951000000000 ] - [ -0.0000106100000000, 0.0000725400000000, 0.0000002100000000 ] - [ 0.0000230000000000, -0.0000008700000000, -0.0000470700000000 ] - [ -0.0000698600000000, -0.0000390400000000, -0.0000455500000000 ] - [ 0.0001433500000000, -0.0000009400000000, -0.0000463900000000 ] - [ -0.0000696800000000, 0.0000385300000000, -0.0000471800000000 ] - [ 0.0038689400000000, -0.0003699700000000, -0.0003376200000000 ] - [ -0.0017124100000000, 0.0000032100000000, 0.0000043600000000 ] - [ 0.0037013800000000, 0.0002728800000000, 0.0001748700000000 ] - [ 0.0032288300000000, -0.0000052600000000, 0.0000065600000000 ] - [ -0.0010803300000000, -0.0009989700000000, 0.0009158100000000 ] - [ -0.0010795300000000, 0.0009890700000000, -0.0009089500000000 ] - [ -0.0002850800000000, 0.0008238800000000, -0.0000937000000000 ] - [ -0.0002874600000000, -0.0008226700000000, 0.0000931100000000 ] - [ 0.0006415300000000, -0.0000042800000000, -0.0000005700000000 ] - [ 0.0015833600000000, -0.0000027600000000, 0.0000022800000000 ] - [ -0.0008177600000000, -0.0003114500000000, -0.0007717300000000 ] - [ -0.0008208100000000, 0.0003124400000000, 0.0007695700000000 ] - [ 0.0001803600000000, 0.0003168400000000, 0.0001868600000000 ] - [ 0.0001869700000000, -0.0003156400000000, -0.0001859000000000 ] - [ -0.0003103500000000, -0.0000012300000000, -0.0000008500000000 ] - [ 0.0002261900000000, 0.0008661400000000, -0.0005835200000000 ] - [ -0.0003643700000000, 0.0000014500000000, -0.0000010200000000 ] - [ 0.0002263600000000, -0.0008666400000000, 0.0005850300000000 ] - [ 0.0000627000000000, 0.0000001100000000, 0.0000000600000000 ] - [ -0.0000315200000000, 0.0000162800000000, 0.0000190500000000 ] - [ -0.0000314300000000, -0.0000163100000000, -0.0000194500000000 ] - [ 0.0000334900000000, 0.0000172000000000, -0.0000378000000000 ] - [ 0.0000329000000000, -0.0000168900000000, 0.0000383100000000 ] - [ -0.0000669400000000, -0.0000002100000000, 0.0000000600000000 ] - [ 0.0000019800000000, 0.0000397000000000, -0.0000099100000000 ] - [ -0.0000033000000000, -0.0000003100000000, -0.0000001500000000 ] - [ 0.0000014300000000, -0.0000395100000000, 0.0000098900000000 ] - [ 0.0015378100000000, 0.0000050000000000, -0.0000092100000000 ] - [ -0.0007464500000000, 0.0000764800000000, 0.0006893000000000 ] - [ -0.0007526500000000, -0.0000780700000000, -0.0006866400000000 ] - [ 0.0001792800000000, 0.0007738100000000, -0.0005082400000000 ] - [ 0.0001727400000000, -0.0007726300000000, 0.0005025700000000 ] - [ -0.0003221800000000, -0.0000038800000000, 0.0000012300000000 ] - [ 0.0003220100000000, 0.0003758100000000, 0.0001796600000000 ] - [ -0.0006144000000000, -0.0000005600000000, 0.0000005700000000 ] - [ 0.0003100300000000, -0.0003771500000000, -0.0001852000000000 ] - [ 0.0132595800000000, 0.0000738900000000, -0.0000344100000000 ] - [ -0.0049144900000000, 0.0044968700000000, -0.0012137000000000 ] - [ -0.0049274800000000, -0.0044587200000000, 0.0011937500000000 ] - [ 0.0226604900000000, -0.0053679100000000, -0.0088108900000000 ] - [ 0.0237649800000000, 0.0061299300000000, 0.0097533200000000 ] - [ -0.0078898600000000, -0.0000165300000000, -0.0000173300000000 ] - [ -0.0015714600000000, 0.0036389600000000, -0.0001950500000000 ] - [ 0.0028340300000000, 0.0000120900000000, -0.0000104400000000 ] - [ -0.0015714300000000, -0.0036568100000000, 0.0001980800000000 ] - [ 0.0001920100000000, 0.0000552800000000, -0.0003364400000000 ] - [ -0.0003901300000000, -0.0000005800000000, 0.0000022100000000 ] - [ 0.0001957200000000, -0.0000599000000000, 0.0003403000000000 ] - [ 0.0002921900000000, -0.0000000600000000, 0.0000050600000000 ] - [ -0.0001476500000000, -0.0001117600000000, -0.0000782700000000 ] - [ -0.0001467100000000, 0.0001108800000000, 0.0000818400000000 ] - [ -0.0000232600000000, 0.0002129700000000, -0.0001225500000000 ] - [ -0.0000217300000000, -0.0002104900000000, 0.0001322800000000 ] - [ 0.0000447400000000, 0.0000043700000000, 0.0000015200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0915482900000000 ] - [ -0.0009092600000000, 0.0000539400000000, -0.0042209100000000 ] - [ 0.0009092600000000, 0.0000539400000000, -0.0042209100000000 ] - [ 0.0004079200000000, -0.0008144200000000, -0.0042209100000000 ] - [ -0.0004079200000000, -0.0008144200000000, -0.0042209100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013711800000000 ] - [ -0.0005013500000000, 0.0007604800000000, -0.0042209100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013730100000000 ] - [ 0.0005013500000000, 0.0007604800000000, -0.0042209100000000 ] - [ 0.0000000000000000, 0.0028109300000000, 0.0038696700000000 ] - [ -0.0008374200000000, 0.0004834800000000, -0.0000962000000000 ] - [ 0.0008374200000000, 0.0004834800000000, -0.0000962000000000 ] - [ 0.0024343400000000, -0.0014054700000000, 0.0038696700000000 ] - [ -0.0024343400000000, -0.0014054700000000, 0.0038696700000000 ] - [ 0.0000000000000000, -0.0000839400000000, -0.0005876400000000 ] - [ 0.0000726900000000, 0.0000419700000000, -0.0005876400000000 ] - [ 0.0000000000000000, -0.0009669700000000, -0.0000962000000000 ] - [ -0.0000726900000000, 0.0000419700000000, -0.0005876400000000 ] - [ 0.0000000000000000, -0.0002495200000000, 0.0013801600000000 ] - [ 0.0002152000000000, -0.0001242400000000, 0.0011523200000000 ] - [ -0.0002152000000000, -0.0001242400000000, 0.0011523200000000 ] - [ -0.0002160900000000, 0.0001247600000000, 0.0013801600000000 ] - [ 0.0002160900000000, 0.0001247600000000, 0.0013801600000000 ] - [ 0.0000000000000000, 0.0001115100000000, 0.0007461200000000 ] - [ -0.0000965700000000, -0.0000557600000000, 0.0007461200000000 ] - [ 0.0000000000000000, 0.0002484900000000, 0.0011523200000000 ] - [ 0.0000965700000000, -0.0000557600000000, 0.0007461200000000 ] - [ 0.0090102300000000, -0.0052020600000000, 0.0058398100000000 ] - [ 0.0000000000000000, 0.0004611900000000, -0.0011502000000000 ] - [ -0.0090102300000000, -0.0052020600000000, 0.0058398100000000 ] - [ 0.0000000000000000, 0.0104041100000000, 0.0058398100000000 ] - [ 0.0011879800000000, 0.0006858800000000, -0.0006952000000000 ] - [ -0.0011879800000000, 0.0006858800000000, -0.0006952000000000 ] - [ -0.0003994000000000, -0.0002305900000000, -0.0011502000000000 ] - [ 0.0003994000000000, -0.0002305900000000, -0.0011502000000000 ] - [ 0.0000000000000000, -0.0013717700000000, -0.0006952000000000 ] - [ -0.0004205800000000, 0.0002428200000000, 0.0013783100000000 ] - [ 0.0000000000000000, 0.0000150600000000, 0.0007478000000000 ] - [ 0.0004205800000000, 0.0002428200000000, 0.0013783100000000 ] - [ 0.0000000000000000, -0.0004856500000000, 0.0013783100000000 ] - [ -0.0005449800000000, -0.0003146400000000, 0.0011516300000000 ] - [ 0.0005449800000000, -0.0003146400000000, 0.0011516300000000 ] - [ -0.0000130400000000, -0.0000075300000000, 0.0007478000000000 ] - [ 0.0000130400000000, -0.0000075300000000, 0.0007478000000000 ] - [ 0.0000000000000000, 0.0006292800000000, 0.0011516300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011109900000000 ] - [ 0.0000473500000000, 0.0000260200000000, 0.0010039100000000 ] - [ -0.0000473500000000, 0.0000260200000000, 0.0010039100000000 ] - [ -0.0000462100000000, 0.0000280000000000, 0.0010039100000000 ] - [ 0.0000462100000000, 0.0000280000000000, 0.0010039100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009359400000000 ] - [ 0.0000011400000000, -0.0000540200000000, 0.0010039100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009962600000000 ] - [ -0.0000011400000000, -0.0000540200000000, 0.0010039100000000 ] - [ 0.0014012900000000, -0.0008090300000000, 0.0027102900000000 ] - [ 0.0000000000000000, -0.0000211400000000, 0.0011058600000000 ] - [ -0.0014012900000000, -0.0008090300000000, 0.0027102900000000 ] - [ 0.0000000000000000, 0.0016180700000000, 0.0027102900000000 ] - [ 0.0010357200000000, 0.0005979700000000, 0.0010694200000000 ] - [ -0.0010357200000000, 0.0005979700000000, 0.0010694200000000 ] - [ 0.0000183000000000, 0.0000105700000000, 0.0011058600000000 ] - [ -0.0000183000000000, 0.0000105700000000, 0.0011058600000000 ] - [ 0.0000000000000000, -0.0011959400000000, 0.0010694200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019808800000000 ] - [ -0.0007530100000000, -0.0004745000000000, -0.0009161500000000 ] - [ 0.0007530100000000, -0.0004745000000000, -0.0009161500000000 ] - [ 0.0007874300000000, -0.0004148800000000, -0.0009161500000000 ] - [ -0.0007874300000000, -0.0004148800000000, -0.0009161500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003223500000000 ] - [ 0.0000344200000000, 0.0008893800000000, -0.0009161500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004452000000000 ] - [ -0.0000344200000000, 0.0008893800000000, -0.0009161500000000 ] - [ 0.0000000000000000, -0.0000338200000000, -0.0009933600000000 ] - [ 0.0000809700000000, -0.0000467500000000, -0.0008820700000000 ] - [ -0.0000809700000000, -0.0000467500000000, -0.0008820700000000 ] - [ -0.0000292900000000, 0.0000169100000000, -0.0009933600000000 ] - [ 0.0000292900000000, 0.0000169100000000, -0.0009933600000000 ] - [ 0.0000000000000000, -0.0000632600000000, -0.0008726100000000 ] - [ 0.0000547800000000, 0.0000316300000000, -0.0008726100000000 ] - [ 0.0000000000000000, 0.0000935000000000, -0.0008820700000000 ] - [ -0.0000547800000000, 0.0000316300000000, -0.0008726100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041692100000000 ] - [ 0.0015404600000000, -0.0005858000000000, -0.0010345100000000 ] - [ -0.0015404600000000, -0.0005858000000000, -0.0010345100000000 ] - [ -0.0002629100000000, 0.0016269800000000, -0.0010345100000000 ] - [ 0.0002629100000000, 0.0016269800000000, -0.0010345100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000438400000000 ] - [ 0.0012775500000000, -0.0010411800000000, -0.0010345100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006259500000000 ] - [ -0.0012775500000000, -0.0010411800000000, -0.0010345100000000 ] - [ 0.0000000000000000, -0.0177610300000000, 0.0241626700000000 ] - [ -0.0020885100000000, 0.0012058000000000, 0.0046916500000000 ] - [ 0.0020885100000000, 0.0012058000000000, 0.0046916500000000 ] - [ -0.0153815100000000, 0.0088805200000000, 0.0241626700000000 ] - [ 0.0153815100000000, 0.0088805200000000, 0.0241626700000000 ] - [ 0.0000000000000000, 0.0000104400000000, 0.0020753100000000 ] - [ -0.0000090400000000, -0.0000052200000000, 0.0020753100000000 ] - [ 0.0000000000000000, -0.0024116000000000, 0.0046916500000000 ] - [ 0.0000090400000000, -0.0000052200000000, 0.0020753100000000 ] - [ -0.0000749900000000, 0.0000433000000000, -0.0014162900000000 ] - [ 0.0000000000000000, -0.0001773900000000, -0.0010512100000000 ] - [ 0.0000749900000000, 0.0000433000000000, -0.0014162900000000 ] - [ 0.0000000000000000, -0.0000865900000000, -0.0014162900000000 ] - [ -0.0002299200000000, -0.0001327500000000, -0.0010845300000000 ] - [ 0.0002299200000000, -0.0001327500000000, -0.0010845300000000 ] - [ 0.0001536200000000, 0.0000886900000000, -0.0010512100000000 ] - [ -0.0001536200000000, 0.0000886900000000, -0.0010512100000000 ] - [ 0.0000000000000000, 0.0002654900000000, -0.0010845300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0910860200000000 ] - [ 0.0008870800000000, -0.0000484200000000, 0.0043040600000000 ] - [ -0.0008870800000000, -0.0000484200000000, 0.0043040600000000 ] - [ -0.0004016100000000, 0.0007924400000000, 0.0043040600000000 ] - [ 0.0004016100000000, 0.0007924400000000, 0.0043040600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014586200000000 ] - [ 0.0004854700000000, -0.0007440200000000, 0.0043040600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014583700000000 ] - [ -0.0004854700000000, -0.0007440200000000, 0.0043040600000000 ] - [ 0.0000000000000000, -0.0028375700000000, -0.0039754800000000 ] - [ 0.0008416300000000, -0.0004859100000000, 0.0000216600000000 ] - [ -0.0008416300000000, -0.0004859100000000, 0.0000216600000000 ] - [ -0.0024574000000000, 0.0014187800000000, -0.0039754800000000 ] - [ 0.0024574000000000, 0.0014187800000000, -0.0039754800000000 ] - [ 0.0000000000000000, 0.0000811200000000, 0.0005143300000000 ] - [ -0.0000702500000000, -0.0000405600000000, 0.0005143300000000 ] - [ 0.0000000000000000, 0.0009718300000000, 0.0000216600000000 ] - [ 0.0000702500000000, -0.0000405600000000, 0.0005143300000000 ] - [ 0.0000000000000000, 0.0002525400000000, -0.0013066300000000 ] - [ -0.0002145100000000, 0.0001238500000000, -0.0010761100000000 ] - [ 0.0002145100000000, 0.0001238500000000, -0.0010761100000000 ] - [ 0.0002187000000000, -0.0001262700000000, -0.0013066300000000 ] - [ -0.0002187000000000, -0.0001262700000000, -0.0013066300000000 ] - [ 0.0000000000000000, -0.0001115800000000, -0.0006729100000000 ] - [ 0.0000966300000000, 0.0000557900000000, -0.0006729100000000 ] - [ 0.0000000000000000, -0.0002476900000000, -0.0010761100000000 ] - [ -0.0000966300000000, 0.0000557900000000, -0.0006729100000000 ] - [ -0.0088900700000000, 0.0051326800000000, -0.0058376900000000 ] - [ 0.0000000000000000, -0.0004532900000000, 0.0010623300000000 ] - [ 0.0088900700000000, 0.0051326800000000, -0.0058376900000000 ] - [ 0.0000000000000000, -0.0102653600000000, -0.0058376900000000 ] - [ -0.0011901800000000, -0.0006871500000000, 0.0006058000000000 ] - [ 0.0011901800000000, -0.0006871500000000, 0.0006058000000000 ] - [ 0.0003925600000000, 0.0002266500000000, 0.0010623300000000 ] - [ -0.0003925600000000, 0.0002266500000000, 0.0010623300000000 ] - [ 0.0000000000000000, 0.0013743000000000, 0.0006058000000000 ] - [ 0.0004290200000000, -0.0002477000000000, -0.0013053900000000 ] - [ 0.0000000000000000, -0.0000141700000000, -0.0006706700000000 ] - [ -0.0004290200000000, -0.0002477000000000, -0.0013053900000000 ] - [ 0.0000000000000000, 0.0004953900000000, -0.0013053900000000 ] - [ 0.0005477300000000, 0.0003162300000000, -0.0010741500000000 ] - [ -0.0005477300000000, 0.0003162300000000, -0.0010741500000000 ] - [ 0.0000122700000000, 0.0000070800000000, -0.0006706700000000 ] - [ -0.0000122700000000, 0.0000070800000000, -0.0006706700000000 ] - [ 0.0000000000000000, -0.0006324600000000, -0.0010741500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012007200000000 ] - [ -0.0000483400000000, -0.0000270400000000, -0.0010852900000000 ] - [ 0.0000483400000000, -0.0000270400000000, -0.0010852900000000 ] - [ 0.0000475900000000, -0.0000283400000000, -0.0010852900000000 ] - [ -0.0000475900000000, -0.0000283400000000, -0.0010852900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010240800000000 ] - [ -0.0000007500000000, 0.0000553800000000, -0.0010852900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010762000000000 ] - [ 0.0000007500000000, 0.0000553800000000, -0.0010852900000000 ] - [ -0.0012435100000000, 0.0007179400000000, -0.0028541800000000 ] - [ 0.0000000000000000, 0.0000205100000000, -0.0011162900000000 ] - [ 0.0012435100000000, 0.0007179400000000, -0.0028541800000000 ] - [ 0.0000000000000000, -0.0014358800000000, -0.0028541800000000 ] - [ -0.0010403600000000, -0.0006006500000000, -0.0010789500000000 ] - [ 0.0010403600000000, -0.0006006500000000, -0.0010789500000000 ] - [ -0.0000177600000000, -0.0000102500000000, -0.0011162900000000 ] - [ 0.0000177600000000, -0.0000102500000000, -0.0011162900000000 ] - [ 0.0000000000000000, 0.0012013000000000, -0.0010789500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019723000000000 ] - [ 0.0007520500000000, 0.0004730600000000, 0.0009163700000000 ] - [ -0.0007520500000000, 0.0004730600000000, 0.0009163700000000 ] - [ -0.0007857100000000, 0.0004147600000000, 0.0009163700000000 ] - [ 0.0007857100000000, 0.0004147600000000, 0.0009163700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003219900000000 ] - [ -0.0000336600000000, -0.0008878300000000, 0.0009163700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004471000000000 ] - [ 0.0000336600000000, -0.0008878300000000, 0.0009163700000000 ] - [ 0.0000000000000000, 0.0000337800000000, 0.0009956400000000 ] - [ -0.0000811400000000, 0.0000468500000000, 0.0008852600000000 ] - [ 0.0000811400000000, 0.0000468500000000, 0.0008852600000000 ] - [ 0.0000292500000000, -0.0000168900000000, 0.0009956400000000 ] - [ -0.0000292500000000, -0.0000168900000000, 0.0009956400000000 ] - [ 0.0000000000000000, 0.0000648400000000, 0.0008751100000000 ] - [ -0.0000561500000000, -0.0000324200000000, 0.0008751100000000 ] - [ 0.0000000000000000, -0.0000936900000000, 0.0008852600000000 ] - [ 0.0000561500000000, -0.0000324200000000, 0.0008751100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041996200000000 ] - [ -0.0015505400000000, 0.0005906100000000, 0.0010337600000000 ] - [ 0.0015505400000000, 0.0005906100000000, 0.0010337600000000 ] - [ 0.0002637900000000, -0.0016381100000000, 0.0010337600000000 ] - [ -0.0002637900000000, -0.0016381100000000, 0.0010337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000523400000000 ] - [ -0.0012867500000000, 0.0010475000000000, 0.0010337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006216300000000 ] - [ 0.0012867500000000, 0.0010475000000000, 0.0010337600000000 ] - [ 0.0000000000000000, 0.0170412100000000, -0.0239232600000000 ] - [ 0.0020896900000000, -0.0012064800000000, -0.0046618900000000 ] - [ -0.0020896900000000, -0.0012064800000000, -0.0046618900000000 ] - [ 0.0147581200000000, -0.0085206100000000, -0.0239232600000000 ] - [ -0.0147581200000000, -0.0085206100000000, -0.0239232600000000 ] - [ 0.0000000000000000, -0.0000046200000000, -0.0020570100000000 ] - [ 0.0000040000000000, 0.0000023100000000, -0.0020570100000000 ] - [ 0.0000000000000000, 0.0024129600000000, -0.0046618900000000 ] - [ -0.0000040000000000, 