# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39f4c1d1-6e10-4b2e-bd07-a8c4905f0d50/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 LaAgO2 / R-3m (166) / materials id 753260](https://mdr.nims.go.jp/datasets/24299a12-88f9-4c4c-99dc-306ad0f32dd8) ## 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: - [ 1.896748800000001, 1.095088429999999, 6.066899116666660 ] # a - [ -1.896748799999998, 1.095088429999999, 6.066899116666660 ] # b - [ 0.000000000000002, -2.190176860000001, 6.066899116666660 ] # c points: - symbol: La # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 138.905470 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: O # 3 coordinates: [ 0.889154140000000, 0.889154130000001, 0.889154140000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.110845870000000, 0.110845870000000, 0.110845870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.263608971309221, 0.152194710583023, 0.054942949754615 ] # a* - [ -0.263608971309221, 0.152194710583023, 0.054942949754615 ] # b* - [ 0.000000000000000, -0.304389421166045, 0.054942949754615 ] # c*unit_cell: lattice: - [ 3.793497600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.896748800000000, 3.285265290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.200697349999999 ] # c points: - symbol: La # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222487470000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.110845870000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.555820800000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444179200000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.889154130000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777512530000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 11.380492799999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.690246399999999, 9.855795870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.200697349999999 ] # c points: - symbol: La # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 1 - symbol: Ag # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 107.868200 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.222487470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.110845870000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.555820800000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.444179200000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.889154130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.777512530000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.777512530000000 ] mass: 15.999400 reduced_to: 64born_effective_charge:- # 1 (La) - [ 4.607493840000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.607493840000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.326807950000000 ]- # 2 (Ag) - [ -0.041522770000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.041522770000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.607666120000000 ]- # 3 (O) - [ -2.282985530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.282985530000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.467237040000000 ]- # 4 (O) - [ -2.282985530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.282985530000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.467237040000000 ]dielectric_constant: - [ 5.054845360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.054845360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.700953960000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1420051900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0355958300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0351070100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001917700000000, -0.0202748000000000, -0.0038089700000000 ] - [ 0.0001036600000000, 0.0203735100000000, 0.0038498200000000 ] - [ 0.0044868300000000, 0.0000194700000000, -0.0000045700000000 ] - [ 0.0001036600000000, -0.0203735100000000, -0.0038498200000000 ] - [ 0.0044868300000000, -0.0000194700000000, 0.0000045700000000 ] - [ 0.0001917700000000, 0.0202748000000000, 0.0038089700000000 ] - [ -0.0031654200000000, -0.0000012000000000, 0.0001836800000000 ] - [ 0.0016115700000000, -0.0007956300000000, 0.0012277700000000 ] - [ 0.0016105500000000, 0.0007901300000000, -0.0008639900000000 ] - [ -0.0006688500000000, -0.0014331100000000, -0.0009368500000000 ] - [ -0.0006821700000000, 0.0014431000000000, 0.0012962900000000 ] - [ 0.0013278400000000, -0.0000015600000000, 0.0001828800000000 ] - [ -0.0001103000000000, -0.0008304100000000, -0.0000304300000000 ] - [ 0.0002386100000000, -0.0000052600000000, 0.0001763100000000 ] - [ -0.0001174800000000, 0.0008333200000000, 0.0003934900000000 ] - [ -0.0006821700000000, -0.0014431000000000, -0.0012962900000000 ] - [ 0.0013278400000000, 0.0000015600000000, -0.0001828800000000 ] - [ -0.0006688500000000, 0.0014331100000000, 0.0009368500000000 ] - [ -0.0031654200000000, 0.0000012000000000, -0.0001836800000000 ] - [ 0.0016115700000000, 0.0007956300000000, -0.0012277700000000 ] - [ 0.0016105500000000, -0.0007901300000000, 0.0008639900000000 ] - [ -0.0001174800000000, -0.0008333200000000, -0.0003934900000000 ] - [ -0.0001103000000000, 0.0008304100000000, 0.0000304300000000 ] - [ 0.0002386100000000, 0.0000052600000000, -0.0001763100000000 ] - [ 0.0002314300000000, 0.0000047600000000, -0.0000131900000000 ] - [ -0.0000604100000000, 0.0000640300000000, -0.0011511300000000 ] - [ -0.0000592500000000, -0.0000604400000000, 0.0010598300000000 ] - [ 0.0006432100000000, -0.0002344700000000, 0.0084549300000000 ] - [ 0.0006772600000000, 0.0002577600000000, -0.0085709900000000 ] - [ -0.0001526500000000, -0.0000024400000000, -0.0000479000000000 ] - [ -0.0000213700000000, 0.0000752800000000, -0.0000191300000000 ] - [ 0.0000467500000000, -0.0000022300000000, -0.0000429200000000 ] - [ -0.0000251700000000, -0.0000740900000000, -0.0000691600000000 ] - [ 0.0006772600000000, -0.0002577600000000, 0.0085709900000000 ] - [ -0.0001526500000000, 0.0000024400000000, 0.0000479000000000 ] - [ 0.0006432100000000, 0.0002344700000000, -0.0084549300000000 ] - [ 0.0002314300000000, -0.0000047600000000, 0.0000131900000000 ] - [ -0.0000604100000000, -0.0000640300000000, 0.0011511300000000 ] - [ -0.0000592500000000, 0.0000604400000000, -0.0010598300000000 ] - [ -0.0000251700000000, 0.0000740900000000, 0.0000691600000000 ] - [ -0.0000213700000000, -0.0000752800000000, 0.0000191300000000 ] - [ 0.0000467500000000, 0.0000022300000000, 0.0000429200000000 ] - [ 0.0000760400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000329700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000354700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000192000000000, 0.0000309200000000, 0.0000148800000000 ] - [ 