# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b135da4a-d075-40d0-9156-dbb6c2cc2691/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 RbAlF4 / P4/mmm (123) / materials id 5479](https://mdr.nims.go.jp/datasets/08611afc-6b7e-48b3-a998-74e45452bacf) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.671542130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.671542130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.294221130000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781737100000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.218262900000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.272365116507597, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.272365116507597, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158875892560197 ] # c*unit_cell: lattice: - [ 3.671542130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.671542130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.294221130000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781737100000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.218262900000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 6supercell: lattice: - [ 11.014626390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.014626390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.588442260000001 ] # c points: - symbol: F # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.390868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.890868550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.109131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.609131450000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: Al # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (F) - [ -0.937154340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937154340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.234503270000000 ]- # 2 (F) - [ -0.937154340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937154340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.234503270000000 ]- # 3 (F) - [ -0.706212900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.646985630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.765849040000000 ]- # 4 (F) - [ -1.646985630000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.706212900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.765849040000000 ]- # 5 (Al) - [ 2.958002470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.958002470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.782934760000000 ]- # 6 (Rb) - [ 1.269504730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.269504730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.217769860000000 ]dielectric_constant: - [ 2.094753760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.094753760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.054136650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0384042000000000, 0.0000000000000000, -0.0002131900000000 ] - [ 0.0021605700000000, 0.0000000000000000, 0.0001240800000000 ] - [ 0.0021516300000000, 0.0000000000000000, -0.0001569100000000 ] - [ -0.0008289500000000, -0.0000035900000000, -0.0000183100000000 ] - [ 0.0003961900000000, 0.0003906900000000, -0.0001493600000000 ] - [ 0.0003968100000000, -0.0003889700000000, 0.0001213300000000 ] - [ -0.0008289500000000, 0.0000035900000000, -0.0000183100000000 ] - [ 0.0003961900000000, -0.0003906900000000, -0.0001493600000000 ] - [ 0.0003968100000000, 0.0003889700000000, 0.0001213300000000 ] - [ -0.0002574600000000, 0.0000000000000000, -0.0000079800000000 ] - [ 0.0001255000000000, 0.0000000000000000, -0.0000583400000000 ] - [ 0.0001265700000000, 0.0000000000000000, 0.0000384800000000 ] - [ -0.0001891700000000, -0.0000000700000000, -0.0000088100000000 ] - [ 0.0000932100000000, 0.0000382900000000, 0.0000255300000000 ] - [ 0.0000939400000000, -0.0000387500000000, -0.0000442300000000 ] - [ -0.0001891700000000, 0.0000000700000000, -0.0000088100000000 ] - [ 0.0000932100000000, -0.0000382900000000, 0.0000255300000000 ] - [ 0.0000939400000000, 0.0000387500000000, -0.0000442300000000 ] - [ -0.0018704900000000, 0.0000000000000000, 0.0000219400000000 ] - [ 0.0013100800000000, 0.0000000000000000, -0.0012366500000000 ] - [ 0.0013091400000000, 0.0000000000000000, 0.0012538700000000 ] - [ -0.0002518200000000, -0.0000046400000000, 0.0000160800000000 ] - [ 0.0001366900000000, 0.0001839200000000, -0.0001890100000000 ] - [ 0.0001386800000000, -0.0001836400000000, 0.0002134200000000 ] - [ -0.0002518200000000, 0.0000046400000000, 0.0000160800000000 ] - [ 0.0001366900000000, -0.0001839200000000, -0.0001890100000000 ] - [ 0.0001386800000000, 0.0001836400000000, 0.0002134200000000 ] - [ -0.0017955400000000, 0.0000000000000000, 0.0000048800000000 ] - [ 0.0005896700000000, 0.0000000000000000, 0.0006881400000000 ] - [ 0.0005883900000000, 0.0000000000000000, -0.0006576200000000 ] - [ -0.0007138300000000, 0.0000010700000000, 0.0000137300000000 ] - [ 0.0004621900000000, 0.0003335000000000, 0.0004019900000000 ] - [ 0.0004602800000000, -0.0003316300000000, -0.0003736200000000 ] - [ -0.0007138300000000, -0.0000010700000000, 0.0000137300000000 ] - [ 0.0004621900000000, -0.0003335000000000, 0.0004019900000000 ] - [ 0.0004602800000000, 0.0003316300000000, -0.0003736200000000 ] - [ -0.0041212400000000, 0.0000595800000000, 0.0000401400000000 ] - [ 0.0008217100000000, -0.0011955500000000, -0.0002364400000000 ] - [ 0.0008233300000000, 0.0011912800000000, 0.0002350500000000 ] - [ -0.0041212400000000, -0.0000595800000000, 0.0000401400000000 ] - [ 0.0008217100000000, 0.0011955500000000, -0.0002364400000000 ] - [ 0.0008233300000000, -0.0011912800000000, 0.0002350500000000 ] - [ -0.0002521900000000, 0.0000000000000000, -0.0000000500000000 ] - [ 0.0001229800000000, 0.0000000000000000, -0.0000971400000000 ] - [ 0.0001249400000000, 0.0000000000000000, 0.0000960900000000 ] - [ -0.0002466600000000, 0.0000006400000000, 0.0000007400000000 ] - [ 0.0001281600000000, -0.0000972000000000, 0.0001817700000000 ] - [ 0.0001282300000000, 0.0000969200000000, -0.0001798100000000 ] - [ -0.0002466600000000, -0.0000006400000000, 0.0000007400000000 ] - [ 0.0001281600000000, 0.0000972000000000, 0.0001817700000000 ] - [ 0.0001282300000000, -0.0000969200000000, -0.0001798100000000 ] - [ -0.0001377100000000, 0.0000000000000000, 0.0000008500000000 ] - [ 0.0000661100000000, 0.0000000000000000, 0.0001159600000000 ] - [ 0.0000655400000000, 0.0000000000000000, -0.0001142100000000 ] - [ 0.0127157500000000, 0.0000000000000000, 0.0134508700000000 ] - [ 0.0128430100000000, 0.0000000000000000, -0.0136937900000000 ] - [ 0.0019932300000000, 0.0000000000000000, -0.0000010200000000 ] - [ -0.0004345700000000, -0.0002222600000000, 0.0001269200000000 ] - [ -0.0004461200000000, 0.0002183000000000, -0.0001279100000000 ] - [ 0.0008281500000000, 0.0000003500000000, -0.0000005200000000 ] - [ -0.0004345700000000, 0.0002222600000000, 0.0001269200000000 ] - [ -0.0004461200000000, -0.0002183000000000, -0.0001279100000000 ] - [ 0.0008281500000000, -0.0000003500000000, -0.0000005200000000 ] - [ -0.0003515200000000, 0.0000000000000000, -0.0001486300000000 ] - [ -0.0003535300000000, 0.0000000000000000, 0.0001503000000000 ] - [ 0.0006480600000000, 0.0000000000000000, 0.0000009700000000 ] - [ -0.0002241600000000, -0.0000639100000000, -0.0001058200000000 ] - [ -0.0002248900000000, 0.0000640900000000, 0.0001078100000000 ] - [ 0.0004517400000000, -0.0000000800000000, 0.0000007300000000 ] - [ -0.0002241600000000, 0.0000639100000000, -0.0001058200000000 ] - [ -0.0002248900000000, -0.0000640900000000, 0.0001078100000000 ] - [ 0.0004517400000000, 0.0000000800000000, 