0.0000023100000000, -0.0020570100000000 ] - [ 0.0000748600000000, -0.0000432200000000, 0.0014238900000000 ] - [ 0.0000000000000000, 0.0001776900000000, 0.0010589500000000 ] - [ -0.0000748600000000, -0.0000432200000000, 0.0014238900000000 ] - [ 0.0000000000000000, 0.0000864400000000, 0.0014238900000000 ] - [ 0.0002292700000000, 0.0001323700000000, 0.0010924200000000 ] - [ -0.0002292700000000, 0.0001323700000000, 0.0010924200000000 ] - [ -0.0001538900000000, -0.0000888500000000, 0.0010589500000000 ] - [ 0.0001538900000000, -0.0000888500000000, 0.0010589500000000 ] - [ 0.0000000000000000, -0.0002647300000000, 0.0010924200000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037007300000000, -0.0002724300000000, 0.0014393300000000 ] - [ 0.0038757200000000, 0.0003705400000000, -0.0012070100000000 ] - [ -0.0017113200000000, -0.0000045100000000, 0.0000287100000000 ] - [ -0.0002846500000000, 0.0008241300000000, 0.0000502100000000 ] - [ 0.0006453700000000, 0.0000011300000000, 0.0000378700000000 ] - [ -0.0002850100000000, -0.0008217700000000, 0.0000149000000000 ] - [ 0.0032306800000000, 0.0000062300000000, 0.0000331900000000 ] - [ -0.0010797200000000, 0.0010008300000000, -0.0010098700000000 ] - [ -0.0010754500000000, -0.0009899400000000, 0.0010663200000000 ] - [ 0.0037007300000000, 0.0002724300000000, -0.0014393300000000 ] - [ 0.0038757200000000, -0.0003705400000000, 0.0012070100000000 ] - [ -0.0017113200000000, 0.0000045100000000, -0.0000287100000000 ] - [ -0.0010754500000000, 0.0009899400000000, -0.0010663200000000 ] - [ 0.0032306800000000, -0.0000062300000000, -0.0000331900000000 ] - [ -0.0010797200000000, -0.0010008300000000, 0.0010098700000000 ] - [ 0.0006453700000000, -0.0000011300000000, -0.0000378700000000 ] - [ -0.0002850100000000, 0.0008217700000000, -0.0000149000000000 ] - [ -0.0002846500000000, -0.0008241300000000, -0.0000502100000000 ] - [ 0.0000342800000000, -0.0000157100000000, 0.0000643400000000 ] - [ 0.0000363000000000, 0.0000171300000000, 0.0000038100000000 ] - [ -0.0000640700000000, 0.0000001100000000, 0.0000368800000000 ] - [ -0.0000280700000000, 0.0000138300000000, 0.0001172200000000 ] - [ 0.0000650400000000, -0.0000006200000000, 0.0000340500000000 ] - [ -0.0000303600000000, -0.0000166600000000, -0.0000469600000000 ] - [ -0.0000010400000000, 0.0000009600000000, 0.0000343200000000 ] - [ 0.0000045600000000, 0.0000405100000000, 0.0000921900000000 ] - [ 0.0000033000000000, -0.0000395100000000, -0.0000202100000000 ] - [ 0.0015872000000000, 0.0000021400000000, -0.0000343200000000 ] - [ -0.0008148300000000, 0.0002590100000000, -0.0007877500000000 ] - [ -0.0008210100000000, -0.0002669400000000, 0.0007181700000000 ] - [ 0.0001882800000000, 0.0008918700000000, 0.0007515100000000 ] - [ 0.0001845400000000, -0.0008885800000000, -0.0008200000000000 ] - [ -0.0003102800000000, -0.0000003500000000, -0.0000318000000000 ] - [ 0.0002300300000000, 0.0002933500000000, 0.0000019900000000 ] - [ -0.0003608600000000, 0.0000032600000000, -0.0000379500000000 ] - [ 0.0002251500000000, -0.0002931400000000, -0.0000666600000000 ] - [ 0.0015872000000000, -0.0000021400000000, 0.0000343200000000 ] - [ -0.0008148300000000, -0.0002590100000000, 0.0007877500000000 ] - [ -0.0008210100000000, 0.0002669400000000, -0.0007181700000000 ] - [ 0.0002251500000000, 0.0002931400000000, 0.0000666600000000 ] - [ 0.0002300300000000, -0.0002933500000000, -0.0000019900000000 ] - [ -0.0003608600000000, -0.0000032600000000, 0.0000379500000000 ] - [ 0.0001845400000000, 0.0008885800000000, 0.0008200000000000 ] - [ -0.0003102800000000, 0.0000003500000000, 0.0000318000000000 ] - [ 0.0001882800000000, -0.0008918700000000, -0.0007515100000000 ] - [ 0.0000342800000000, 0.0000157100000000, -0.0000643400000000 ] - [ 0.0000363000000000, -0.0000171300000000, -0.0000038100000000 ] - [ -0.0000640700000000, -0.0000001100000000, -0.0000368800000000 ] - [ 0.0000033000000000, 0.0000395100000000, 0.0000202100000000 ] - [ -0.0000010400000000, -0.0000009600000000, -0.0000343200000000 ] - [ 0.0000045600000000, -0.0000405100000000, -0.0000921900000000 ] - [ 0.0000650400000000, 0.0000006200000000, -0.0000340500000000 ] - [ -0.0000303600000000, 0.0000166600000000, 0.0000469600000000 ] - [ -0.0000280700000000, -0.0000138300000000, -0.0001172200000000 ] - [ -0.0311840200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0056927900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0056087100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004335900000000, -0.0030085900000000, 0.0001780800000000 ] - [ 0.0004226700000000, 0.0030246700000000, -0.0001768200000000 ] - [ 0.0004558200000000, 0.0000021300000000, 0.0000015000000000 ] - [ 0.0004226700000000, -0.0030246700000000, 0.0001768200000000 ] - [ 0.0004558200000000, -0.0000021300000000, -0.0000015000000000 ] - [ 0.0004335900000000, 0.0030085900000000, -0.0001780800000000 ] - [ -0.0000878400000000, 0.0000307300000000, -0.0001614800000000 ] - [ -0.0000881100000000, -0.0000307100000000, 0.0001603900000000 ] - [ 0.0001670000000000, -0.0000009700000000, -0.0000006600000000 ] - [ 0.0000715600000000, -0.0000556900000000, -0.0000505500000000 ] - [ -0.0001469900000000, 0.0000001600000000, -0.0000002200000000 ] - [ 0.0000694800000000, 0.0000565400000000, 0.0000486500000000 ] - [ -0.0000353900000000, 0.0000001200000000, -0.0000008300000000 ] - [ 0.0000156200000000, -0.0000934600000000, 0.0000741300000000 ] - [ 0.0000153400000000, 0.0000932300000000, -0.0000741700000000 ] - [ -0.0000878400000000, -0.0000307300000000, 0.0001614800000000 ] - [ -0.0000881100000000, 0.0000307100000000, -0.0001603900000000 ] - [ 0.0001670000000000, 0.0000009700000000, 0.0000006600000000 ] - [ 0.0000153400000000, -0.0000932300000000, 0.0000741700000000 ] - [ -0.0000353900000000, -0.0000001200000000, 0.0000008300000000 ] - [ 0.0000156200000000, 0.0000934600000000, -0.0000741300000000 ] - [ -0.0001469900000000, -0.0000001600000000, 0.0000002200000000 ] - [ 0.0000694800000000, -0.0000565400000000, -0.0000486500000000 ] - [ 0.0000715600000000, 0.0000556900000000, 0.0000505500000000 ] - [ 0.0002682800000000, -0.0030227600000000, 0.0054191000000000 ] - [ 0.0002473700000000, 0.0030294900000000, -0.0054521400000000 ] - [ 0.0017422200000000, -0.0000028600000000, -0.0000059600000000 ] - [ -0.0001446000000000, -0.0010868800000000, 0.0004545000000000 ] - [ 0.0003410900000000, -0.0000035900000000, 0.0000004900000000 ] - [ -0.0001485300000000, 0.0010935700000000, -0.0004628800000000 ] - [ -0.0049826900000000, 0.0000097800000000, 0.0000109600000000 ] - [ 0.0020946800000000, -0.0010150800000000, -0.0010258000000000 ] - [ 0.0021009600000000, 0.0010142000000000, 0.0010231400000000 ] - [ 0.0002682800000000, 0.0030227600000000, -0.0054191000000000 ] - [ 0.0002473700000000, -0.0030294900000000, 0.0054521400000000 ] - [ 0.0017422200000000, 0.0000028600000000, 0.0000059600000000 ] - [ 0.0021009600000000, -0.0010142000000000, -0.0010231400000000 ] - [ -0.0049826900000000, -0.0000097800000000, -0.0000109600000000 ] - [ 0.0020946800000000, 0.0010150800000000, 0.0010258000000000 ] - [ 0.0003410900000000, 0.0000035900000000, -0.0000004900000000 ] - [ -0.0001485300000000, -0.0010935700000000, 0.0004628800000000 ] - [ -0.0001446000000000, 0.0010868800000000, -0.0004545000000000 ] - [ -0.0000595000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000255900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000257600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000167600000000, -0.0000247400000000, -0.0000292900000000 ] - [ -0.0000171200000000, 0.0000244500000000, 0.0000290500000000 ] - [ 0.0000231600000000, 0.0000001600000000, 0.0000004600000000 ] - [ -0.0000171200000000, -0.0000244500000000, -0.0000290500000000 ] - [ 0.0000231600000000, -0.0000001600000000, -0.0000004600000000 ] - [ -0.0000167600000000, 0.0000247400000000, 0.0000292900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003289400000000, 0.0001899100000000, 0.0028919800000000 ] - [ 0.0003289400000000, 0.0001899100000000, 0.0028919800000000 ] - [ 0.0000000000000000, 0.0001079500000000, 0.0011496200000000 ] - [ -0.0000934900000000, -0.0000539800000000, 0.0011496200000000 ] - [ 0.0000000000000000, -0.0010554700000000, 0.0011167100000000 ] - [ 0.0000934900000000, -0.0000539800000000, 0.0011496200000000 ] - [ 0.0000000000000000, -0.0003798200000000, 0.0028919800000000 ] - [ -0.0009140700000000, 0.0005277400000000, 0.0011167100000000 ] - [ 0.0009140700000000, 0.0005277400000000, 0.0011167100000000 ] - [ 0.0001853000000000, 0.0001069800000000, 0.0026690400000000 ] - [ -0.0001853000000000, 0.0001069800000000, 0.0026690400000000 ] - [ 0.0000000000000000, 0.0001100200000000, 0.0010704600000000 ] - [ -0.0009114100000000, 0.0005262000000000, 0.0010301700000000 ] - [ 0.0000000000000000, -0.0002139600000000, 0.0026690400000000 ] - [ 0.0009114100000000, 0.0005262000000000, 0.0010301700000000 ] - [ 0.0000000000000000, -0.0010524000000000, 0.0010301700000000 ] - [ -0.0000952800000000, -0.0000550100000000, 0.0010704600000000 ] - [ 0.0000952800000000, -0.0000550100000000, 0.0010704600000000 ] - [ 0.0000396800000000, 0.0000229100000000, -0.0009559600000000 ] - [ -0.0000396800000000, 0.0000229100000000, -0.0009559600000000 ] - [ 0.0000000000000000, 0.0000112200000000, -0.0008313000000000 ] - [ 0.0000214200000000, -0.0000123700000000, -0.0008424400000000 ] - [ 0.0000000000000000, -0.0000458200000000, -0.0009559600000000 ] - [ -0.0000214200000000, -0.0000123700000000, -0.0008424400000000 ] - [ 0.0000000000000000, 0.0000247400000000, -0.0008424400000000 ] - [ -0.0000097100000000, -0.0000056100000000, -0.0008313000000000 ] - [ 0.0000097100000000, -0.0000056100000000, -0.0008313000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020186800000000 ] - [ -0.0007712900000000, 0.0002283300000000, -0.0009518000000000 ] - [ 0.0007712900000000, 0.0002283300000000, -0.0009518000000000 ] - [ 0.0001879100000000, -0.0007821200000000, -0.0009518000000000 ] - [ -0.0001879100000000, -0.0007821200000000, -0.0009518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003573200000000 ] - [ -0.0005833800000000, 0.0005537900000000, -0.0009518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004854300000000 ] - [ 0.0005833800000000, 0.0005537900000000, -0.0009518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019316300000000 ] - [ 0.0007690600000000, 0.0002342000000000, -0.0008769900000000 ] - [ -0.0007690600000000, 0.0002342000000000, -0.0008769900000000 ] - [ -0.0005873500000000, 0.0005489200000000, -0.0008769900000000 ] - [ 0.0005873500000000, 0.0005489200000000, -0.0008769900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004026100000000 ] - [ 0.0001817000000000, -0.0007831200000000, -0.0008769900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002855500000000 ] - [ -0.0001817000000000, -0.0007831200000000, -0.0008769900000000 ] - [ -0.0000375400000000, 0.0000216700000000, -0.0010333300000000 ] - [ 0.0000375400000000, 0.0000216700000000, -0.0010333300000000 ] - [ 0.0000000000000000, 0.0000120000000000, -0.0009160500000000 ] - [ -0.0000104000000000, -0.0000060000000000, -0.0009160500000000 ] - [ 0.0000000000000000, 0.0000201500000000, -0.0009232600000000 ] - [ 0.0000104000000000, -0.0000060000000000, -0.0009160500000000 ] - [ 0.0000000000000000, -0.0000433500000000, -0.0010333300000000 ] - [ 0.0000174500000000, -0.0000100700000000, -0.0009232600000000 ] - [ -0.0000174500000000, -0.0000100700000000, -0.0009232600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0426165600000000 ] - [ -0.0000095200000000, -0.0002043900000000, -0.0027056100000000 ] - [ 0.0000095200000000, -0.0002043900000000, -0.0027056100000000 ] - [ 0.0001817700000000, 0.0000939500000000, -0.0027056100000000 ] - [ -0.0001817700000000, 