0.0000182100000000, -0.0000307700000000, -0.0000128900000000 ] - [ -0.0000337800000000, 0.0000000300000000, 0.0000002800000000 ] - [ 0.0000182100000000, 0.0000307700000000, 0.0000128900000000 ] - [ -0.0000337800000000, -0.0000000300000000, -0.0000002800000000 ] - [ 0.0000192000000000, -0.0000309200000000, -0.0000148800000000 ] - [ 0.0161060100000000, -0.0024916200000000, 0.0032637900000000 ] - [ -0.0071433100000000, 0.0000119800000000, -0.0000135000000000 ] - [ 0.0151566500000000, 0.0019316000000000, -0.0026901900000000 ] - [ 0.0118031400000000, 0.0000235000000000, -0.0000063100000000 ] - [ -0.0033416200000000, -0.0036784800000000, -0.0018820400000000 ] - [ -0.0033298600000000, 0.0036370700000000, 0.0018561300000000 ] - [ -0.0013520400000000, 0.0033430900000000, 0.0005743500000000 ] - [ -0.0013586100000000, -0.0033395200000000, -0.0005874000000000 ] - [ 0.0029989400000000, -0.0000066200000000, -0.0000004300000000 ] - [ 0.0118031400000000, -0.0000235000000000, 0.0000063100000000 ] - [ -0.0033416200000000, 0.0036784800000000, 0.0018820400000000 ] - [ -0.0033298600000000, -0.0036370700000000, -0.0018561300000000 ] - [ 0.0151566500000000, -0.0019316000000000, 0.0026901900000000 ] - [ 0.0161060100000000, 0.0024916200000000, -0.0032637900000000 ] - [ -0.0071433100000000, -0.0000119800000000, 0.0000135000000000 ] - [ -0.0013586100000000, 0.0033395200000000, 0.0005874000000000 ] - [ 0.0029989400000000, 0.0000066200000000, 0.0000004300000000 ] - [ -0.0013520400000000, -0.0033430900000000, -0.0005743500000000 ] - [ 0.0007728900000000, -0.0000011000000000, -0.0000189200000000 ] - [ -0.0003906200000000, -0.0001432000000000, -0.0002828500000000 ] - [ -0.0003928700000000, 0.0001428700000000, 0.0002453900000000 ] - [ 0.0000778900000000, 0.0003607800000000, 0.0000940600000000 ] - [ 0.0000803600000000, -0.0003594300000000, -0.0001304100000000 ] - [ -0.0001483700000000, 0.0000000000000000, -0.0000195400000000 ] - [ 0.0002793200000000, 0.0002998000000000, -0.0001702100000000 ] - [ -0.0005545600000000, 0.0000017800000000, -0.0000182700000000 ] - [ 0.0002796200000000, -0.0002985600000000, 0.0001327100000000 ] - [ 0.0003945500000000, 0.0000737000000000, -0.0036116100000000 ] - [ -0.0007260500000000, 0.0000001000000000, 0.0000146900000000 ] - [ 0.0004020000000000, -0.0000711700000000, 0.0036494600000000 ] - [ 0.0005232400000000, -0.0000013500000000, 0.0000297600000000 ] - [ -0.0002970400000000, -0.0002156200000000, -0.0008364500000000 ] - [ -0.0003006400000000, 0.0002158700000000, 0.0008671200000000 ] - [ -0.0000389800000000, 0.0003974000000000, -0.0002818500000000 ] - [ -0.0000372600000000, -0.0003965000000000, 0.0003184100000000 ] - [ 0.0000745500000000, -0.0000008500000000, 0.0000171200000000 ] - [ 0.0005232400000000, 0.0000013500000000, -0.0000297600000000 ] - [ -0.0002970400000000, 0.0002156200000000, 0.0008364500000000 ] - [ -0.0003006400000000, -0.0002158700000000, -0.0008671200000000 ] - [ 0.0004020000000000, 0.0000711700000000, -0.0036494600000000 ] - [ 0.0003945500000000, -0.0000737000000000, 0.0036116100000000 ] - [ -0.0007260500000000, -0.0000001000000000, -0.0000146900000000 ] - [ -0.0000372600000000, 0.0003965000000000, -0.0003184100000000 ] - [ 0.0000745500000000, 0.0000008500000000, -0.0000171200000000 ] - [ -0.0000389800000000, -0.0003974000000000, 0.0002818500000000 ] - [ 0.0007728900000000, 0.0000011000000000, 0.0000189200000000 ] - [ -0.0003906200000000, 0.0001432000000000, 0.0002828500000000 ] - [ -0.0003928700000000, -0.0001428700000000, -0.0002453900000000 ] - [ 0.0002796200000000, 0.0002985600000000, -0.0001327100000000 ] - [ 0.0002793200000000, -0.0002998000000000, 0.0001702100000000 ] - [ -0.0005545600000000, -0.0000017800000000, 0.0000182700000000 ] - [ 0.0000803600000000, 0.0003594300000000, 0.0001304100000000 ] - [ -0.0001483700000000, 0.0000000000000000, 0.0000195400000000 ] - [ 0.0000778900000000, -0.0003607800000000, -0.0000940600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0548554300000000 ] - [ -0.0000473800000000, 0.0044216100000000, -0.0097476000000000 ] - [ 0.0000473800000000, 0.0044216100000000, -0.0097476000000000 ] - [ -0.0038055300000000, -0.0022518400000000, -0.0097476000000000 ] - [ 0.0038055300000000, -0.0022518400000000, -0.0097476000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027748200000000 ] - [ -0.0038529100000000, -0.0021697700000000, -0.0097476000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027777300000000 ] - [ 0.0038529100000000, -0.0021697700000000, -0.0097476000000000 ] - [ 0.0000000000000000, -0.0012932200000000, 0.0025847200000000 ] - [ 0.0010495800000000, -0.0006059700000000, 0.0023267600000000 ] - [ -0.0010495800000000, -0.0006059700000000, 0.0023267600000000 ] - [ -0.0011199600000000, 0.0006466100000000, 0.0025847200000000 ] - [ 0.0011199600000000, 0.0006466100000000, 0.0025847200000000 ] - [ 0.0000000000000000, 0.0002449300000000, 0.0014195900000000 ] - [ -0.0002121100000000, -0.0001224600000000, 0.0014195900000000 ] - [ 0.0000000000000000, 0.0012119500000000, 0.0023267600000000 ] - [ 0.0002121100000000, -0.0001224600000000, 0.0014195900000000 ] - [ -0.0011128500000000, 0.0006425000000000, 0.0022193600000000 ] - [ 0.0000000000000000, 0.0002436700000000, 0.0010600700000000 ] - [ 0.0011128500000000, 0.0006425000000000, 0.0022193600000000 ] - [ 0.0000000000000000, -0.0012850100000000, 0.0022193600000000 ] - [ -0.0010452400000000, -0.0006034700000000, 0.0019585900000000 ] - [ 0.0010452400000000, -0.0006034700000000, 0.0019585900000000 ] - [ -0.0002110200000000, -0.0001218300000000, 0.0010600700000000 ] - [ 0.0002110200000000, -0.0001218300000000, 0.0010600700000000 ] - [ 0.0000000000000000, 0.0012069400000000, 0.0019585900000000 ] - [ 0.0000000000000000, 0.0009632100000000, 0.0044524900000000 ] - [ -0.0001164600000000, 0.0000672400000000, -0.0003952500000000 ] - [ 0.0001164600000000, 0.0000672400000000, -0.0003952500000000 ] - [ 0.0008341600000000, -0.0004816000000000, 0.0044524900000000 ] - [ -0.0008341600000000, -0.0004816000000000, 0.0044524900000000 ] - [ 0.0000000000000000, -0.0000415000000000, -0.0004180200000000 ] - [ 0.0000359400000000, 0.0000207500000000, -0.0004180200000000 ] - [ 0.0000000000000000, -0.0001344700000000, -0.0003952500000000 ] - [ -0.0000359400000000, 0.0000207500000000, -0.0004180200000000 ] - [ 0.0008633600000000, -0.0004984600000000, 0.0045569100000000 ] - [ 0.0000000000000000, -0.0000424700000000, -0.0003365100000000 ] - [ -0.0008633600000000, -0.0004984600000000, 0.0045569100000000 ] - [ 0.0000000000000000, 0.0009969300000000, 0.0045569100000000 ] - [ 0.0001151500000000, 0.0000664800000000, -0.0003139700000000 ] - [ -0.0001151500000000, 0.0000664800000000, -0.0003139700000000 ] - [ 