0.0000007300000000 ] - [ 0.0200174100000000, 0.0000000000000000, 0.0002188900000000 ] - [ -0.0070408500000000, 0.0000000000000000, 0.0012331000000000 ] - [ -0.0070427300000000, 0.0000000000000000, -0.0012195900000000 ] - [ 0.0013568600000000, 0.0000243200000000, 0.0000040200000000 ] - [ -0.0006807000000000, -0.0010900900000000, 0.0004365000000000 ] - [ -0.0006894500000000, 0.0010870500000000, -0.0004301900000000 ] - [ 0.0013568600000000, -0.0000243200000000, 0.0000040200000000 ] - [ -0.0006807000000000, 0.0010900900000000, 0.0004365000000000 ] - [ -0.0006894500000000, -0.0010870500000000, -0.0004301900000000 ] - [ 0.0010028200000000, 0.0000000000000000, -0.0000018200000000 ] - [ -0.0005199900000000, 0.0000000000000000, -0.0007506700000000 ] - [ -0.0005211400000000, 0.0000000000000000, 0.0007431000000000 ] - [ 0.0007154800000000, -0.0000002800000000, -0.0000035600000000 ] - [ -0.0003609500000000, -0.0001857700000000, -0.0004940000000000 ] - [ -0.0003612700000000, 0.0001855600000000, 0.0004880300000000 ] - [ 0.0007154800000000, 0.0000002800000000, -0.0000035600000000 ] - [ -0.0003609500000000, 0.0001857700000000, -0.0004940000000000 ] - [ -0.0003612700000000, -0.0001855600000000, 0.0004880300000000 ] - [ 0.0002194900000000, -0.0002201800000000, -0.0003552600000000 ] - [ 0.0002235400000000, 0.0002202500000000, 0.0003515900000000 ] - [ -0.0004375600000000, 0.0000003700000000, -0.0000000100000000 ] - [ 0.0002194900000000, 0.0002201800000000, -0.0003552600000000 ] - [ 0.0002235400000000, -0.0002202500000000, 0.0003515900000000 ] - [ -0.0004375600000000, -0.0000003700000000, -0.0000000100000000 ] - [ 0.0001026600000000, 0.0000000000000000, -0.0000462900000000 ] - [ 0.0001046900000000, 0.0000000000000000, 0.0000437300000000 ] - [ -0.0002097100000000, 0.0000000000000000, -0.0000004400000000 ] - [ 0.0018825200000000, 0.0002523400000000, -0.0001100200000000 ] - [ 0.0019403600000000, -0.0003192300000000, 0.0001685100000000 ] - [ -0.0011981500000000, 0.0000010000000000, 0.0000001800000000 ] - [ 0.0018825200000000, -0.0002523400000000, -0.0001100200000000 ] - [ 0.0019403600000000, 0.0003192300000000, 0.0001685100000000 ] - [ -0.0011981500000000, -0.0000010000000000, 0.0000001800000000 ] - [ 0.0002528000000000, 0.0000000000000000, 0.0000295100000000 ] - [ 0.0002549000000000, 0.0000000000000000, -0.0000256200000000 ] - [ -0.0004955200000000, 0.0000000000000000, 0.0000008400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1591971600000000 ] - [ -0.0001426400000000, 0.0000000000000000, -0.0022236300000000 ] - [ 0.0001426400000000, 0.0000000000000000, -0.0022236300000000 ] - [ 0.0000000000000000, -0.0001426400000000, -0.0022236300000000 ] - [ 0.0001364100000000, 0.0001364100000000, -0.0010919800000000 ] - [ -0.0001364100000000, 0.0001364100000000, -0.0010919800000000 ] - [ 0.0000000000000000, 0.0001426400000000, -0.0022236300000000 ] - [ 0.0001364100000000, -0.0001364100000000, -0.0010919800000000 ] - [ -0.0001364100000000, -0.0001364100000000, -0.0010919800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016415300000000 ] - [ 0.0000504700000000, 0.0000000000000000, 0.0009260000000000 ] - [ -0.0000504700000000, 0.0000000000000000, 0.0009260000000000 ] - [ 0.0000000000000000, 0.0000504700000000, 0.0009260000000000 ] - [ -0.0000341200000000, -0.0000341200000000, 0.0006120200000000 ] - [ 0.0000341200000000, -0.0000341200000000, 0.0006120200000000 ] - [ 0.0000000000000000, -0.0000504700000000, 0.0009260000000000 ] - [ -0.0000341200000000, 0.0000341200000000, 0.0006120200000000 ] - [ 0.0000341200000000, 0.0000341200000000, 0.0006120200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042742200000000 ] - [ -0.0012442700000000, 0.0000000000000000, 0.0011223000000000 ] - [ 0.0012442700000000, 0.0000000000000000, 0.0011223000000000 ] - [ 0.0000000000000000, -0.0012442700000000, 0.0011223000000000 ] - [ -0.0002009900000000, -0.0002009900000000, 0.0001476800000000 ] - [ 0.0002009900000000, -0.0002009900000000, 0.0001476800000000 ] - [ 0.0000000000000000, 0.0012442700000000, 0.0011223000000000 ] - [ -0.0002009900000000, 0.0002009900000000, 0.0001476800000000 ] - [ 0.0002009900000000, 0.0002009900000000, 0.0001476800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0112647600000000 ] - [ 0.0006744400000000, 0.0000000000000000, 0.0004462000000000 ] - [ -0.0006744400000000, 0.0000000000000000, 0.0004462000000000 ] - [ 0.0000000000000000, 0.0006744400000000, 0.0004462000000000 ] - [ 0.0003882500000000, 0.0003882500000000, 0.0004016600000000 ] - [ -0.0003882500000000, 0.0003882500000000, 0.0004016600000000 ] - [ 0.0000000000000000, -0.0006744400000000, 0.0004462000000000 ] - [ 0.0003882500000000, -0.0003882500000000, 0.0004016600000000 ] - [ -0.0003882500000000, -0.0003882500000000, 0.0004016600000000 ] - [ 0.0000000000000000, 0.0165858100000000, 0.0080580700000000 ] - [ -0.0007182000000000, 0.0010328900000000, -0.0004530300000000 ] - [ 0.0007182000000000, 0.0010328900000000, -0.0004530300000000 ] - [ 0.0000000000000000, -0.0165858100000000, 0.0080580700000000 ] - [ -0.0007182000000000, -0.0010328900000000, -0.0004530300000000 ] - [ 0.0007182000000000, -0.0010328900000000, -0.0004530300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004828600000000 ] - [ -0.0001833100000000, 0.0000000000000000, -0.0002904400000000 ] - [ 0.0001833100000000, 0.0000000000000000, -0.0002904400000000 ] - [ 0.0000000000000000, -0.0010947600000000, 0.0011159800000000 ] - [ 0.0001546600000000, -0.0001877100000000, 0.0004190600000000 ] - [ -0.0001546600000000, -0.0001877100000000, 0.0004190600000000 ] - [ 0.0000000000000000, 0.0010947600000000, 0.0011159800000000 ] - [ 0.0001546600000000, 0.0001877100000000, 0.0004190600000000 ] - [ -0.0001546600000000, 0.0001877100000000, 0.0004190600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004233500000000 ] - [ 0.0000435900000000, 0.0000000000000000, 0.0003068200000000 ] - [ -0.0000435900000000, 0.0000000000000000, 0.0003068200000000 ] - [ 0.0165858100000000, 0.0000000000000000, 0.0080580700000000 ] - [ -0.0165858100000000, 0.0000000000000000, 0.0080580700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004828600000000 ] - [ 0.0010328900000000, -0.0007182000000000, -0.0004530300000000 ] - [ -0.0010328900000000, -0.0007182000000000, -0.0004530300000000 ] - [ 0.0000000000000000, -0.0001833100000000, -0.0002904400000000 ] - [ 0.0010328900000000, 0.0007182000000000, -0.0004530300000000 ] - [ -0.0010328900000000, 0.0007182000000000, -0.0004530300000000 ] - [ 0.0000000000000000, 0.0001833100000000, -0.0002904400000000 ] - [ -0.0010947600000000, 0.0000000000000000, 0.0011159800000000 ] - [ 0.0010947600000000, 0.0000000000000000, 0.0011159800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004233500000000 ] - [ -0.0001877100000000, 0.0001546600000000, 0.0004190600000000 ] - [ 0.0001877100000000, 0.0001546600000000, 0.0004190600000000 ] - [ 0.0000000000000000, 0.0000435900000000, 0.0003068200000000 ] - [ -0.0001877100000000, -0.0001546600000000, 0.0004190600000000 ] - [ 0.0001877100000000, -0.0001546600000000, 0.0004190600000000 ] - [ 0.0000000000000000, -0.0000435900000000, 0.0003068200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1061967600000000 ] - [ 0.0061404300000000, 0.0000000000000000, 0.0023306300000000 ] - [ -0.0061404300000000, 0.0000000000000000, 0.0023306300000000 ] - [ 0.0000000000000000, 0.0061404300000000, 0.0023306300000000 ] - [ 0.0008235700000000, 0.0008235700000000, 0.0011507100000000 ] - [ -0.0008235700000000, 0.0008235700000000, 0.0011507100000000 ] - [ 0.0000000000000000, -0.0061404300000000, 0.0023306300000000 ] - [ 