0.0000939500000000, -0.0027056100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016498100000000 ] - [ 0.0001722500000000, 0.0001104400000000, -0.0027056100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016529100000000 ] - [ -0.0001722500000000, 0.0001104400000000, -0.0027056100000000 ] - [ -0.0001624900000000, 0.0000938100000000, 0.0009374800000000 ] - [ 0.0001624900000000, 0.0000938100000000, 0.0009374800000000 ] - [ 0.0000000000000000, 0.0000575800000000, 0.0007425800000000 ] - [ -0.0000498600000000, -0.0000287900000000, 0.0007425800000000 ] - [ 0.0000000000000000, 0.0000847000000000, 0.0007506100000000 ] - [ 0.0000498600000000, -0.0000287900000000, 0.0007425800000000 ] - [ 0.0000000000000000, -0.0001876300000000, 0.0009374800000000 ] - [ 0.0000733500000000, -0.0000423500000000, 0.0007506100000000 ] - [ -0.0000733500000000, -0.0000423500000000, 0.0007506100000000 ] - [ 0.0001611500000000, 0.0000930400000000, 0.0009383000000000 ] - [ -0.0001611500000000, 0.0000930400000000, 0.0009383000000000 ] - [ 0.0000000000000000, 0.0000592200000000, 0.0007458100000000 ] - [ 0.0000731600000000, -0.0000422400000000, 0.0007514200000000 ] - [ 0.0000000000000000, -0.0001860700000000, 0.0009383000000000 ] - [ -0.0000731600000000, -0.0000422400000000, 0.0007514200000000 ] - [ 0.0000000000000000, 0.0000844700000000, 0.0007514200000000 ] - [ -0.0000512900000000, -0.0000296100000000, 0.0007458100000000 ] - [ 0.0000512900000000, -0.0000296100000000, 0.0007458100000000 ] - [ 0.0054097300000000, -0.0031233100000000, 0.0061609500000000 ] - [ -0.0054097300000000, -0.0031233100000000, 0.0061609500000000 ] - [ 0.0000000000000000, -0.0002465700000000, -0.0002162700000000 ] - [ 0.0002135400000000, 0.0001232900000000, -0.0002162700000000 ] - [ 0.0000000000000000, -0.0019426700000000, 0.0009269600000000 ] - [ -0.0002135400000000, 0.0001232900000000, -0.0002162700000000 ] - [ 0.0000000000000000, 0.0062466200000000, 0.0061609500000000 ] - [ -0.0016824000000000, 0.0009713300000000, 0.0009269600000000 ] - [ 0.0016824000000000, 0.0009713300000000, 0.0009269600000000 ] - [ -0.0054834000000000, -0.0031658400000000, 0.0062248400000000 ] - [ 0.0054834000000000, -0.0031658400000000, 0.0062248400000000 ] - [ 0.0000000000000000, -0.0002456700000000, -0.0002162100000000 ] - [ -0.0016792500000000, 0.0009695200000000, 0.0009234800000000 ] - [ 0.0000000000000000, 0.0063316900000000, 0.0062248400000000 ] - [ 0.0016792500000000, 0.0009695200000000, 0.0009234800000000 ] - [ 0.0000000000000000, -0.0019390400000000, 0.0009234800000000 ] - [ 0.0002127500000000, 0.0001228300000000, -0.0002162100000000 ] - [ -0.0002127500000000, 0.0001228300000000, -0.0002162100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011761400000000 ] - [ 0.0000019000000000, 0.0000400600000000, 0.0010335300000000 ] - [ -0.0000019000000000, 0.0000400600000000, 0.0010335300000000 ] - [ -0.0000356500000000, -0.0000183900000000, 0.0010335300000000 ] - [ 0.0000356500000000, -0.0000183900000000, 0.0010335300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009746800000000 ] - [ -0.0000337500000000, -0.0000216700000000, 0.0010335300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009681000000000 ] - [ 0.0000337500000000, -0.0000216700000000, 0.0010335300000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015371100000000, 0.0000007500000000, 0.0000455500000000 ] - [ -0.0007490000000000, 0.0002374300000000, -0.0015041500000000 ] - [ -0.0007498100000000, -0.0002400900000000, 0.0015870300000000 ] - [ 0.0003154000000000, 0.0006938600000000, 0.0013254400000000 ] - [ 0.0003146800000000, -0.0006917300000000, -0.0012372900000000 ] - [ -0.0006147000000000, 0.0000000200000000, 0.0000436400000000 ] - [ 0.0001781000000000, 0.0004558900000000, -0.0002198100000000 ] - [ -0.0003240600000000, 0.0000003200000000, 0.0000417200000000 ] - [ 0.0001743900000000, -0.0004563100000000, 0.0003087300000000 ] - [ 0.0132588700000000, 0.0000735200000000, -0.0001040300000000 ] - [ -0.0049271700000000, 0.0044949200000000, -0.0021300100000000 ] - [ -0.0049155700000000, -0.0044625400000000, 0.0020454500000000 ] - [ 0.0226481100000000, -0.0053625800000000, -0.0146264800000000 ] - [ 0.0237800500000000, 0.0061365600000000, 0.0155215800000000 ] - [ -0.0078932300000000, -0.0000068600000000, -0.0000495900000000 ] - [ -0.0015698200000000, 0.0036434500000000, -0.0000525600000000 ] - [ 0.0028342400000000, 0.0000094500000000, -0.0000345300000000 ] - [ -0.0015746900000000, -0.0036530000000000, -0.0000400800000000 ] - [ 0.0002911600000000, -0.0000009100000000, 0.0000423300000000 ] - [ -0.0001469700000000, 0.0001105000000000, 0.0002702600000000 ] - [ -0.0001466300000000, -0.0001112600000000, -0.0001854500000000 ] - [ 0.0001921400000000, 0.0000570700000000, -0.0000330900000000 ] - [ 0.0001930500000000, -0.0000569600000000, 0.0001171700000000 ] - [ -0.0003872500000000, 0.0000006500000000, 0.0000427800000000 ] - [ -0.0000233500000000, 0.0002105500000000, 0.0001977200000000 ] - [ 0.0000454900000000, 0.0000001900000000, 0.0000435300000000 ] - [ -0.0000224700000000, -0.0002102400000000, -0.0001110700000000 ] - [ 0.0001930500000000, 0.0000569600000000, -0.0001171700000000 ] - [ -0.0003872500000000, -0.0000006500000000, -0.0000427800000000 ] - [ 0.0001921400000000, -0.0000570700000000, 0.0000330900000000 ] - [ 0.0002911600000000, 0.0000009100000000, -0.0000423300000000 ] - [ -0.0001469700000000, -0.0001105000000000, -0.0002702600000000 ] - [ -0.0001466300000000, 0.0001112600000000, 0.0001854500000000 ] - [ -0.0000224700000000, 0.0002102400000000, 0.0001110700000000 ] - [ -0.0000233500000000, -0.0002105500000000, -0.0001977200000000 ] - [ 0.0000454900000000, -0.0000001900000000, -0.0000435300000000 ] - [ 0.0237800500000000, -0.0061365600000000, -0.0155215800000000 ] - [ -0.0078932300000000, 0.0000068600000000, 0.0000495900000000 ] - [ 0.0226481100000000, 0.0053625800000000, 