0.0000367800000000, 0.0000212400000000, -0.0003365100000000 ] - [ -0.0000367800000000, 0.0000212400000000, -0.0003365100000000 ] - [ 0.0000000000000000, -0.0001329600000000, -0.0003139700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011116400000000 ] - [ 0.0000000100000000, -0.0000046100000000, 0.0009201700000000 ] - [ -0.0000000100000000, -0.0000046100000000, 0.0009201700000000 ] - [ 0.0000039900000000, 0.0000023200000000, 0.0009201700000000 ] - [ -0.0000039900000000, 0.0000023200000000, 0.0009201700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008181800000000 ] - [ 0.0000040000000000, 0.0000023000000000, 0.0009201700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008206700000000 ] - [ -0.0000040000000000, 0.0000023000000000, 0.0009201700000000 ] - [ 0.0068460700000000, -0.0039525800000000, 0.0127306200000000 ] - [ 0.0000000000000000, -0.0002279200000000, 0.0024688900000000 ] - [ -0.0068460700000000, -0.0039525800000000, 0.0127306200000000 ] - [ 0.0000000000000000, 0.0079051600000000, 0.0127306200000000 ] - [ -0.0003617200000000, -0.0002088400000000, 0.0027409300000000 ] - [ 0.0003617200000000, -0.0002088400000000, 0.0027409300000000 ] - [ 0.0001973900000000, 0.0001139600000000, 0.0024688900000000 ] - [ -0.0001973900000000, 0.0001139600000000, 0.0024688900000000 ] - [ 0.0000000000000000, 0.0004176700000000, 0.0027409300000000 ] - [ 0.0000000000000000, 0.0076296200000000, 0.0126911000000000 ] - [ 0.0003691500000000, -0.0002131300000000, 0.0027415800000000 ] - [ -0.0003691500000000, -0.0002131300000000, 0.0027415800000000 ] - [ 0.0066074400000000, -0.0038148100000000, 0.0126911000000000 ] - [ -0.0066074400000000, -0.0038148100000000, 0.0126911000000000 ] - [ 0.0000000000000000, -0.0002236900000000, 0.0024683300000000 ] - [ 0.0001937200000000, 0.0001118500000000, 0.0024683300000000 ] - [ 0.0000000000000000, 0.0004262500000000, 0.0027415800000000 ] - [ -0.0001937200000000, 0.0001118500000000, 0.0024683300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019254900000000 ] - [ -0.0003655400000000, -0.0000778900000000, -0.0015791200000000 ] - [ 0.0003655400000000, -0.0000778900000000, -0.0015791200000000 ] - [ 0.0002502200000000, -0.0002776300000000, -0.0015791200000000 ] - [ -0.0002502200000000, -0.0002776300000000, -0.0015791200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013269600000000 ] - [ -0.0001153200000000, 0.0003555100000000, -0.0015791200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015028000000000 ] - [ 0.0001153200000000, 0.0003555100000000, -0.0015791200000000 ] - [ -0.0000501500000000, 0.0000289500000000, -0.0029290400000000 ] - [ 0.0000000000000000, -0.0001719100000000, -0.0007396400000000 ] - [ 0.0000501500000000, 0.0000289500000000, -0.0029290400000000 ] - [ 0.0000000000000000, -0.0000579100000000, -0.0029290400000000 ] - [ -0.0003858900000000, -0.0002227900000000, -0.0006355100000000 ] - [ 0.0003858900000000, -0.0002227900000000, -0.0006355100000000 ] - [ 0.0001488800000000, 0.0000859600000000, -0.0007396400000000 ] - [ -0.0001488800000000, 0.0000859600000000, -0.0007396400000000 ] - [ 0.0000000000000000, 0.0004455900000000, -0.0006355100000000 ] - [ 0.0000000000000000, -0.0000570400000000, -0.0029587800000000 ] - [ 0.0003844200000000, -0.0002219400000000, -0.0006822700000000 ] - [ -0.0003844200000000, -0.0002219400000000, -0.0006822700000000 ] - [ -0.0000494000000000, 0.0000285200000000, -0.0029587800000000 ] - [ 0.0000494000000000, 0.0000285200000000, -0.0029587800000000 ] - [ 0.0000000000000000, -0.0001708000000000, -0.0007823000000000 ] - [ 0.0001479200000000, 0.0000854000000000, -0.0007823000000000 ] - [ 0.0000000000000000, 0.0004438900000000, -0.0006822700000000 ] - [ -0.0001479200000000, 0.0000854000000000, -0.0007823000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018810500000000 ] - [ 0.0003637200000000, -0.0000767900000000, -0.0015350800000000 ] - [ -0.0003637200000000, -0.0000767900000000, -0.0015350800000000 ] - [ -0.0001153500000000, 0.0003533800000000, -0.0015350800000000 ] - [ 0.0001153500000000, 0.0003533800000000, -0.0015350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014577400000000 ] - [ 0.0002483600000000, -0.0002765900000000, -0.0015350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012846300000000 ] - [ -0.0002483600000000, -0.0002765900000000, -0.0015350800000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002309900000000, -0.0000264400000000, 0.0003619800000000 ] - [ -0.0000634700000000, -0.0000621900000000, 0.0004826300000000 ] - [ -0.0000572600000000, 0.0000614000000000, 0.0002515500000000 ] - [ -0.0000237200000000, 0.0000723400000000, 0.0004037900000000 ] - [ -0.0000228600000000, -0.0000762600000000, 0.0003321900000000 ] - [ 0.0000456100000000, 0.0000029800000000, 0.0003676000000000 ] - [ 0.0006295700000000, -0.0002339900000000, 0.0012175700000000 ] - [ -0.0001530600000000, -0.0000014600000000, 0.0003682000000000 ] - [ 0.0006871600000000, 0.0002597100000000, -0.0004801900000000 ] - [ 0.0000743400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000356500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000351600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000173500000000, 0.0000306700000000, 0.0000048800000000 ] - [ 0.0000161000000000, -0.0000301800000000, -0.0000039700000000 ] - [ -0.0000341300000000, 0.0000003100000000, 0.0000005000000000 ] - [ 0.0000161000000000, 0.0000301800000000, 0.0000039700000000 ] - [ -0.0000341300000000, -0.0000003100000000, -0.0000005000000000 ] - [ 0.0000173500000000, -0.0000306700000000, -0.0000048800000000 ] - [ 0.0006295700000000, 0.0002339900000000, -0.0012175700000000 ] - [ -0.0001530600000000, 0.0000014600000000, -0.0003682000000000 ] - [ 0.0006871600000000, -0.0002597100000000, 0.0004801900000000 ] - [ 0.0000456100000000, -0.0000029800000000, -0.0003676000000000 ] - [ -0.0000237200000000, -0.0000723400000000, -0.0004037900000000 ] - [ -0.0000228600000000, 0.0000762600000000, -0.0003321900000000 ] - [ -0.0000634700000000, 0.0000621900000000, -0.0004826300000000 ] - [ -0.0000572600000000, -0.0000614000000000, -0.0002515500000000 ] - [ 0.0002309900000000, 0.0000264400000000, -0.0003619800000000 ] - [ -0.0152625500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024867500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024508200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004616500000000, 0.0011578600000000, 0.0001246900000000 ] - [ -0.0004586900000000, -0.0011637100000000, -0.0001252700000000 ] - [ 0.0000167900000000, -0.0000000500000000, 0.0000002400000000 ] - [ -0.0004586900000000, 0.0011637100000000, 0.0001252700000000 ] - [ 0.0000167900000000, 0.0000000500000000, -0.0000002400000000 ] - [ -0.0004616500000000, -0.0011578600000000, -0.0001246900000000 ] - [ 0.0000236900000000, 0.0000265600000000, 0.0000149100000000 ] - [ -0.0000021600000000, -0.0000000500000000, 0.0000878100000000 ] - [ 0.0000233700000000, -0.0000262600000000, 0.0001572800000000 ] - [ 0.0000026100000000, 0.0000004400000000, 0.0000869900000000 ] - [ -0.0000006100000000, -0.0000010300000000, 0.0000895500000000 ] - [ -0.0000005200000000, 0.0000007900000000, 0.0000854800000000 ] - [ 0.0000393300000000, -0.0000213200000000, 0.0000312900000000 ] - [ 0.0000385600000000, 0.0000209000000000, 0.0001431500000000 ] - [ -0.0000218500000000, -0.0000004600000000, 0.0000854400000000 ] - [ -0.0000218500000000, 0.0000004600000000, -0.0000854400000000 ] - [ 0.0000393300000000, 0.0000213200000000, -0.0000312900000000 ] - [ 0.0000385600000000, -0.0000209000000000, -0.0001431500000000 ] - [ -0.0000006100000000, 0.0000010300000000, -0.0000895500000000 ] - [ -0.0000005200000000, -0.0000007900000000, -0.0000854800000000 ] - [ 0.0000026100000000, -0.0000004400000000, -0.0000869900000000 ] - [ 0.0000236900000000, -0.0000265600000000, -0.0000149100000000 ] - [ -0.0000021600000000, 0.0000000500000000, -0.0000878100000000 ] - [ 0.0000233700000000, 0.0000262600000000, -0.0001572800000000 ] - [ 0.0002801900000000, 0.0003429600000000, 0.0002204500000000 ] - [ 0.0000244700000000, -0.0000003000000000, -0.0000092300000000 ] - [ 0.0002667000000000, -0.0003340900000000, -0.0002336100000000 ] - [ 0.0000361200000000, 0.0000037900000000, -0.0000072700000000 ] - [ -0.0000143200000000, 0.0000222000000000, -0.0000185100000000 ] - [ -0.0000133100000000, -0.0000219200000000, 0.0000010000000000 ] - [ 0.0003693700000000, -0.0001920300000000, 0.0002493600000000 ] - [ 0.0003650600000000, 0.0001903600000000, -0.0002659200000000 ] - [ -0.0003129400000000, -0.0000089400000000, -0.0000036100000000 ] - [ 0.0071291800000000, -0.0000115400000000, -0.0001014900000000 ] - [ 0.0006060300000000, 0.0001012900000000, 0.0002319700000000 ] - [ 0.0005919600000000, -0.0001003500000000, -0.0002363300000000 ] - [ 0.0000815100000000, -0.0002330100000000, -0.0002079200000000 ] - [ 0.0000853300000000, 0.0002374500000000, 0.0002024200000000 ] - [ 0.0000082700000000, -0.0000007200000000, 0.0000005700000000 ] - [ 0.0000506500000000, -0.0003823100000000, 0.0000263000000000 ] - [ 0.0000426900000000, 0.0000003700000000, 0.0000008000000000 ] - [ 0.0000496900000000, 0.0003762100000000, -0.0000317400000000 ] - [ -0.0000099900000000, 0.0000004000000000, -0.0000360500000000 ] - [ -0.0000007500000000, 0.0000042600000000, -0.0000683300000000 ] - [ -0.0000011100000000, -0.0000038900000000, -0.0000018200000000 ] - [ 0.0000051300000000, -0.0000099600000000, -0.0000358500000000 ] - [ 0.0000048500000000, 0.0000106400000000, -0.0000343700000000 ] - [ -0.0000078700000000, 0.0000000100000000, -0.0000352400000000 ] - [ -0.0000159000000000, 0.0000036400000000, -0.0000715600000000 ] - [ 0.0000229600000000, 0.0000000300000000, -0.0000348400000000 ] - [ -0.0000168100000000, -0.0000035900000000, 0.0000001800000000 ] - [ -0.0000159000000000, -0.0000036400000000, 0.0000715600000000 ] - [ 0.0000229600000000, -0.0000000300000000, 0.0000348400000000 ] - [ -0.0000168100000000, 0.0000035900000000, -0.0000001800000000 ] - [ -0.0000078700000000, -0.0000000100000000, 0.0000352400000000 ] - [ 0.0000051300000000, 0.0000099600000000, 0.0000358500000000 ] - [ 0.0000048500000000, -0.0000106400000000, 0.0000343700000000 ] - [ -0.0000007500000000, -0.0000042600000000, 0.0000683300000000 ] - [ -0.0000011100000000, 0.0000038900000000, 0.0000018200000000 ] - [ -0.0000099900000000, -0.0000004000000000, 0.0000360500000000 ] - [ 0.0071291800000000, 0.0000115400000000, 0.0001014900000000 ] - [ 0.0006060300000000, -0.0001012900000000, -0.0002319700000000 ] - [ 0.0005919600000000, 0.0001003500000000, 0.0002363300000000 ] - [ 0.0000496900000000, -0.0003762100000000, 0.0000317400000000 ] - [ 0.0000506500000000, 0.0003823100000000, -0.0000263000000000 ] - [ 0.0000426900000000, -0.0000003700000000, -0.0000008000000000 ] - [ 0.0000853300000000, -0.0002374500000000, -0.0002024200000000 ] - [ 0.0000082700000000, 0.0000007200000000, -0.0000005700000000 ] - [ 0.0000815100000000, 0.0002330100000000, 0.0002079200000000 ] - [ -0.0003129400000000, 0.0000089400000000, 0.0000036100000000 ] - [ 0.0003693700000000, 0.0001920300000000, -0.0002493600000000 ] - [ 0.0003650600000000, -0.0001903600000000, 0.0002659200000000 ] - [ -0.0000143200000000, -0.0000222000000000, 0.0000185100000000 ] - [ -0.0000133100000000, 0.0000219200000000, -0.0000010000000000 ] - [ 0.0000361200000000, -0.0000037900000000, 0.0000072700000000 ] - [ 0.0002801900000000, -0.0003429600000000, -0.0002204500000000 ] - [ 0.0000244700000000, 0.0000003000000000, 0.0000092300000000 ] - [ 0.0002667000000000, 0.0003340900000000, 0.0002336100000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0098683900000000, 0.0048625000000000 ] - [ 0.0011084500000000, 0.0006399700000000, -0.0000342800000000 ] - [ -0.0011084500000000, 0.0006399700000000, -0.0000342800000000 ] - [ 0.0000245300000000, 0.0000141600000000, -0.0000566700000000 ] - [ -0.0000245300000000, 0.0000141600000000, -0.0000566700000000 ] - [ 0.0000000000000000, -0.0012799300000000, -0.0000342800000000 ] - [ 0.0085462700000000, -0.0049341900000000, 0.0048625000000000 ] - [ 0.0000000000000000, -0.0000283300000000, -0.0000566700000000 ] - [ -0.0085462700000000, -0.0049341900000000, 0.0048625000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012010300000000 ] - [ 0.0000005300000000, -0.0000175300000000, 0.0010056800000000 ] - [ -0.0000005300000000, -0.0000175300000000, 0.0010056800000000 ] - [ 0.0000149100000000, 0.0000092200000000, 0.0010056800000000 ] - [ -0.0000149100000000, 0.0000092200000000, 0.0010056800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009080100000000 ] - [ 0.0000154400000000, 0.0000083100000000, 0.0010056800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009070000000000 ] - [ -0.0000154400000000, 0.0000083100000000, 0.0010056800000000 ] - [ -0.0084809300000000, -0.0048964700000000, 0.0040646300000000 ] - [ 0.0000000000000000, -0.0000288100000000, -0.0007813200000000 ] - [ 0.0084809300000000, -0.0048964700000000, 0.0040646300000000 ] - [ 0.0000000000000000, -0.0012774100000000, -0.0007581800000000 ] - [ -0.0000249500000000, 0.0000144000000000, -0.0007813200000000 ] - [ 0.0000249500000000, 0.0000144000000000, -0.0007813200000000 ] - [ -0.0011062700000000, 0.0006387100000000, -0.0007581800000000 ] - [ 0.0011062700000000, 0.0006387100000000, -0.0007581800000000 ] - [ 0.0000000000000000, 0.0097929400000000, 0.0040646300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2436141400000000 ] - [ 