0.0008235700000000, -0.0008235700000000, 0.0011507100000000 ] - [ -0.0008235700000000, -0.0008235700000000, 0.0011507100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062716200000000 ] - [ -0.0009385000000000, 0.0000000000000000, -0.0017376900000000 ] - [ 0.0009385000000000, 0.0000000000000000, -0.0017376900000000 ] - [ 0.0000000000000000, -0.0009385000000000, -0.0017376900000000 ] - [ -0.0002661900000000, -0.0002661900000000, -0.0012229500000000 ] - [ 0.0002661900000000, -0.0002661900000000, -0.0012229500000000 ] - [ 0.0000000000000000, 0.0009385000000000, -0.0017376900000000 ] - [ -0.0002661900000000, 0.0002661900000000, -0.0012229500000000 ] - [ 0.0002661900000000, 0.0002661900000000, -0.0012229500000000 ] - [ -0.0003968700000000, -0.0003968700000000, -0.0012893800000000 ] - [ 0.0003968700000000, -0.0003968700000000, -0.0012893800000000 ] - [ 0.0000000000000000, -0.0001725600000000, -0.0005340500000000 ] - [ -0.0003968700000000, 0.0003968700000000, -0.0012893800000000 ] - [ 0.0003968700000000, 0.0003968700000000, -0.0012893800000000 ] - [ 0.0000000000000000, 0.0001725600000000, -0.0005340500000000 ] - [ -0.0001725600000000, 0.0000000000000000, -0.0005340500000000 ] - [ 0.0001725600000000, 0.0000000000000000, -0.0005340500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003185100000000 ] - [ 0.0005387600000000, 0.0005387600000000, 0.0018685200000000 ] - [ -0.0005387600000000, 0.0005387600000000, 0.0018685200000000 ] - [ 0.0000000000000000, 0.0000262300000000, 0.0005205900000000 ] - [ 0.0005387600000000, -0.0005387600000000, 0.0018685200000000 ] - [ -0.0005387600000000, -0.0005387600000000, 0.0018685200000000 ] - [ 0.0000000000000000, -0.0000262300000000, 0.0005205900000000 ] - [ 0.0000262300000000, 0.0000000000000000, 0.0005205900000000 ] - [ -0.0000262300000000, 0.0000000000000000, 0.0005205900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003325600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1672817700000000 ] - [ 0.0001360700000000, 0.0000000000000000, 0.0022034800000000 ] - [ -0.0001360700000000, 0.0000000000000000, 0.0022034800000000 ] - [ 0.0000000000000000, 0.0001360700000000, 0.0022034800000000 ] - [ -0.0001366500000000, -0.0001366500000000, 0.0010711100000000 ] - [ 0.0001366500000000, -0.0001366500000000, 0.0010711100000000 ] - [ 0.0000000000000000, -0.0001360700000000, 0.0022034800000000 ] - [ -0.0001366500000000, 0.0001366500000000, 0.0010711100000000 ] - [ 0.0001366500000000, 0.0001366500000000, 0.0010711100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016673100000000 ] - [ -0.0000480600000000, 0.0000000000000000, -0.0009529600000000 ] - [ 0.0000480600000000, 0.0000000000000000, -0.0009529600000000 ] - [ 0.0000000000000000, -0.0000480600000000, -0.0009529600000000 ] - [ 0.0000348100000000, 0.0000348100000000, -0.0006405800000000 ] - [ -0.0000348100000000, 0.0000348100000000, -0.0006405800000000 ] - [ 0.0000000000000000, 0.0000480600000000, -0.0009529600000000 ] - [ 0.0000348100000000, -0.0000348100000000, -0.0006405800000000 ] - [ -0.0000348100000000, -0.0000348100000000, -0.0006405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042715400000000 ] - [ 0.0012467600000000, 0.0000000000000000, -0.0010906900000000 ] - [ -0.0012467600000000, 0.0000000000000000, -0.0010906900000000 ] - [ 0.0000000000000000, 0.0012467600000000, -0.0010906900000000 ] - [ 0.0002010100000000, 0.0002010100000000, -0.0001142400000000 ] - [ -0.0002010100000000, 0.0002010100000000, -0.0001142400000000 ] - [ 0.0000000000000000, -0.0012467600000000, -0.0010906900000000 ] - [ 0.0002010100000000, -0.0002010100000000, -0.0001142400000000 ] - [ -0.0002010100000000, -0.0002010100000000, -0.0001142400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0109760800000000 ] - [ -0.0006722900000000, 0.0000000000000000, -0.0004241200000000 ] - [ 0.0006722900000000, 0.0000000000000000, -0.0004241200000000 ] - [ 0.0000000000000000, -0.0006722900000000, -0.0004241200000000 ] - [ -0.0003878800000000, -0.0003878800000000, -0.0003756500000000 ] - [ 0.0003878800000000, -0.0003878800000000, -0.0003756500000000 ] - [ 0.0000000000000000, 0.0006722900000000, -0.0004241200000000 ] - [ -0.0003878800000000, 0.0003878800000000, -0.0003756500000000 ] - [ 0.0003878800000000, 0.0003878800000000, -0.0003756500000000 ] - [ 0.0000000000000000, -0.0167702600000000, -0.0081351000000000 ] - [ 0.0007179600000000, -0.0010332400000000, 0.0004556900000000 ] - [ -0.0007179600000000, -0.0010332400000000, 0.0004556900000000 ] - [ 0.0000000000000000, 0.0167702600000000, -0.0081351000000000 ] - [ 0.0007179600000000, 0.0010332400000000, 0.0004556900000000 ] - [ -0.0007179600000000, 0.0010332400000000, 0.0004556900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004862300000000 ] - [ 0.0001828800000000, 0.0000000000000000, 0.0002911900000000 ] - [ -0.0001828800000000, 0.0000000000000000, 0.0002911900000000 ] - [ 0.0000000000000000, 0.0010818500000000, -0.0011104100000000 ] - [ -0.0001533100000000, 0.0001858300000000, -0.0004187200000000 ] - [ 0.0001533100000000, 0.0001858300000000, -0.0004187200000000 ] - [ 0.0000000000000000, -0.0010818500000000, -0.0011104100000000 ] - [ -0.0001533100000000, -0.0001858300000000, -0.0004187200000000 ] - [ 0.0001533100000000, -0.0001858300000000, -0.0004187200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004232000000000 ] - [ -0.0000432200000000, 0.0000000000000000, -0.0003061900000000 ] - [ 0.0000432200000000, 0.0000000000000000, -0.0003061900000000 ] - [ -0.0167702600000000, 0.0000000000000000, -0.0081351000000000 ] - [ 0.0167702600000000, 0.0000000000000000, -0.0081351000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004862300000000 ] - [ -0.0010332400000000, 0.0007179600000000, 0.0004556900000000 ] - [ 0.0010332400000000, 0.0007179600000000, 0.0004556900000000 ] - [ 0.0000000000000000, 0.0001828800000000, 0.0002911900000000 ] - [ -0.0010332400000000, -0.0007179600000000, 0.0004556900000000 ] - [ 0.0010332400000000, -0.0007179600000000, 0.0004556900000000 ] - [ 0.0000000000000000, -0.0001828800000000, 0.0002911900000000 ] - [ 0.0010818500000000, 0.0000000000000000, -0.0011104100000000 ] - [ -0.0010818500000000, 0.0000000000000000, -0.0011104100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004232000000000 ] - [ 0.0001858300000000, -0.0001533100000000, -0.0004187200000000 ] - [ -0.0001858300000000, -0.0001533100000000, -0.0004187200000000 ] - [ 0.0000000000000000, -0.0000432200000000, -0.0003061900000000 ] - [ 0.0001858300000000, 0.0001533100000000, -0.0004187200000000 ] - [ -0.0001858300000000, 0.0001533100000000, -0.0004187200000000 ] - [ 0.0000000000000000, 0.0000432200000000, -0.0003061900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1144519400000000 ] - [ -0.0061395900000000, 0.0000000000000000, -0.0023444800000000 ] - [ 0.0061395900000000, 0.0000000000000000, -0.0023444800000000 ] - [ 0.0000000000000000, -0.0061395900000000, -0.0023444800000000 ] - [ -0.0008217100000000, -0.0008217100000000, -0.0011514200000000 ] - [ 0.0008217100000000, -0.0008217100000000, -0.0011514200000000 ] - [ 0.0000000000000000, 0.0061395900000000, -0.0023444800000000 ] - [ -0.0008217100000000, 0.0008217100000000, -0.0011514200000000 ] - [ 0.0008217100000000, 0.0008217100000000, -0.0011514200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062405200000000 ] - [ 0.0009288100000000, 0.0000000000000000, 0.0017409600000000 ] - [ -0.0009288100000000, 0.0000000000000000, 0.0017409600000000 ] - [ 0.0000000000000000, 0.0009288100000000, 0.0017409600000000 ] - [ 0.0002641800000000, 0.0002641800000000, 0.0012259500000000 ] - [ -0.0002641800000000, 