0.0146264800000000 ] - [ 0.0132588700000000, -0.0000735200000000, 0.0001040300000000 ] - [ -0.0049271700000000, -0.0044949200000000, 0.0021300100000000 ] - [ -0.0049155700000000, 0.0044625400000000, -0.0020454500000000 ] - [ -0.0015746900000000, 0.0036530000000000, 0.0000400800000000 ] - [ -0.0015698200000000, -0.0036434500000000, 0.0000525600000000 ] - [ 0.0028342400000000, -0.0000094500000000, 0.0000345300000000 ] - [ 0.0015371100000000, -0.0000007500000000, -0.0000455500000000 ] - [ -0.0007490000000000, -0.0002374300000000, 0.0015041500000000 ] - [ -0.0007498100000000, 0.0002400900000000, -0.0015870300000000 ] - [ 0.0001743900000000, 0.0004563100000000, -0.0003087300000000 ] - [ 0.0001781000000000, -0.0004558900000000, 0.0002198100000000 ] - [ -0.0003240600000000, -0.0000003200000000, -0.0000417200000000 ] - [ 0.0003146800000000, 0.0006917300000000, 0.0012372900000000 ] - [ -0.0006147000000000, -0.0000000200000000, -0.0000436400000000 ] - [ 0.0003154000000000, -0.0006938600000000, -0.0013254400000000 ] - [ 0.0002507700000000, -0.0030304800000000, 0.0054589900000000 ] - [ 0.0017444500000000, 0.0000013100000000, 0.0000045000000000 ] - [ 0.0002708100000000, 0.0030218100000000, -0.0054331500000000 ] - [ -0.0049804100000000, -0.0000087100000000, -0.0000118100000000 ] - [ 0.0021004200000000, 0.0010161500000000, 0.0016834200000000 ] - [ 0.0020997800000000, -0.0010121700000000, -0.0016790200000000 ] - [ -0.0001445700000000, -0.0010923700000000, 0.0002149200000000 ] - [ -0.0001425000000000, 0.0010875300000000, -0.0002109900000000 ] - [ 0.0003437000000000, 0.0000034300000000, -0.0000012800000000 ] - [ -0.0000568600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000274900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000287100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000139000000000, -0.0000243000000000, -0.0000343400000000 ] - [ -0.0000129400000000, 0.0000236800000000, 0.0000340200000000 ] - [ 0.0000262200000000, -0.0000002500000000, 0.0000000500000000 ] - [ -0.0000129400000000, -0.0000236800000000, -0.0000340200000000 ] - [ 0.0000262200000000, 0.0000002500000000, -0.0000000500000000 ] - [ -0.0000139000000000, 0.0000243000000000, 0.0000343400000000 ] - [ -0.0049804100000000, 0.0000087100000000, 0.0000118100000000 ] - [ 0.0021004200000000, -0.0010161500000000, -0.0016834200000000 ] - [ 0.0020997800000000, 0.0010121700000000, 0.0016790200000000 ] - [ 0.0002708100000000, -0.0030218100000000, 0.0054331500000000 ] - [ 0.0002507700000000, 0.0030304800000000, -0.0054589900000000 ] - [ 0.0017444500000000, -0.0000013100000000, -0.0000045000000000 ] - [ -0.0001425000000000, -0.0010875300000000, 0.0002109900000000 ] - [ 0.0003437000000000, -0.0000034300000000, 0.0000012800000000 ] - [ -0.0001445700000000, 0.0010923700000000, -0.0002149200000000 ] - [ -0.1741693200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0376212100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0371225100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001224400000000, -0.0214751300000000, 0.0063200300000000 ] - [ 0.0000643200000000, 0.0215671200000000, -0.0063303600000000 ] - [ 0.0062729300000000, 0.0000146800000000, 0.0000098500000000 ] - [ 0.0000643200000000, -0.0215671200000000, 0.0063303600000000 ] - [ 0.0062729300000000, -0.0000146800000000, -0.0000098500000000 ] - [ 0.0001224400000000, 0.0214751300000000, -0.0063200300000000 ] - [ -0.0003003600000000, 0.0000011600000000, -0.0000031400000000 ] - [ 0.0001471500000000, -0.0005445000000000, 0.0005061000000000 ] - [ 0.0001537300000000, 0.0005454900000000, -0.0005062800000000 ] - [ -0.0005434200000000, 0.0001385700000000, -0.0009628100000000 ] - [ -0.0005427400000000, -0.0001410800000000, 0.0009608100000000 ] - [ 0.0010810200000000, 0.0000013500000000, -0.0000013300000000 ] - [ 0.0003956900000000, -0.0003955600000000, -0.0001382800000000 ] - [ -0.0007924700000000, -0.0000009600000000, -0.0000000300000000 ] - [ 0.0003949100000000, 0.0003953700000000, 0.0001331700000000 ] - [ -0.0005427400000000, 0.0001410800000000, -0.0009608100000000 ] - [ 0.0010810200000000, -0.0000013500000000, 0.0000013300000000 ] - [ -0.0005434200000000, -0.0001385700000000, 0.0009628100000000 ] - [ -0.0003003600000000, -0.0000011600000000, 0.0000031400000000 ] - [ 0.0001471500000000, 0.0005445000000000, -0.0005061000000000 ] - [ 0.0001537300000000, -0.0005454900000000, 0.0005062800000000 ] - [ 0.0003949100000000, -0.0003953700000000, -0.0001331700000000 ] - [ 0.0003956900000000, 0.0003955600000000, 0.0001382800000000 ] - [ -0.0007924700000000, 0.0000009600000000, 0.0000000300000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0041643400000000 ] - [ -0.0006889100000000, 0.0001884800000000, -0.0009913000000000 ] - [ 0.0006889100000000, 0.0001884800000000, -0.0009913000000000 ] - [ 0.0001812200000000, -0.0006908600000000, -0.0009913000000000 ] - [ -0.0001812200000000, -0.0006908600000000, -0.0009913000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005771200000000 ] - [ -0.0005076900000000, 0.0005023700000000, -0.0009913000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000927600000000 ] - [ 0.0005076900000000, 0.0005023700000000, -0.0009913000000000 ] - [ 0.0000000000000000, -0.0110620200000000, 0.0241419500000000 ] - [ -0.0012050200000000, 0.0006957200000000, 0.0046419000000000 ] - [ 0.0012050200000000, 0.0006957200000000, 0.0046419000000000 ] - [ -0.0095799900000000, 0.0055310100000000, 0.0241419500000000 ] - [ 0.0095799900000000, 0.0055310100000000, 0.0241419500000000 ] - [ 0.0000000000000000, 0.0002256000000000, 0.0020263300000000 ] - [ -0.0001953700000000, -0.0001128000000000, 0.0020263300000000 ] - [ 0.0000000000000000, -0.0013914300000000, 0.0046419000000000 ] - [ 0.0001953700000000, -0.0001128000000000, 0.0020263300000000 ] - [ 0.0000000000000000, -0.0003866300000000, -0.0013815800000000 ] - [ 