0.0000035000000000, -0.0001441500000000, -0.0008342900000000 ] - [ -0.0000035000000000, -0.0001441500000000, -0.0008342900000000 ] - [ 0.0001230900000000, 0.0000751000000000, -0.0008342900000000 ] - [ -0.0001230900000000, 0.0000751000000000, -0.0008342900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005745700000000 ] - [ 0.0001265900000000, 0.0000690500000000, -0.0008342900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005752300000000 ] - [ -0.0001265900000000, 0.0000690500000000, -0.0008342900000000 ] - [ -0.0000713400000000, -0.0000411900000000, 0.0008493400000000 ] - [ 0.0000000000000000, 0.0000019300000000, 0.0003805300000000 ] - [ 0.0000713400000000, -0.0000411900000000, 0.0008493400000000 ] - [ 0.0000000000000000, -0.0000636900000000, 0.0005220900000000 ] - [ 0.0000016700000000, -0.0000009700000000, 0.0003805300000000 ] - [ -0.0000016700000000, -0.0000009700000000, 0.0003805300000000 ] - [ -0.0000551600000000, 0.0000318500000000, 0.0005220900000000 ] - [ 0.0000551600000000, 0.0000318500000000, 0.0005220900000000 ] - [ 0.0000000000000000, 0.0000823800000000, 0.0008493400000000 ] - [ 0.0000000000000000, 0.0000823200000000, 0.0006741800000000 ] - [ 0.0000559000000000, 0.0000322700000000, 0.0003473100000000 ] - [ -0.0000559000000000, 0.0000322700000000, 0.0003473100000000 ] - [ -0.0000018400000000, -0.0000010600000000, 0.0002080300000000 ] - [ 0.0000018400000000, -0.0000010600000000, 0.0002080300000000 ] - [ 0.0000000000000000, -0.0000645400000000, 0.0003473100000000 ] - [ 0.0000712900000000, -0.0000411600000000, 0.0006741800000000 ] - [ 0.0000000000000000, 0.0000021300000000, 0.0002080300000000 ] - [ -0.0000712900000000, -0.0000411600000000, 0.0006741800000000 ] - [ -0.0014423400000000, -0.0008327300000000, -0.0015791400000000 ] - [ 0.0000000000000000, -0.0000229200000000, -0.0001889300000000 ] - [ 0.0014423400000000, -0.0008327300000000, -0.0015791400000000 ] - [ 0.0000000000000000, -0.0013893700000000, -0.0006432500000000 ] - [ -0.0000198500000000, 0.0000114600000000, -0.0001889300000000 ] - [ 0.0000198500000000, 0.0000114600000000, -0.0001889300000000 ] - [ -0.0012032300000000, 0.0006946900000000, -0.0006432500000000 ] - [ 0.0012032300000000, 0.0006946900000000, -0.0006432500000000 ] - [ 0.0000000000000000, 0.0016654700000000, -0.0015791400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1125834600000000 ] - [ -0.0010764900000000, -0.0003177500000000, 0.0012991300000000 ] - [ 0.0010764900000000, -0.0003177500000000, 0.0012991300000000 ] - [ 0.0008134200000000, -0.0007734000000000, 0.0012991300000000 ] - [ -0.0008134200000000, -0.0007734000000000, 0.0012991300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223000000000 ] - [ -0.0002630700000000, 0.0010911400000000, 0.0012991300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007849500000000 ] - [ 0.0002630700000000, 0.0010911400000000, 0.0012991300000000 ] - [ 0.0000000000000000, -0.0000173300000000, -0.0009224000000000 ] - [ -0.0000252200000000, -0.0000145600000000, -0.0007498400000000 ] - [ 0.0000252200000000, -0.0000145600000000, -0.0007498400000000 ] - [ 0.0000177400000000, 0.0000102400000000, -0.0006686500000000 ] - [ -0.0000177400000000, 0.0000102400000000, -0.0006686500000000 ] - [ 0.0000000000000000, 0.0000291200000000, -0.0007498400000000 ] - [ -0.0000150100000000, 0.0000086700000000, -0.0009224000000000 ] - [ 0.0000000000000000, -0.0000204800000000, -0.0006686500000000 ] - [ 0.0000150100000000, 0.0000086700000000, -0.0009224000000000 ] - [ 0.0000147500000000, 0.0000085200000000, -0.0008518800000000 ] - [ 0.0000000000000000, -0.0000204300000000, -0.0005975400000000 ] - [ -0.0000147500000000, 0.0000085200000000, -0.0008518800000000 ] - [ 0.0000000000000000, 0.0000290800000000, -0.0006793200000000 ] - [ -0.0000176900000000, 0.0000102100000000, -0.0005975400000000 ] - [ 0.0000176900000000, 0.0000102100000000, -0.0005975400000000 ] - [ 0.0000251900000000, -0.0000145400000000, -0.0006793200000000 ] - [ -0.0000251900000000, -0.0000145400000000, -0.0006793200000000 ] - [ 0.0000000000000000, -0.0000170300000000, -0.0008518800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1063178000000000 ] - [ 0.0010743800000000, -0.0003175200000000, 0.0012878000000000 ] - [ -0.0010743800000000, -0.0003175200000000, 0.0012878000000000 ] - [ -0.0002622100000000, 0.0010892000000000, 0.0012878000000000 ] - [ 0.0002622100000000, 0.0010892000000000, 0.0012878000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007772400000000 ] - [ 0.0008121700000000, -0.0007716800000000, 0.0012878000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008143200000000 ] - [ -0.0008121700000000, -0.0007716800000000, 0.0012878000000000 ] - [ 0.0000000000000000, 0.0016663600000000, -0.0015600600000000 ] - [ 0.0011980700000000, 0.0006917000000000, -0.0006283600000000 ] - [ -0.0011980700000000, 0.0006917000000000, -0.0006283600000000 ] - [ 0.0000198900000000, 0.0000114800000000, -0.0001761500000000 ] - [ -0.0000198900000000, 0.0000114800000000, -0.0001761500000000 ] - [ 0.0000000000000000, -0.0013834100000000, -0.0006283600000000 ] - [ 0.0014431100000000, -0.0008331800000000, -0.0015600600000000 ] - [ 0.0000000000000000, -0.0000229700000000, -0.0001761500000000 ] - [ -0.0014431100000000, -0.0008331800000000, -0.0015600600000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0152399000000000, -0.0019347500000000, 0.0068034700000000 ] - [ 0.0160210800000000, 0.0024877900000000, -0.0066625100000000 ] - [ -0.0071466900000000, -0.0000044000000000, 0.0003627200000000 ] - [ -0.0013492900000000, 0.0033222000000000, 0.0005558800000000 ] - [ 0.0030006200000000, -0.0000076300000000, 0.0003572900000000 ] - [ -0.0013667800000000, -0.0033626400000000, 0.0001635300000000 ] - [ 0.0118029200000000, -0.0000099400000000, 0.0003441500000000 ] - [ -0.0033344100000000, 0.0036754500000000, 0.0007291300000000 ] - [ -0.0033402400000000, -0.0036419400000000, -0.0000027800000000 ] - [ 0.0003817000000000, -0.0000809600000000, 0.0000616600000000 ] - [ 0.0004137200000000, 0.0000656800000000, -0.0000371700000000 ] - [ -0.0007291500000000, 0.0000015100000000, 0.0000003800000000 ] - [ -0.0003043100000000, 0.0002167600000000, 0.0003887200000000 ] - [ 0.0005242300000000, 0.0000166600000000, 0.0000144100000000 ] - [ -0.0002974300000000, -0.0002178100000000, -0.0003825700000000 ] - [ 0.0000734400000000, -0.0000033100000000, 0.0000032700000000 ] - [ -0.0000386300000000, 0.0004004500000000, 0.0001528600000000 ] - [ -0.0000418400000000, -0.0003972500000000, -0.0001438200000000 ] - [ 0.0007721200000000, 0.0000006000000000, -0.0003624700000000 ] - [ -0.0003927400000000, 0.0000891200000000, 0.0000028600000000 ] - [ -0.0003947500000000, -0.0000891400000000, -0.0007261800000000 ] - [ 