0.0002641800000000, 0.0012259500000000 ] - [ 0.0000000000000000, -0.0009288100000000, 0.0017409600000000 ] - [ 0.0002641800000000, -0.0002641800000000, 0.0012259500000000 ] - [ -0.0002641800000000, -0.0002641800000000, 0.0012259500000000 ] - [ 0.0003986000000000, 0.0003986000000000, 0.0012893600000000 ] - [ -0.0003986000000000, 0.0003986000000000, 0.0012893600000000 ] - [ 0.0000000000000000, 0.0001730700000000, 0.0005342400000000 ] - [ 0.0003986000000000, -0.0003986000000000, 0.0012893600000000 ] - [ -0.0003986000000000, -0.0003986000000000, 0.0012893600000000 ] - [ 0.0000000000000000, -0.0001730700000000, 0.0005342400000000 ] - [ 0.0001730700000000, 0.0000000000000000, 0.0005342400000000 ] - [ -0.0001730700000000, 0.0000000000000000, 0.0005342400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003191400000000 ] - [ -0.0005765500000000, -0.0005765500000000, -0.0018339300000000 ] - [ 0.0005765500000000, -0.0005765500000000, -0.0018339300000000 ] - [ 0.0000000000000000, -0.0000272300000000, -0.0005178100000000 ] - [ -0.0005765500000000, 0.0005765500000000, -0.0018339300000000 ] - [ 0.0005765500000000, 0.0005765500000000, -0.0018339300000000 ] - [ 0.0000000000000000, 0.0000272300000000, -0.0005178100000000 ] - [ -0.0000272300000000, 0.0000000000000000, -0.0005178100000000 ] - [ 0.0000272300000000, 0.0000000000000000, -0.0005178100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003312400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0041216000000000, -0.0000338200000000, -0.0000386000000000 ] - [ 0.0008230500000000, 0.0002210000000000, 0.0007079300000000 ] - [ 0.0008221700000000, -0.0002198200000000, -0.0007280200000000 ] - [ -0.0002523600000000, 0.0000000000000000, -0.0000115200000000 ] - [ 0.0001235300000000, 0.0000000000000000, 0.0001712600000000 ] - [ 0.0001244200000000, 0.0000000000000000, -0.0001946000000000 ] - [ -0.0041216000000000, 0.0000338200000000, -0.0000386000000000 ] - [ 0.0008230500000000, -0.0002210000000000, 0.0007079300000000 ] - [ 0.0008221700000000, 0.0002198200000000, -0.0007280200000000 ] - [ -0.0002469500000000, 0.0000002900000000, -0.0000107000000000 ] - [ 0.0001278500000000, 0.0000642900000000, -0.0001664400000000 ] - [ 0.0001287200000000, -0.0000638100000000, 0.0001415200000000 ] - [ -0.0001376800000000, 0.0000000000000000, -0.0000116900000000 ] - [ 0.0000656300000000, 0.0000000000000000, -0.0000555800000000 ] - [ 0.0000658500000000, 0.0000000000000000, 0.0000312400000000 ] - [ -0.0002469500000000, -0.0000002900000000, -0.0000107000000000 ] - [ 0.0001278500000000, -0.0000642900000000, -0.0001664400000000 ] - [ 0.0001287200000000, 0.0000638100000000, 0.0001415200000000 ] - [ -0.0041216000000000, -0.0000338200000000, 0.0000386000000000 ] - [ 0.0008230500000000, 0.0002210000000000, -0.0007079300000000 ] - [ 0.0008221700000000, -0.0002198200000000, 0.0007280200000000 ] - [ -0.0002523600000000, 0.0000000000000000, 0.0000115200000000 ] - [ 0.0001235300000000, 0.0000000000000000, -0.0001712600000000 ] - [ 0.0001244200000000, 0.0000000000000000, 0.0001946000000000 ] - [ -0.0041216000000000, 0.0000338200000000, 0.0000386000000000 ] - [ 0.0008230500000000, -0.0002210000000000, -0.0007079300000000 ] - [ 0.0008221700000000, 0.0002198200000000, 0.0007280200000000 ] - [ -0.0002469500000000, 0.0000002900000000, 0.0000107000000000 ] - [ 0.0001278500000000, 0.0000642900000000, 0.0001664400000000 ] - [ 0.0001287200000000, -0.0000638100000000, -0.0001415200000000 ] - [ -0.0001376800000000, 0.0000000000000000, 0.0000116900000000 ] - [ 0.0000656300000000, 0.0000000000000000, 0.0000555800000000 ] - [ 0.0000658500000000, 0.0000000000000000, -0.0000312400000000 ] - [ -0.0002469500000000, -0.0000002900000000, 0.0000107000000000 ] - [ 0.0001278500000000, -0.0000642900000000, 0.0001664400000000 ] - [ 0.0001287200000000, 0.0000638100000000, -0.0001415200000000 ] - [ -0.0374054700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013174800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013113800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009418500000000, -0.0000034600000000, 0.0000000000000000 ] - [ 0.0006647400000000, 0.0009241000000000, 0.0000000000000000 ] - [ 0.0006625500000000, -0.0009183000000000, 0.0000000000000000 ] - [ -0.0009418500000000, 0.0000034600000000, 0.0000000000000000 ] - [ 0.0006647400000000, -0.0009241000000000, 0.0000000000000000 ] - [ 0.0006625500000000, 0.0009183000000000, 0.0000000000000000 ] - [ -0.0001283700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000632400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000636400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000706000000000, -0.0000001600000000, 0.0000000000000000 ] - [ 0.0000333800000000, 0.0000541100000000, 0.0000000000000000 ] - [ 0.0000338600000000, -0.0000535700000000, 0.0000000000000000 ] - [ -0.0000706000000000, 0.0000001600000000, 0.0000000000000000 ] - [ 0.0000333800000000, -0.0000541100000000, 0.0000000000000000 ] - [ 0.0000338600000000, 0.0000535700000000, 0.0000000000000000 ] - [ 0.0082980100000000, -0.0097758800000000, 0.0000000000000000 ] - [ 0.0084073800000000, 0.0099630100000000, 0.0000000000000000 ] - [ 0.0014334400000000, 0.0000006800000000, 0.0000000000000000 ] - [ -0.0003475300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003508400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007190700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0082980100000000, 0.0097758800000000, 0.0000000000000000 ] - [ 0.0084073800000000, -0.0099630100000000, 0.0000000000000000 ] - [ 0.0014334400000000, -0.0000006800000000, 0.0000000000000000 ] - [ -0.0001277200000000, -0.0000292600000000, 0.0000000000000000 ] - [ -0.0001293600000000, 0.0000294200000000, 0.0000000000000000 ] - [ 0.0002549400000000, 0.0000000800000000, 0.0000000000000000 ] - [ -0.0000747100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000754500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001470400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001277200000000, 0.0000292600000000, 0.0000000000000000 ] - [ -0.0001293600000000, -0.0000294200000000, 0.0000000000000000 ] - [ 0.0002549400000000, -0.0000000800000000, 0.0000000000000000 ] - [ 0.0142865500000000, -0.0001473500000000, 0.0000000000000000 ] - [ -0.0050055900000000, -0.0010546100000000, 0.0000000000000000 ] - [ -0.0049935200000000, 0.0010479400000000, 0.0000000000000000 ] - [ 0.0010112800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005001700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005026500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0142865500000000, 0.0001473500000000, 0.0000000000000000 ] - [ -0.0050055900000000, 0.0010546100000000, 0.0000000000000000 ] - [ -0.0049935200000000, -0.0010479400000000, 0.0000000000000000 ] - [ 0.0003955800000000, -0.0000001100000000, 0.0000000000000000 ] - [ -0.0001985500000000, -0.0000916400000000, 0.0000000000000000 ] - [ -0.0002004000000000, 0.0000908300000000, 0.0000000000000000 ] - [ 0.0002194100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001111100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001125900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003955800000000, 0.0000001100000000, 0.0000000000000000 ] - [ -0.0001985500000000, 0.0000916400000000, 0.0000000000000000 ] - [ -0.0002004000000000, -0.0000908300000000, 0.0000000000000000 ] - [ 0.0000601100000000, 0.0000000000000000, -0.0013159600000000 ] - [ 0.0000659300000000, 0.0000000000000000, 0.0013185300000000 ] - [ -0.0005961500000000, 0.0000000000000000, 0.0000011400000000 ] - [ 0.0001672800000000, 0.0001989800000000, -0.0002827300000000 ] - [ 