0.0000788300000000, -0.0000455100000000, -0.0010495300000000 ] - [ -0.0000788300000000, -0.0000455100000000, -0.0010495300000000 ] - [ -0.0003348300000000, 0.0001933200000000, -0.0013815800000000 ] - [ 0.0003348300000000, 0.0001933200000000, -0.0013815800000000 ] - [ 0.0000000000000000, 0.0001462100000000, -0.0010196700000000 ] - [ -0.0001266200000000, -0.0000731000000000, -0.0010196700000000 ] - [ 0.0000000000000000, 0.0000910300000000, -0.0010495300000000 ] - [ 0.0001266200000000, -0.0000731000000000, -0.0010196700000000 ] - [ -0.0003407700000000, 0.0001967400000000, -0.0014542300000000 ] - [ 0.0000000000000000, 0.0001500500000000, -0.0010928700000000 ] - [ 0.0003407700000000, 0.0001967400000000, -0.0014542300000000 ] - [ 0.0000000000000000, -0.0003934900000000, -0.0014542300000000 ] - [ -0.0000771500000000, -0.0000445400000000, -0.0011229000000000 ] - [ 0.0000771500000000, -0.0000445400000000, -0.0011229000000000 ] - [ -0.0001299500000000, -0.0000750200000000, -0.0010928700000000 ] - [ 0.0001299500000000, -0.0000750200000000, -0.0010928700000000 ] - [ 0.0000000000000000, 0.0000890800000000, -0.0011229000000000 ] - [ -0.0089741300000000, 0.0051812200000000, 0.0239372800000000 ] - [ 0.0000000000000000, 0.0002248600000000, 0.0021004000000000 ] - [ 0.0089741300000000, 0.0051812200000000, 0.0239372800000000 ] - [ 0.0000000000000000, -0.0103624300000000, 0.0239372800000000 ] - [ 0.0012029000000000, 0.0006945000000000, 0.0047065500000000 ] - [ -0.0012029000000000, 0.0006945000000000, 0.0047065500000000 ] - [ -0.0001947400000000, -0.0001124300000000, 0.0021004000000000 ] - [ 0.0001947400000000, -0.0001124300000000, 0.0021004000000000 ] - [ 0.0000000000000000, -0.0013889900000000, 0.0047065500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042012500000000 ] - [ 0.0006842200000000, 0.0001875900000000, -0.0010755300000000 ] - [ -0.0006842200000000, 0.0001875900000000, -0.0010755300000000 ] - [ -0.0005045700000000, 0.0004987500000000, -0.0010755300000000 ] - [ 0.0005045700000000, 0.0004987500000000, -0.0010755300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000052000000000 ] - [ 0.0001796500000000, -0.0006863400000000, -0.0010755300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006666600000000 ] - [ -0.0001796500000000, -0.0006863400000000, -0.0010755300000000 ] - [ 0.0054746400000000, -0.0031607800000000, 0.0062250500000000 ] - [ 0.0000000000000000, -0.0005285800000000, -0.0002188400000000 ] - [ -0.0054746400000000, -0.0031607800000000, 0.0062250500000000 ] - [ 0.0000000000000000, 0.0063215700000000, 0.0062250500000000 ] - [ 0.0010263900000000, 0.0005925900000000, 0.0009209800000000 ] - [ -0.0010263900000000, 0.0005925900000000, 0.0009209800000000 ] - [ 0.0004577700000000, 0.0002642900000000, -0.0002188400000000 ] - [ -0.0004577700000000, 0.0002642900000000, -0.0002188400000000 ] - [ 0.0000000000000000, -0.0011851800000000, 0.0009209800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011736100000000 ] - [ 0.0000005900000000, 0.0000352900000000, 0.0010307600000000 ] - [ -0.0000005900000000, 0.0000352900000000, 0.0010307600000000 ] - [ -0.0000308600000000, -0.0000171300000000, 0.0010307600000000 ] - [ 0.0000308600000000, -0.0000171300000000, 0.0010307600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009682800000000 ] - [ -0.0000302700000000, -0.0000181600000000, 0.0010307600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009685200000000 ] - [ 0.0000302700000000, -0.0000181600000000, 0.0010307600000000 ] - [ 0.0000000000000000, 0.0062311300000000, 0.0061613300000000 ] - [ -0.0010229100000000, 0.0005905800000000, 0.0009305000000000 ] - [ 0.0010229100000000, 0.0005905800000000, 0.0009305000000000 ] - [ 0.0053963100000000, -0.0031155600000000, 0.0061613300000000 ] - [ -0.0053963100000000, -0.0031155600000000, 0.0061613300000000 ] - [ 0.0000000000000000, -0.0005305100000000, -0.0002107600000000 ] - [ 0.0004594400000000, 0.0002652600000000, -0.0002107600000000 ] - [ 0.0000000000000000, -0.0011811600000000, 0.0009305000000000 ] - [ -0.0004594400000000, 0.0002652600000000, -0.0002107600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1199757400000000 ] - [ -0.0000385100000000, -0.0073010900000000, -0.0145647700000000 ] - [ 0.0000385100000000, -0.0073010900000000, -0.0145647700000000 ] - [ 0.0063421900000000, 0.0036171900000000, -0.0145647700000000 ] - [ -0.0063421900000000, 0.0036171900000000, -0.0145647700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043962100000000 ] - [ 0.0063036800000000, 0.0036839000000000, -0.0145647700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044049700000000 ] - [ -0.0063036800000000, 0.0036839000000000, -0.0145647700000000 ] - [ 0.0000000000000000, -0.0011176400000000, 0.0019392400000000 ] - [ 0.0005077500000000, -0.0002931500000000, 0.0009015100000000 ] - [ -0.0005077500000000, -0.0002931500000000, 0.0009015100000000 ] - [ -0.0009679100000000, 0.0005588200000000, 0.0019392400000000 ] - [ 0.0009679100000000, 0.0005588200000000, 0.0019392400000000 ] - [ 0.0000000000000000, 0.0001568700000000, 0.0011651100000000 ] - [ -0.0001358500000000, -0.0000784300000000, 0.0011651100000000 ] - [ 0.0000000000000000, 0.0005863000000000, 0.0009015100000000 ] - [ 0.0001358500000000, -0.0000784300000000, 0.0011651100000000 ] - [ -0.0009533600000000, 0.0005504200000000, 0.0019369100000000 ] - [ 0.0000000000000000, 0.0001548500000000, 0.0011698000000000 ] - [ 0.0009533600000000, 0.0005504200000000, 0.0019369100000000 ] - [ 0.0000000000000000, -0.0011008500000000, 0.0019369100000000 ] - [ -0.0005041700000000, -0.0002910800000000, 0.0009065300000000 ] - [ 0.0005041700000000, -0.0002910800000000, 0.0009065300000000 ] - [ -0.0001341100000000, -0.0000774300000000, 0.0011698000000000 ] - [ 0.0001341100000000, -0.0000774300000000, 0.0011698000000000 ] - [ 0.0000000000000000, 0.0005821700000000, 0.0009065300000000 ]