0.0002773400000000, 0.0002450000000000, -0.0004777300000000 ] - [ 0.0002795100000000, -0.0002430300000000, -0.0002478800000000 ] - [ -0.0005575400000000, -0.0000017000000000, -0.0003634600000000 ] - [ 0.0000787200000000, 0.0004148800000000, -0.0001130900000000 ] - [ -0.0001499600000000, -0.0000016600000000, -0.0003628200000000 ] - [ 0.0000748700000000, -0.0004162300000000, -0.0006126900000000 ] - [ 0.0002747100000000, 0.0003356700000000, -0.0014401000000000 ] - [ 0.0002735800000000, -0.0003407500000000, 0.0014370300000000 ] - [ 0.0000233000000000, 0.0000008400000000, -0.0000002100000000 ] - [ 0.0003656800000000, -0.0001898400000000, -0.0011953700000000 ] - [ -0.0003134500000000, 0.0000001200000000, 0.0000052700000000 ] - [ 0.0003694000000000, 0.0001916500000000, 0.0012047400000000 ] - [ 0.0000371600000000, 0.0000009600000000, -0.0000052100000000 ] - [ -0.0000145000000000, -0.0000217800000000, 0.0000233400000000 ] - [ -0.0000155100000000, 0.0000214800000000, -0.0000182900000000 ] - [ 0.0071299700000000, -0.0000227800000000, -0.0001660100000000 ] - [ 0.0005982200000000, -0.0000627800000000, -0.0009869300000000 ] - [ 0.0005976300000000, 0.0000610400000000, 0.0011546800000000 ] - [ 0.0000848000000000, -0.0003965400000000, 0.0008949000000000 ] - [ 0.0000837100000000, 0.0003979200000000, -0.0007295600000000 ] - [ 0.0000080300000000, 0.0000006500000000, 0.0000850500000000 ] - [ 0.0000488500000000, -0.0002127400000000, -0.0001766300000000 ] - [ 0.0000415200000000, -0.0000002500000000, 0.0000841600000000 ] - [ 0.0000518000000000, 0.0002178100000000, 0.0003497600000000 ] - [ -0.0000173200000000, 0.0000024700000000, -0.0000988800000000 ] - [ -0.0000175600000000, -0.0000033200000000, -0.0000706100000000 ] - [ 0.0000238400000000, -0.0000002900000000, -0.0000846000000000 ] - [ 0.0000048800000000, -0.0000109700000000, -0.0000679400000000 ] - [ -0.0000079100000000, 0.0000003700000000, -0.0000846600000000 ] - [ 0.0000046900000000, 0.0000105400000000, -0.0001030500000000 ] - [ -0.0000110700000000, 0.0000010900000000, -0.0000860600000000 ] - [ -0.0000009400000000, -0.0000044900000000, -0.0000601800000000 ] - [ -0.0000006100000000, 0.0000047600000000, -0.0001096200000000 ] - [ -0.0606418900000000, -0.0005461000000000, 0.0008576700000000 ] - [ 0.0065900500000000, -0.0020629100000000, 0.0016123700000000 ] - [ 0.0065289300000000, 0.0020349600000000, -0.0015914500000000 ] - [ -0.0003382800000000, -0.0060088100000000, -0.0016796800000000 ] - [ -0.0003425000000000, 0.0060563200000000, 0.0017130600000000 ] - [ 0.0010838900000000, 0.0000070900000000, 0.0000016900000000 ] - [ -0.0003621000000000, -0.0019258600000000, -0.0000968300000000 ] - [ 0.0010843600000000, 0.0000008200000000, 0.0000009500000000 ] - [ -0.0003192300000000, 0.0019425000000000, 0.0000915600000000 ] - [ 0.0012836700000000, 0.0070574200000000, 0.0067459000000000 ] - [ 0.0012561400000000, -0.0071562100000000, -0.0068061100000000 ] - [ 0.0016233700000000, -0.0000054200000000, -0.0000011200000000 ] - [ 0.0091764400000000, -0.0047889400000000, 0.0037388400000000 ] - [ -0.0110393900000000, 0.0000139300000000, 0.0000045100000000 ] - [ 0.0092443400000000, 0.0048291900000000, -0.0037613000000000 ] - [ 0.0008807000000000, 0.0000411600000000, 0.0000194300000000 ] - [ -0.0002378200000000, -0.0010726600000000, 0.0000635400000000 ] - [ -0.0002327900000000, 0.0010737200000000, -0.0000607200000000 ] - [ -0.0001695700000000, 0.0000628800000000, -0.0000577500000000 ] - [ -0.0001754700000000, -0.0000654700000000, -0.0000147100000000 ] - [ 0.0002272600000000, 0.0000001800000000, -0.0000335000000000 ] - [ 0.0000517700000000, -0.0001008400000000, -0.0000938500000000 ] - [ -0.0001074500000000, -0.0000020500000000, -0.0000331200000000 ] - [ 0.0000508200000000, 0.0001026600000000, 0.0000280300000000 ] - [ -0.0000614900000000, 0.0000030600000000, -0.0000363200000000 ] - [ -0.0000095500000000, -0.0000569400000000, -0.0000644100000000 ] - [ -0.0000042800000000, 0.0000590400000000, -0.0000039000000000 ] - [ -0.0038533100000000, 0.0000043800000000, 0.0000334600000000 ] - [ -0.0000502400000000, -0.0000765100000000, 0.0008143600000000 ] - [ -0.0000423300000000, 0.0000746400000000, -0.0007433800000000 ] - [ -0.0001096800000000, 0.0000353100000000, -0.0005604600000000 ] - [ -0.0001146400000000, -0.0000396100000000, 0.0006253800000000 ] - [ 0.0002038900000000, 0.0000006000000000, 0.0000333900000000 ] - [ 0.0000176800000000, -0.0000356600000000, 0.0002160100000000 ] - [ -0.0000289600000000, -0.0000008800000000, 0.0000345000000000 ] - [ 0.0000191800000000, 0.0000400600000000, -0.0001553100000000 ] - [ -0.0001726300000000, -0.0000641800000000, 0.0007849600000000 ] - [ -0.0001726500000000, 0.0000641000000000, -0.0007948600000000 ] - [ 0.0002272000000000, -0.0000000300000000, -0.0000040000000000 ] - [ -0.0000074300000000, -0.0000580600000000, 0.0006447400000000 ] - [ -0.0000611500000000, 0.0000001400000000, -0.0000050900000000 ] - [ -0.0000070100000000, 0.0000586400000000, -0.0006546000000000 ] - [ -0.0001078200000000, 0.0000002300000000, -0.0000013000000000 ] - [ 0.0000510300000000, -0.0001003800000000, -0.0000660900000000 ] - [ 0.0000518000000000, 0.0001023200000000, 0.0000590100000000 ] - [ -0.0001115400000000, -0.0000258800000000, 0.0000805400000000 ] - [ -0.0001115800000000, 0.0000248100000000, -0.0000818700000000 ] - [ 0.0002220800000000, -0.0000001200000000, 0.0000004600000000 ] - [ 0.0000336700000000, -0.0001078300000000, -0.0000051000000000 ] - [ -0.0000721800000000, 0.0000005600000000, -0.0000015900000000 ] - [ 0.0000340600000000, 0.0001088800000000, 0.0000042100000000 ] - [ -0.0001550000000000, -0.0000009100000000, -0.0000000200000000 ] - [ 0.0000789600000000, -0.0000884800000000, -0.0000799500000000 ] - [ 0.0000793300000000, 0.0000866000000000, 0.0000795900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0028433000000000, -0.0016415800000000, 0.0130568000000000 ] - [ -0.0028433000000000, -0.0016415800000000, 0.0130568000000000 ] - [ 0.0000000000000000, -0.0006757400000000, 0.0028392300000000 ] - [ 0.0005852100000000, 0.0003378700000000, 0.0028392300000000 ] - [ 0.0000000000000000, 0.0021639400000000, 0.0031061500000000 ] - [ -0.0005852100000000, 0.0003378700000000, 0.0028392300000000 ] - [ 0.0000000000000000, 0.0032831600000000, 0.0130568000000000 ] - [ 0.0018740300000000, -0.0010819700000000, 0.0031061500000000 ] - [ -0.0018740300000000, -0.0010819700000000, 0.0031061500000000 ] - [ 0.0036492000000000, 0.0021068700000000, -0.0029713700000000 ] - [ -0.0036492000000000, 0.0021068700000000, -0.0029713700000000 ] - [ 0.0000000000000000, 0.0003474200000000, -0.0007811800000000 ] - [ 0.0008569900000000, -0.0004947900000000, -0.0006763700000000 ] - [ 