0.0001708700000000, -0.0001981100000000, 0.0002826500000000 ] - [ -0.0003433600000000, -0.0000004700000000, 0.0000006600000000 ] - [ 0.0001672800000000, -0.0001989800000000, -0.0002827300000000 ] - [ 0.0001708700000000, 0.0001981100000000, 0.0002826500000000 ] - [ -0.0003433600000000, 0.0000004700000000, 0.0000006600000000 ] - [ 0.0000601100000000, 0.0000000000000000, 0.0013159600000000 ] - [ 0.0000659300000000, 0.0000000000000000, -0.0013185300000000 ] - [ -0.0005961500000000, 0.0000000000000000, -0.0000011400000000 ] - [ 0.0001672800000000, 0.0001989800000000, 0.0002827300000000 ] - [ 0.0001708700000000, -0.0001981100000000, -0.0002826500000000 ] - [ -0.0003433600000000, -0.0000004700000000, -0.0000006600000000 ] - [ 0.0001672800000000, -0.0001989800000000, 0.0002827300000000 ] - [ 0.0001708700000000, 0.0001981100000000, -0.0002826500000000 ] - [ -0.0003433600000000, 0.0000004700000000, -0.0000006600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0128351100000000, 0.0167807600000000 ] - [ 0.0011940900000000, -0.0004437800000000, 0.0010207800000000 ] - [ -0.0011940900000000, -0.0004437800000000, 0.0010207800000000 ] - [ 0.0000000000000000, 0.0019975800000000, -0.0000104400000000 ] - [ 0.0000004900000000, 0.0008320700000000, -0.0000115500000000 ] - [ -0.0000004900000000, 0.0008320700000000, -0.0000115500000000 ] - [ 0.0000000000000000, 0.0127198000000000, -0.0165725600000000 ] - [ -0.0011931800000000, -0.0004400200000000, -0.0010424700000000 ] - [ 0.0011931800000000, -0.0004400200000000, -0.0010424700000000 ] - [ 0.0000000000000000, -0.0003553300000000, -0.0011026200000000 ] - [ 0.0000969200000000, -0.0002267700000000, -0.0002003500000000 ] - [ -0.0000969200000000, -0.0002267700000000, -0.0002003500000000 ] - [ 0.0000000000000000, 0.0006518600000000, -0.0000128600000000 ] - [ 0.0000002700000000, 0.0004554000000000, -0.0000125500000000 ] - [ -0.0000002700000000, 0.0004554000000000, -0.0000125500000000 ] - [ 0.0000000000000000, -0.0003526700000000, 0.0010767600000000 ] - [ -0.0000974100000000, -0.0002251500000000, 0.0001761000000000 ] - [ 0.0000974100000000, -0.0002251500000000, 0.0001761000000000 ] - [ 0.0000000000000000, 0.0128351100000000, -0.0167807600000000 ] - [ 0.0011940900000000, -0.0004437800000000, -0.0010207800000000 ] - [ -0.0011940900000000, -0.0004437800000000, -0.0010207800000000 ] - [ 0.0000000000000000, 0.0019975800000000, 0.0000104400000000 ] - [ 0.0000004900000000, 0.0008320700000000, 0.0000115500000000 ] - [ -0.0000004900000000, 0.0008320700000000, 0.0000115500000000 ] - [ 0.0000000000000000, 0.0127198000000000, 0.0165725600000000 ] - [ -0.0011931800000000, -0.0004400200000000, 0.0010424700000000 ] - [ 0.0011931800000000, -0.0004400200000000, 0.0010424700000000 ] - [ 0.0000000000000000, -0.0003553300000000, 0.0011026200000000 ] - [ 0.0000969200000000, -0.0002267700000000, 0.0002003500000000 ] - [ -0.0000969200000000, -0.0002267700000000, 0.0002003500000000 ] - [ 0.0000000000000000, 0.0006518600000000, 0.0000128600000000 ] - [ 0.0000002700000000, 0.0004554000000000, 0.0000125500000000 ] - [ -0.0000002700000000, 0.0004554000000000, 0.0000125500000000 ] - [ 0.0000000000000000, -0.0003526700000000, -0.0010767600000000 ] - [ -0.0000974100000000, -0.0002251500000000, -0.0001761000000000 ] - [ 0.0000974100000000, -0.0002251500000000, -0.0001761000000000 ] - [ 0.0000000000000000, -0.2037568500000000, 0.0000000000000000 ] - [ -0.0000024200000000, -0.0032157000000000, 0.0000000000000000 ] - [ 0.0000024200000000, -0.0032157000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0058510300000000, 0.0000000000000000 ] - [ 0.0009228200000000, 0.0018919600000000, 0.0000000000000000 ] - [ -0.0009228200000000, 0.0018919600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0058282400000000, 0.0000000000000000 ] - [ -0.0009198200000000, 0.0018903500000000, 0.0000000000000000 ] - [ 0.0009198200000000, 0.0018903500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010569900000000, 0.0000000000000000 ] - [ -0.0000001400000000, -0.0004931900000000, 0.0000000000000000 ] - [ 0.0000001400000000, -0.0004931900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005220200000000, 0.0000000000000000 ] - [ 0.0000540300000000, 0.0002451700000000, 0.0000000000000000 ] - [ -0.0000540300000000, 0.0002451700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005231400000000, 0.0000000000000000 ] - [ -0.0000538800000000, 0.0002464000000000, 0.0000000000000000 ] - [ 0.0000538800000000, 0.0002464000000000, 0.0000000000000000 ] - [ -0.0163189200000000, 0.0083933900000000, 0.0000000000000000 ] - [ 0.0163189200000000, 0.0083933900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003510100000000, 0.0000000000000000 ] - [ -0.0000021000000000, 0.0014361400000000, 0.0000000000000000 ] - [ 0.0000021000000000, 0.0014361400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007216500000000, 0.0000000000000000 ] - [ 0.0161299100000000, 0.0083099000000000, 0.0000000000000000 ] - [ -0.0161299100000000, 0.0083099000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003488500000000, 0.0000000000000000 ] - [ -0.0002793500000000, -0.0001295100000000, 0.0000000000000000 ] - [ 0.0002793500000000, -0.0001295100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000757700000000, 0.0000000000000000 ] - [ -0.0000002600000000, 0.0002570100000000, 0.0000000000000000 ] - [ 0.0000002600000000, 0.0002570100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001490500000000, 0.0000000000000000 ] - [ 0.0002788600000000, -0.0001286300000000, 0.0000000000000000 ] - [ -0.0002788600000000, -0.0001286300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000753300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0563732000000000, 0.0000000000000000 ] - [ -0.0070884900000000, 0.0019391900000000, 0.0000000000000000 ] - [ 0.0070884900000000, 0.0019391900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0086496900000000, 0.0000000000000000 ] - [ -0.0000018700000000, -0.0033282100000000, 0.0000000000000000 ] - [ 0.0000018700000000, -0.0033282100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0506098300000000, 0.0000000000000000 ] - [ 0.0070810600000000, 0.0019218900000000, 0.0000000000000000 ] - [ -0.0070810600000000, 0.0019218900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006037500000000, 0.0000000000000000 ] - [ -0.0002488800000000, 0.0003562100000000, 0.0000000000000000 ] - [ 0.0002488800000000, 0.0003562100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012096900000000, 0.0000000000000000 ] - [ -0.0000004400000000, -0.0007120300000000, 0.0000000000000000 ] - [ 0.0000004400000000, -0.0007120300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006007600000000, 0.0000000000000000 ] - [ 0.0002490800000000, 0.0003539800000000, 0.0000000000000000 ] - [ -0.0002490800000000, 0.0003539800000000, 0.0000000000000000 ] - [ -0.0000040400000000, 0.0024864800000000, -0.0000079700000000 ] - [ 0.0000040400000000, 0.0024864800000000, -0.0000079700000000 ] - [ 0.0000000000000000, 0.0007058900000000, -0.0000001700000000 ] - [ 0.0007651500000000, -0.0011831100000000, 0.0009996200000000 ] - [ -0.0007651500000000, -0.0011831100000000, 0.0009996200000000 ] - [ 0.0000000000000000, -0.0003534000000000, 0.0002543600000000 ] - [ -0.0007629600000000, -0.0011840700000000, -0.0009971500000000 ] - [ 0.0007629600000000, -0.0011840700000000, -0.0009971500000000 ] - [ 0.0000000000000000, -0.0003545300000000, -0.0002537900000000 ] - [ -0.0000040400000000, 0.0024864800000000, 0.0000079700000000 ] - [ 0.0000040400000000, 0.0024864800000000, 0.0000079700000000 ] - [ 0.0000000000000000, 0.0007058900000000, 0.0000001700000000 ] - [ 0.0007651500000000, -0.0011831100000000, -0.0009996200000000 ] - [ -0.0007651500000000, -0.0011831100000000, -0.0009996200000000 ] - [ 0.0000000000000000, -0.0003534000000000, -0.0002543600000000 ] - [ -0.0007629600000000, -0.0011840700000000, 0.0009971500000000 ] - [ 0.0007629600000000, -0.0011840700000000, 0.0009971500000000 ] - [ 0.0000000000000000, -0.0003545300000000, 0.0002537900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0136833600000000, 0.0081397700000000 ] - [ 0.0002346600000000, 0.0001275000000000, -0.0004678300000000 ] - [ -0.0002346600000000, 0.0001275000000000, -0.0004678300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004963900000000 ] - [ 0.0000967300000000, 0.0000000000000000, -0.0003023100000000 ] - [ -0.0000967300000000, 0.0000000000000000, -0.0003023100000000 ] - [ 0.0000000000000000, -0.0136833600000000, 0.0081397700000000 ] - [ 0.0002346600000000, -0.0001275000000000, -0.0004678300000000 ] - [ -0.0002346600000000, -0.0001275000000000, -0.0004678300000000 ] - [ 0.0000000000000000, -0.0001491400000000, 0.0010992600000000 ] - [ -0.0001804500000000, -0.0001065600000000, 0.0004062100000000 ] - [ 0.0001804500000000, -0.0001065600000000, 0.0004062100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004104400000000 ] - [ -0.0001149400000000, 0.0000000000000000, 0.0002939300000000 ] - [ 0.0001149400000000, 0.0000000000000000, 0.0002939300000000 ] - [ 0.0000000000000000, 0.0001491400000000, 0.0010992600000000 ] - [ -0.0001804500000000, 0.0001065600000000, 0.0004062100000000 ] - [ 0.0001804500000000, 0.0001065600000000, 0.0004062100000000 ] - [ 0.0000000000000000, -0.0134610400000000, 0.0080579400000000 ] - [ -0.0002364700000000, -0.0001272600000000, -0.0004384800000000 ] - [ 0.0002364700000000, -0.0001272600000000, -0.0004384800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004708900000000 ] - [ -0.0000962000000000, 0.0000000000000000, -0.0002761300000000 ] - [ 0.0000962000000000, 0.0000000000000000, -0.0002761300000000 ] - [ 0.0000000000000000, 0.0134610400000000, 0.0080579400000000 ] - [ -0.0002364700000000, 0.0001272600000000, -0.0004384800000000 ] - [ 0.0002364700000000, 0.0001272600000000, -0.0004384800000000 ] - [ 0.0000000000000000, 0.0001499500000000, 0.0011254300000000 ] - [ 0.0001814000000000, 0.0001072400000000, 0.0004302100000000 ] - [ -0.0001814000000000, 0.0001072400000000, 0.0004302100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004347500000000 ] - [ 0.0001151300000000, 0.0000000000000000, 0.0003174300000000 ] - [ -0.0001151300000000, 0.0000000000000000, 0.0003174300000000 ] - [ 0.0000000000000000, -0.0001499500000000, 0.0011254300000000 ] - [ 0.0001814000000000, -0.0001072400000000, 0.0004302100000000 ] - [ -0.0001814000000000, -0.0001072400000000, 0.0004302100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0442150900000000 ] - [ -0.0000014500000000, 0.0000000000000000, -0.0004413300000000 ] - [ 0.0000014500000000, 0.0000000000000000, -0.0004413300000000 ] - [ 0.0000000000000000, -0.0000023400000000, -0.0013971000000000 ] - [ -0.0000013100000000, -0.0000019900000000, -0.0002486100000000 ] - [ 0.0000013100000000, -0.0000019900000000, -0.0002486100000000 ] - [ 0.0000000000000000, 0.0000023400000000, -0.0013971000000000 ] - [ -0.0000013100000000, 0.0000019900000000, -0.0002486100000000 ] - [ 0.0000013100000000, 0.0000019900000000, -0.0002486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006230300000000 ] - [ 0.0000002300000000, 0.0000000000000000, 0.0003070100000000 ] - [ -0.0000002300000000, 0.0000000000000000, 0.0003070100000000 ] - [ 0.0000000000000000, 0.0000006300000000, 0.0004203200000000 ] - [ 0.0000000500000000, 0.0000003200000000, 0.0002385300000000 ] - [ -0.0000000500000000, 0.0000003200000000, 0.0002385300000000 ] - [ 0.0000000000000000, -0.0000006300000000, 0.0004203200000000 ] - [ 0.0000000500000000, -0.0000003200000000, 0.0002385300000000 ] - [ -0.0000000500000000, -0.0000003200000000, 0.0002385300000000 ] - [ 0.0000245900000000, -0.0000223100000000, -0.0029130300000000 ] - [ -0.0000245900000000, -0.0000223100000000, -0.0029130300000000 ] - [ 0.0000000000000000, -0.0000002000000000, -0.0002948600000000 ] - [ -0.0000005200000000, 0.0000000000000000, -0.0002949100000000 ] - [ 0.0000005200000000, 0.0000000000000000, -0.0002949100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001848000000000 ] - [ 0.0000245900000000, 0.0000223100000000, -0.0029130300000000 ] - [ -0.0000245900000000, 0.0000223100000000, -0.0029130300000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0002948600000000 ] - [ -0.0000005300000000, 0.0000001800000000, 0.0004497600000000 ] - [ 0.0000005300000000, 0.0000001800000000, 0.0004497600000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0002563100000000 ] - [ -0.0000003000000000, 0.0000000000000000, 0.0002562700000000 ] - [ 0.0000003000000000, 0.0000000000000000, 0.0002562700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001889500000000 ] - [ -0.0000005300000000, -0.0000001800000000, 0.0004497600000000 ] - [ 0.0000005300000000, -0.0000001800000000, 0.0004497600000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0002563100000000 ] - [ 0.0000000000000000, -0.0001278300000000, 0.0152568200000000 ] - [ 0.0000096600000000, -0.0000002800000000, 0.0012833500000000 ] - [ -0.0000096600000000, -0.0000002800000000, 0.0012833500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014173600000000 ] - [ -0.0000004500000000, 0.0000000000000000, 0.0007393400000000 ] - [ 0.0000004500000000, 0.0000000000000000, 0.0007393400000000 ] - [ 0.0000000000000000, 0.0001278300000000, 0.0152568200000000 ] - [ 0.0000096600000000, 0.0000002800000000, 0.0012833500000000 ] - [ -0.0000096600000000, 0.0000002800000000, 0.0012833500000000 ] - [ 0.0000000000000000, -0.0000007300000000, -0.0021339900000000 ] - [ -0.0000007400000000, -0.0000005200000000, -0.0010480200000000 ] - [ 0.0000007400000000, -0.0000005200000000, -0.0010480200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010608600000000 ] - [ -0.0000000800000000, 0.0000000000000000, -0.0007543100000000 ] - [ 0.0000000800000000, 0.0000000000000000, -0.0007543100000000 ] - [ 0.0000000000000000, 0.0000007300000000, -0.0021339900000000 ] - [ -0.0000007400000000, 0.0000005200000000, -0.0010480200000000 ] - [ 0.0000007400000000, 0.0000005200000000, -0.0010480200000000 ] - [ -0.0015006300000000, 0.0000000000000000, -0.0014851000000000 ] - [ 0.0015006300000000, 0.0000000000000000, -0.0014851000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000213300000000 ] - [ -0.0004901800000000, 0.0004921300000000, -0.0002699600000000 ] - [ 0.0004901800000000, 0.0004921300000000, -0.0002699600000000 ] - [ 0.0000000000000000, 0.0000581000000000, -0.0000082300000000 ] - [ -0.0004901800000000, -0.0004921300000000, -0.0002699600000000 ] - [ 0.0004901800000000, -0.0004921300000000, -0.0002699600000000 ] - [ 0.0000000000000000, -0.0000581000000000, -0.0000082300000000 ] - [ 0.0015063800000000, 0.0000000000000000, -0.0014851400000000 ] - [ -0.0015063800000000, 0.0000000000000000, -0.0014851400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000192300000000 ] - [ 0.0004920600000000, -0.0004930800000000, -0.0002685200000000 ] - [ -0.0004920600000000, -0.0004930800000000, -0.0002685200000000 ] - [ 0.0000000000000000, -0.0000580400000000, -0.0000065800000000 ] - [ 0.0004920600000000, 0.0004930800000000, -0.0002685200000000 ] - [ -0.0004920600000000, 0.0004930800000000, -0.0002685200000000 ] - [ 0.0000000000000000, 0.0000580400000000, -0.0000065800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0200214900000000, 