0.0000000000000000, -0.0042137400000000, -0.0029713700000000 ] - [ -0.0008569900000000, -0.0004947900000000, -0.0006763700000000 ] - [ 0.0000000000000000, 0.0009895700000000, -0.0006763700000000 ] - [ -0.0003008700000000, -0.0001737100000000, -0.0007811800000000 ] - [ 0.0003008700000000, -0.0001737100000000, -0.0007811800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022534800000000 ] - [ 0.0002650200000000, 0.0000246500000000, -0.0019047800000000 ] - [ -0.0002650200000000, 0.0000246500000000, -0.0019047800000000 ] - [ -0.0001538600000000, 0.0002171900000000, -0.0019047800000000 ] - [ 0.0001538600000000, 0.0002171900000000, -0.0019047800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018270300000000 ] - [ 0.0001111700000000, -0.0002418400000000, -0.0019047800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016525700000000 ] - [ -0.0001111700000000, -0.0002418400000000, -0.0019047800000000 ] - [ 0.0002273000000000, 0.0001312300000000, -0.0015608800000000 ] - [ -0.0002273000000000, 0.0001312300000000, -0.0015608800000000 ] - [ 0.0000000000000000, -0.0000125600000000, -0.0001793800000000 ] - [ 0.0002608500000000, -0.0001506000000000, -0.0006410600000000 ] - [ 0.0000000000000000, -0.0002624700000000, -0.0015608800000000 ] - [ -0.0002608500000000, -0.0001506000000000, -0.0006410600000000 ] - [ 0.0000000000000000, 0.0003012000000000, -0.0006410600000000 ] - [ 0.0000108700000000, 0.0000062800000000, -0.0001793800000000 ] - [ -0.0000108700000000, 0.0000062800000000, -0.0001793800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1126145600000000 ] - [ 0.0002313100000000, 0.0001054900000000, 0.0013779600000000 ] - [ -0.0002313100000000, 0.0001054900000000, 0.0013779600000000 ] - [ -0.0002070200000000, 0.0001475800000000, 0.0013779600000000 ] - [ 0.0002070200000000, 0.0001475800000000, 0.0013779600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009055200000000 ] - [ 0.0000243000000000, -0.0002530700000000, 0.0013779600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008678400000000 ] - [ -0.0000243000000000, -0.0002530700000000, 0.0013779600000000 ] - [ -0.0000369300000000, 0.0000213200000000, -0.0009787700000000 ] - [ 0.0000369300000000, 0.0000213200000000, -0.0009787700000000 ] - [ 0.0000000000000000, 0.0000010600000000, -0.0007199900000000 ] - [ -0.0000009200000000, -0.0000005300000000, -0.0007199900000000 ] - [ 0.0000000000000000, 0.0000386600000000, -0.0008048300000000 ] - [ 0.0000009200000000, -0.0000005300000000, -0.0007199900000000 ] - [ 0.0000000000000000, -0.0000426500000000, -0.0009787700000000 ] - [ 0.0000334800000000, -0.0000193300000000, -0.0008048300000000 ] - [ -0.0000334800000000, -0.0000193300000000, -0.0008048300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1580960700000000 ] - [ -0.0016073600000000, 0.0010358300000000, -0.0043968100000000 ] - [ 0.0016073600000000, 0.0010358300000000, -0.0043968100000000 ] - [ -0.0000933700000000, -0.0019099300000000, -0.0043968100000000 ] - [ 0.0000933700000000, -0.0019099300000000, -0.0043968100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020370100000000 ] - [ -0.0017007400000000, 0.0008741000000000, -0.0043968100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020320500000000 ] - [ 0.0017007400000000, 0.0008741000000000, -0.0043968100000000 ] - [ 0.0067349300000000, 0.0038884200000000, 0.0042966500000000 ] - [ -0.0067349300000000, 0.0038884200000000, 0.0042966500000000 ] - [ 0.0000000000000000, -0.0000698700000000, -0.0005471100000000 ] - [ 0.0037669800000000, -0.0021748600000000, 0.0017250500000000 ] - [ 0.0000000000000000, -0.0077768300000000, 0.0042966500000000 ] - [ -0.0037669800000000, -0.0021748600000000, 0.0017250500000000 ] - [ 0.0000000000000000, 0.0043497300000000, 0.0017250500000000 ] - [ 0.0000605100000000, 0.0000349300000000, -0.0005471100000000 ] - [ -0.0000605100000000, 0.0000349300000000, -0.0005471100000000 ] - [ -0.0007935500000000, 0.0004581500000000, 0.0014946400000000 ] - [ 0.0007935500000000, 0.0004581500000000, 0.0014946400000000 ] - [ 0.0000000000000000, 0.0000715500000000, 0.0008040900000000 ] - [ -0.0000619600000000, -0.0000357700000000, 0.0008040900000000 ] - [ 0.0000000000000000, 0.0007553700000000, 0.0010545800000000 ] - [ 0.0000619600000000, -0.0000357700000000, 0.0008040900000000 ] - [ 0.0000000000000000, -0.0009163100000000, 0.0014946400000000 ] - [ 0.0006541700000000, -0.0003776800000000, 0.0010545800000000 ] - [ -0.0006541700000000, -0.0003776800000000, 0.0010545800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050761400000000 ] - [ 0.0007835600000000, 0.0002369800000000, 0.0003603700000000 ] - [ -0.0007835600000000, 0.0002369800000000, 0.0003603700000000 ] - [ -0.0005970100000000, 0.0005600900000000, 0.0003603700000000 ] - [ 0.0005970100000000, 0.0005600900000000, 0.0003603700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002421500000000 ] - [ 0.0001865500000000, -0.0007970700000000, 0.0003603700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002076500000000 ] - [ -0.0001865500000000, -0.0007970700000000, 0.0003603700000000 ] - [ 0.0000216200000000, 0.0000124800000000, 0.0015246100000000 ] - [ -0.0000216200000000, 0.0000124800000000, 0.0015246100000000 ] - [ 0.0000000000000000, 0.0000681100000000, 0.0008379400000000 ] - [ -0.0000315400000000, 0.0000182100000000, 0.0010887400000000 ] - [ 0.0000000000000000, -0.0000249700000000, 0.0015246100000000 ] - [ 0.0000315400000000, 0.0000182100000000, 0.0010887400000000 ] - [ 0.0000000000000000, -0.0000364200000000, 0.0010887400000000 ] - [ -0.0000589800000000, -0.0000340500000000, 0.0008379400000000 ] - [ 0.0000589800000000, -0.0000340500000000, 0.0008379400000000 ] - [ 0.0000813500000000, -0.0000469700000000, 0.0012631300000000 ] - [ -0.0000813500000000, -0.0000469700000000, 0.0012631300000000 ] - [ 0.0000000000000000, 0.0000061800000000, 0.0010727200000000 ] - [ -0.0000053500000000, -0.0000030900000000, 0.0010727200000000 ] - [ 0.0000000000000000, -0.0000900900000000, 0.0011177900000000 ] - [ 0.0000053500000000, -0.0000030900000000, 0.0010727200000000 ] - [ 0.0000000000000000, 0.0000939400000000, 0.0012631300000000 ] - [ -0.0000780200000000, 0.0000450500000000, 0.0011177900000000 ] - [ 0.0000780200000000, 0.0000450500000000, 0.0011177900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0030984000000000, 0.0017888600000000, -0.0123705900000000 ] - [ 0.0030984000000000, 0.0017888600000000, -0.0123705900000000 ] - [ 0.0000000000000000, 0.0006650400000000, -0.0021038500000000 ] - [ -0.0005759400000000, -0.0003325200000000, -0.0021038500000000 ] - [ 0.0000000000000000, -0.0021558900000000, -0.0023839400000000 ] - [ 0.0005759400000000, -0.0003325200000000, -0.0021038500000000 ] - [ 