0.0000000000000000, -0.0003844200000000 ] - [ -0.0070527300000000, 0.0000000000000000, -0.0061624300000000 ] - [ -0.0070303000000000, 0.0000000000000000, 0.0061225000000000 ] - [ 0.0013569700000000, 0.0000105300000000, -0.0000004900000000 ] - [ -0.0006818500000000, -0.0010922200000000, -0.0008380000000000 ] - [ -0.0006871500000000, 0.0010853300000000, 0.0008100200000000 ] - [ 0.0013569700000000, -0.0000105300000000, -0.0000004900000000 ] - [ -0.0006818500000000, 0.0010922200000000, -0.0008380000000000 ] - [ -0.0006871500000000, -0.0010853300000000, 0.0008100200000000 ] - [ 0.0010006900000000, 0.0000000000000000, -0.0000174100000000 ] - [ -0.0005192100000000, 0.0000000000000000, 0.0009213800000000 ] - [ -0.0005224100000000, 0.0000000000000000, -0.0009406900000000 ] - [ 0.0007158600000000, 0.0000000500000000, -0.0000123600000000 ] - [ -0.0003597600000000, -0.0001854000000000, 0.0002510400000000 ] - [ -0.0003620700000000, 0.0001839600000000, -0.0002732500000000 ] - [ 0.0007158600000000, -0.0000000500000000, -0.0000123600000000 ] - [ -0.0003597600000000, 0.0001854000000000, 0.0002510400000000 ] - [ -0.0003620700000000, -0.0001839600000000, -0.0002732500000000 ] - [ 0.0200214900000000, 0.0000000000000000, 0.0003844200000000 ] - [ -0.0070527300000000, 0.0000000000000000, 0.0061624300000000 ] - [ -0.0070303000000000, 0.0000000000000000, -0.0061225000000000 ] - [ 0.0013569700000000, 0.0000105300000000, 0.0000004900000000 ] - [ -0.0006818500000000, -0.0010922200000000, 0.0008380000000000 ] - [ -0.0006871500000000, 0.0010853300000000, -0.0008100200000000 ] - [ 0.0013569700000000, -0.0000105300000000, 0.0000004900000000 ] - [ -0.0006818500000000, 0.0010922200000000, 0.0008380000000000 ] - [ -0.0006871500000000, -0.0010853300000000, -0.0008100200000000 ] - [ 0.0010006900000000, 0.0000000000000000, 0.0000174100000000 ] - [ -0.0005192100000000, 0.0000000000000000, -0.0009213800000000 ] - [ -0.0005224100000000, 0.0000000000000000, 0.0009406900000000 ] - [ 0.0007158600000000, 0.0000000500000000, 0.0000123600000000 ] - [ -0.0003597600000000, -0.0001854000000000, -0.0002510400000000 ] - [ -0.0003620700000000, 0.0001839600000000, 0.0002732500000000 ] - [ 0.0007158600000000, -0.0000000500000000, 0.0000123600000000 ] - [ -0.0003597600000000, 0.0001854000000000, -0.0002510400000000 ] - [ -0.0003620700000000, -0.0001839600000000, 0.0002732500000000 ] - [ 0.0142898000000000, 0.0002053800000000, 0.0000000000000000 ] - [ -0.0050072400000000, 0.0070987200000000, 0.0000000000000000 ] - [ -0.0049916100000000, -0.0070702400000000, 0.0000000000000000 ] - [ 0.0142898000000000, -0.0002053800000000, 0.0000000000000000 ] - [ -0.0050072400000000, -0.0070987200000000, 0.0000000000000000 ] - [ -0.0049916100000000, 0.0070702400000000, 0.0000000000000000 ] - [ 0.0010116000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004976400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005030800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003977800000000, -0.0000011500000000, 0.0000000000000000 ] - [ -0.0001998400000000, 0.0002491100000000, 0.0000000000000000 ] - [ -0.0002010500000000, -0.0002476200000000, 0.0000000000000000 ] - [ 0.0003977800000000, 0.0000011500000000, 0.0000000000000000 ] - [ -0.0001998400000000, -0.0002491100000000, 0.0000000000000000 ] - [ -0.0002010500000000, 0.0002476200000000, 0.0000000000000000 ] - [ 0.0002217200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001114500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001121800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0505909500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0563850800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0086419400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019089900000000, 0.0010519200000000, 0.0000000000000000 ] - [ 0.0019454800000000, -0.0010489000000000, 0.0000000000000000 ] - [ -0.0033215400000000, -0.0000037700000000, 0.0000000000000000 ] - [ 0.0019089900000000, -0.0010519200000000, 0.0000000000000000 ] - [ 0.0019454800000000, 0.0010489000000000, 0.0000000000000000 ] - [ -0.0033215400000000, 0.0000037700000000, 0.0000000000000000 ] - [ 0.0005951800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006029600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012050400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003499500000000, 0.0000906400000000, 0.0000000000000000 ] - [ 0.0003536800000000, -0.0000907700000000, 0.0000000000000000 ] - [ -0.0007056700000000, -0.0000004600000000, 0.0000000000000000 ] - [ 0.0003499500000000, -0.0000906400000000, 0.0000000000000000 ] - [ 0.0003536800000000, 0.0000907700000000, 0.0000000000000000 ] - [ -0.0007056700000000, 0.0000004600000000, 0.0000000000000000 ] - [ -0.2036419700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0407434400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0405411300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0054122000000000, -0.0000481700000000, 0.0000000000000000 ] - [ 0.0027809300000000, 0.0058551200000000, 0.0000000000000000 ] - [ 0.0028014200000000, -0.0058185300000000, 0.0000000000000000 ] - [ -0.0054122000000000, 0.0000481700000000, 0.0000000000000000 ] - [ 0.0027809300000000, -0.0058551200000000, 0.0000000000000000 ] - [ 0.0028014200000000, 0.0058185300000000, 0.0000000000000000 ] - [ -0.0016983700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008448100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008520100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011034200000000, -0.0000008800000000, 0.0000000000000000 ] - [ 0.0005490600000000, 0.0003131000000000, 0.0000000000000000 ] - [ 0.0005534300000000, -0.0003105400000000, 0.0000000000000000 ] - [ -0.0011034200000000, 0.0000008800000000, 0.0000000000000000 ] - [ 0.0005490600000000, -0.0003131000000000, 0.0000000000000000 ] - [ 0.0005534300000000, 0.0003105400000000, 0.0000000000000000 ] - [ -0.0008179600000000, 0.0019156600000000, 0.0033439400000000 ] - [ -0.0008383400000000, -0.0019200900000000, -0.0033489500000000 ] - [ 0.0022374900000000, -0.0000028200000000, -0.0000039900000000 ] - [ -0.0008179600000000, -0.0019156600000000, 0.0033439400000000 ] - [ -0.0008383400000000, 0.0019200900000000, -0.0033489500000000 ] - [ 0.0022374900000000, 0.0000028200000000, -0.0000039900000000 ] - [ -0.0004230700000000, 0.0000000000000000, 0.0003130700000000 ] - [ -0.0004294900000000, 0.0000000000000000, -0.0003106400000000 ] - [ 0.0008521200000000, 0.0000000000000000, -0.0000010700000000 ] - [ -0.0008179600000000, 0.0019156600000000, -0.0033439400000000 ] - [ -0.0008383400000000, -0.0019200900000000, 0.0033489500000000 ] - [ 0.0022374900000000, -0.0000028200000000, 0.0000039900000000 ] - [ -0.0008179600000000, -0.0019156600000000, -0.0033439400000000 ] - [ -0.0008383400000000, 0.0019200900000000, 0.0033489500000000 ] - [ 0.0022374900000000, 0.0000028200000000, 0.0000039900000000 ] - [ -0.0004230700000000, 0.0000000000000000, -0.0003130700000000 ] - [ -0.0004294900000000, 0.0000000000000000, 0.0003106400000000 ] - [ 0.0008521200000000, 0.0000000000000000, 0.0000010700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1144999100000000 ] - [ -0.0012249400000000, 0.0000000000000000, 0.0023430900000000 ] - [ 0.0012249400000000, 0.0000000000000000, 0.0023430900000000 ] - [ 0.0000000000000000, -0.0012249400000000, 0.0023430900000000 ] - [ -0.0004325000000000, -0.0004325000000000, 0.0011464000000000 ] - [ 0.0004325000000000, -0.0004325000000000, 0.0011464000000000 ] - [ 0.0000000000000000, 0.0012249400000000, 0.0023430900000000 ] - [ -0.0004325000000000, 0.0004325000000000, 0.0011464000000000 ] - [ 0.0004325000000000, 