0.0000000000000000, -0.0035777200000000, -0.0123705900000000 ] - [ -0.0018670600000000, 0.0010779500000000, -0.0023839400000000 ] - [ 0.0018670600000000, 0.0010779500000000, -0.0023839400000000 ] - [ -0.0036167300000000, -0.0020881200000000, 0.0029523700000000 ] - [ 0.0036167300000000, -0.0020881200000000, 0.0029523700000000 ] - [ 0.0000000000000000, -0.0003450200000000, 0.0007774600000000 ] - [ -0.0008486700000000, 0.0004899800000000, 0.0006763400000000 ] - [ 0.0000000000000000, 0.0041762400000000, 0.0029523700000000 ] - [ 0.0008486700000000, 0.0004899800000000, 0.0006763400000000 ] - [ 0.0000000000000000, -0.0009799600000000, 0.0006763400000000 ] - [ 0.0002987900000000, 0.0001725100000000, 0.0007774600000000 ] - [ -0.0002987900000000, 0.0001725100000000, 0.0007774600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015213400000000 ] - [ -0.0002655300000000, -0.0000226300000000, 0.0011760200000000 ] - [ 0.0002655300000000, -0.0000226300000000, 0.0011760200000000 ] - [ 0.0001523600000000, -0.0002186400000000, 0.0011760200000000 ] - [ -0.0001523600000000, -0.0002186400000000, 0.0011760200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011005700000000 ] - [ -0.0001131700000000, 0.0002412700000000, 0.0011760200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009254800000000 ] - [ 0.0001131700000000, 0.0002412700000000, 0.0011760200000000 ] - [ -0.0002278000000000, -0.0001315200000000, 0.0015717400000000 ] - [ 0.0002278000000000, -0.0001315200000000, 0.0015717400000000 ] - [ 0.0000000000000000, 0.0000113400000000, 0.0001831500000000 ] - [ -0.0002571500000000, 0.0001484600000000, 0.0006327300000000 ] - [ 0.0000000000000000, 0.0002630400000000, 0.0015717400000000 ] - [ 0.0002571500000000, 0.0001484600000000, 0.0006327300000000 ] - [ 0.0000000000000000, -0.0002969300000000, 0.0006327300000000 ] - [ -0.0000098200000000, -0.0000056700000000, 0.0001831500000000 ] - [ 0.0000098200000000, -0.0000056700000000, 0.0001831500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1062784900000000 ] - [ -0.0002390800000000, -0.0001011500000000, -0.0012026800000000 ] - [ 0.0002390800000000, -0.0001011500000000, -0.0012026800000000 ] - [ 0.0002071300000000, -0.0001564800000000, -0.0012026800000000 ] - [ -0.0002071300000000, -0.0001564800000000, -0.0012026800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007271200000000 ] - [ -0.0000319500000000, 0.0002576200000000, -0.0012026800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006922300000000 ] - [ 0.0000319500000000, 0.0002576200000000, -0.0012026800000000 ] - [ 0.0000365000000000, -0.0000210700000000, 0.0007995500000000 ] - [ -0.0000365000000000, -0.0000210700000000, 0.0007995500000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0005456600000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0005456600000000 ] - [ 0.0000000000000000, -0.0000380200000000, 0.0006272800000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0005456600000000 ] - [ 0.0000000000000000, 0.0000421500000000, 0.0007995500000000 ] - [ -0.0000329300000000, 0.0000190100000000, 0.0006272800000000 ] - [ 0.0000329300000000, 0.0000190100000000, 0.0006272800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1519470800000000 ] - [ 0.0015963000000000, -0.0010318800000000, 0.0043730900000000 ] - [ -0.0015963000000000, -0.0010318800000000, 0.0043730900000000 ] - [ 0.0000954800000000, 0.0018983800000000, 0.0043730900000000 ] - [ -0.0000954800000000, 0.0018983800000000, 0.0043730900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020177200000000 ] - [ 0.0016917800000000, -0.0008665000000000, 0.0043730900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020215400000000 ] - [ -0.0016917800000000, -0.0008665000000000, 0.0043730900000000 ] - [ -0.0068159100000000, -0.0039351700000000, -0.0043266700000000 ] - [ 0.0068159100000000, -0.0039351700000000, -0.0043266700000000 ] - [ 0.0000000000000000, 0.0000734500000000, 0.0005504900000000 ] - [ -0.0037325100000000, 0.0021549700000000, -0.0017171200000000 ] - [ 0.0000000000000000, 0.0078703400000000, -0.0043266700000000 ] - [ 0.0037325100000000, 0.0021549700000000, -0.0017171200000000 ] - [ 0.0000000000000000, -0.0043099300000000, -0.0017171200000000 ] - [ -0.0000636100000000, -0.0000367300000000, 0.0005504900000000 ] - [ 0.0000636100000000, -0.0000367300000000, 0.0005504900000000 ] - [ 0.0007863400000000, -0.0004540000000000, -0.0015522200000000 ] - [ -0.0007863400000000, -0.0004540000000000, -0.0015522200000000 ] - [ 0.0000000000000000, -0.0000714300000000, -0.0008685900000000 ] - [ 0.0000618600000000, 0.0000357200000000, -0.0008685900000000 ] - [ 0.0000000000000000, -0.0007474100000000, -0.0011147300000000 ] - [ -0.0000618600000000, 0.0000357200000000, -0.0008685900000000 ] - [ 0.0000000000000000, 0.0009079900000000, -0.0015522200000000 ] - [ -0.0006472800000000, 0.0003737000000000, -0.0011147300000000 ] - [ 0.0006472800000000, 0.0003737000000000, -0.0011147300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048003000000000 ] - [ -0.0007749100000000, -0.0002339000000000, -0.0002929600000000 ] - [ 0.0007749100000000, -0.0002339000000000, -0.0002929600000000 ] - [ 0.0005900100000000, -0.0005541400000000, -0.0002929600000000 ] - [ -0.0005900100000000, -0.0005541400000000, -0.0002929600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003036100000000 ] - [ -0.0001848900000000, 0.0007880400000000, -0.0002929600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002695200000000 ] - [ 0.0001848900000000, 0.0007880400000000, -0.0002929600000000 ] - [ -0.0000207000000000, -0.0000119500000000, -0.0015227600000000 ] - [ 0.0000207000000000, -0.0000119500000000, -0.0015227600000000 ] - [ 0.0000000000000000, -0.0000694100000000, -0.0008355700000000 ] - [ 0.0000304900000000, -0.0000176000000000, -0.0010811300000000 ] - [ 0.0000000000000000, 0.0000239000000000, -0.0015227600000000 ] - [ -0.0000304900000000, -0.0000176000000000, -0.0010811300000000 ] - [ 0.0000000000000000, 0.0000352100000000, -0.0010811300000000 ] - [ 0.0000601100000000, 0.0000347000000000, -0.0008355700000000 ] - [ -0.0000601100000000, 0.0000347000000000, -0.0008355700000000 ] - [ -0.0000809100000000, 0.0000467100000000, -0.0012499600000000 ] - [ 0.0000809100000000, 0.0000467100000000, -0.0012499600000000 ] - [ 0.0000000000000000, -0.0000049400000000, -0.0010607800000000 ] - [ 0.0000042800000000, 0.0000024700000000, -0.0010607800000000 ] - [ 0.0000000000000000, 0.0000913000000000, -0.0011054000000000 ] - [ -0.0000042800000000, 0.0000024700000000, -0.0010607800000000 ] - [ 0.0000000000000000, -0.0000934200000000, -0.0012499600000000 ] - [ 0.0000790700000000, -0.0000456500000000, -0.0011054000000000 ] - [ -0.0000790700000000, -0.0000456500000000, -0.0011054000000000 ]