0.0004325000000000, 0.0011464000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062726600000000 ] - [ 0.0007453900000000, 0.0000000000000000, -0.0017585200000000 ] - [ -0.0007453900000000, 0.0000000000000000, -0.0017585200000000 ] - [ 0.0000000000000000, 0.0007453900000000, -0.0017585200000000 ] - [ 0.0004902000000000, 0.0004902000000000, -0.0012411400000000 ] - [ -0.0004902000000000, 0.0004902000000000, -0.0012411400000000 ] - [ 0.0000000000000000, -0.0007453900000000, -0.0017585200000000 ] - [ 0.0004902000000000, -0.0004902000000000, -0.0012411400000000 ] - [ -0.0004902000000000, -0.0004902000000000, -0.0012411400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1061677400000000 ] - [ 0.0012288400000000, 0.0000000000000000, 0.0023437900000000 ] - [ -0.0012288400000000, 0.0000000000000000, 0.0023437900000000 ] - [ 0.0000000000000000, 0.0012288400000000, 0.0023437900000000 ] - [ 0.0004329400000000, 0.0004329400000000, 0.0011662100000000 ] - [ -0.0004329400000000, 0.0004329400000000, 0.0011662100000000 ] - [ 0.0000000000000000, -0.0012288400000000, 0.0023437900000000 ] - [ 0.0004329400000000, -0.0004329400000000, 0.0011662100000000 ] - [ -0.0004329400000000, -0.0004329400000000, 0.0011662100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062482100000000 ] - [ -0.0007490800000000, 0.0000000000000000, -0.0017299900000000 ] - [ 0.0007490800000000, 0.0000000000000000, -0.0017299900000000 ] - [ 0.0000000000000000, -0.0007490800000000, -0.0017299900000000 ] - [ -0.0004922800000000, -0.0004922800000000, -0.0012118500000000 ] - [ 0.0004922800000000, -0.0004922800000000, -0.0012118500000000 ] - [ 0.0000000000000000, 0.0007490800000000, -0.0017299900000000 ] - [ -0.0004922800000000, 0.0004922800000000, -0.0012118500000000 ] - [ 0.0004922800000000, 0.0004922800000000, -0.0012118500000000 ] - [ 0.0000000000000000, 0.0002447700000000, 0.0152637400000000 ] - [ 0.0000067100000000, -0.0000088100000000, 0.0012885200000000 ] - [ -0.0000067100000000, -0.0000088100000000, 0.0012885200000000 ] - [ 0.0000000000000000, -0.0002447700000000, 0.0152637400000000 ] - [ 0.0000067100000000, 0.0000088100000000, 0.0012885200000000 ] - [ -0.0000067100000000, 0.0000088100000000, 0.0012885200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014226500000000 ] - [ 0.0000013200000000, 0.0000000000000000, 0.0007421600000000 ] - [ -0.0000013200000000, 0.0000000000000000, 0.0007421600000000 ] - [ 0.0000000000000000, 0.0000016900000000, -0.0021387800000000 ] - [ -0.0000005600000000, 0.0000005900000000, -0.0010521400000000 ] - [ 0.0000005600000000, 0.0000005900000000, -0.0010521400000000 ] - [ 0.0000000000000000, -0.0000016900000000, -0.0021387800000000 ] - [ -0.0000005600000000, -0.0000005900000000, -0.0010521400000000 ] - [ 0.0000005600000000, -0.0000005900000000, -0.0010521400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010646600000000 ] - [ -0.0000001500000000, 0.0000000000000000, -0.0007573500000000 ] - [ 0.0000001500000000, 0.0000000000000000, -0.0007573500000000 ] - [ 0.0002447700000000, 0.0000000000000000, 0.0152637400000000 ] - [ -0.0002447700000000, 0.0000000000000000, 0.0152637400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014226500000000 ] - [ -0.0000088100000000, 0.0000067100000000, 0.0012885200000000 ] - [ 0.0000088100000000, 0.0000067100000000, 0.0012885200000000 ] - [ 0.0000000000000000, 0.0000013200000000, 0.0007421600000000 ] - [ -0.0000088100000000, -0.0000067100000000, 0.0012885200000000 ] - [ 0.0000088100000000, -0.0000067100000000, 0.0012885200000000 ] - [ 0.0000000000000000, -0.0000013200000000, 0.0007421600000000 ] - [ 0.0000016900000000, 0.0000000000000000, -0.0021387800000000 ] - [ -0.0000016900000000, 0.0000000000000000, -0.0021387800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010646600000000 ] - [ 0.0000005900000000, -0.0000005600000000, -0.0010521400000000 ] - [ -0.0000005900000000, -0.0000005600000000, -0.0010521400000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0007573500000000 ] - [ 0.0000005900000000, 0.0000005600000000, -0.0010521400000000 ] - [ -0.0000005900000000, 0.0000005600000000, -0.0010521400000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0007573500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2987553500000000 ] - [ -0.0000358400000000, 0.0000000000000000, -0.0060984500000000 ] - [ 0.0000358400000000, 0.0000000000000000, -0.0060984500000000 ] - [ 0.0000000000000000, -0.0000358400000000, -0.0060984500000000 ] - [ -0.0000060700000000, -0.0000060700000000, -0.0030622200000000 ] - [ 0.0000060700000000, -0.0000060700000000, -0.0030622200000000 ] - [ 0.0000000000000000, 0.0000358400000000, -0.0060984500000000 ] - [ -0.0000060700000000, 0.0000060700000000, -0.0030622200000000 ] - [ 0.0000060700000000, 0.0000060700000000, -0.0030622200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108522100000000 ] - [ 0.0000027900000000, 0.0000000000000000, 0.0043423500000000 ] - [ -0.0000027900000000, 0.0000000000000000, 0.0043423500000000 ] - [ 0.0000000000000000, 0.0000027900000000, 0.0043423500000000 ] - [ 0.0000012100000000, 0.0000012100000000, 0.0030212300000000 ] - [ -0.0000012100000000, 0.0000012100000000, 0.0030212300000000 ] - [ 0.0000000000000000, -0.0000027900000000, 0.0043423500000000 ] - [ 0.0000012100000000, -0.0000012100000000, 0.0030212300000000 ] - [ -0.0000012100000000, -0.0000012100000000, 0.0030212300000000 ] - [ 0.0041315300000000, 0.0041315300000000, 0.0033797300000000 ] - [ -0.0041315300000000, 0.0041315300000000, 0.0033797300000000 ] - [ 0.0000000000000000, 0.0003115900000000, 0.0000790700000000 ] - [ 0.0041315300000000, -0.0041315300000000, 0.0033797300000000 ] - [ -0.0041315300000000, -0.0041315300000000, 0.0033797300000000 ] - [ 0.0000000000000000, -0.0003115900000000, 0.0000790700000000 ] - [ 0.0003115900000000, 0.0000000000000000, 0.0000790700000000 ] - [ -0.0003115900000000, 0.0000000000000000, 0.0000790700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000034200000000 ] - [ -0.0041509800000000, -0.0041509800000000, 0.0033876600000000 ] - [ 0.0041509800000000, -0.0041509800000000, 0.0033876600000000 ] - [ 0.0000000000000000, -0.0003113900000000, 0.0000729500000000 ] - [ -0.0041509800000000, 0.0041509800000000, 0.0033876600000000 ] - [ 0.0041509800000000, 0.0041509800000000, 0.0033876600000000 ] - [ 0.0000000000000000, 0.0003113900000000, 0.0000729500000000 ] - [ -0.0003113900000000, 0.0000000000000000, 0.0000729500000000 ] - [ 0.0003113900000000, 0.0000000000000000, 0.0000729500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000074700000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002234800000000, -0.0002203800000000, -0.0004109900000000 ] - [ -0.0004361800000000, -0.0000003400000000, -0.0000133400000000 ] - [ 0.0002208400000000, 0.0002200800000000, 0.0003836000000000 ] - [ 0.0001046600000000, 0.0000000000000000, -0.0001861900000000 ] - [ -0.0002082200000000, 0.0000000000000000, -0.0000132600000000 ] - [ 0.0001035400000000, 0.0000000000000000, 0.0001597500000000 ] - [ 0.0002234800000000, 0.0002203800000000, -0.0004109900000000 ] - [ -0.0004361800000000, 0.0000003400000000, -0.0000133400000000 ] - [ 0.0002208400000000, -0.0002200800000000, 0.0003836000000000 ] - [ 0.0019480800000000, 0.0003224000000000, 0.0005180500000000 ] - [ -0.0011964800000000, -0.0000029400000000, -0.0000088200000000 ] - [ 0.0018760700000000, -0.0002490500000000, -0.0005959700000000 ] - [ 0.0002560100000000, 0.0000000000000000, 0.0000148600000000 ] - [ -0.0004945000000000, 0.0000000000000000, -0.0000118700000000 ] - [ 0.0002528900000000, 0.0000000000000000, -0.0000387400000000 ] - [ 0.0019480800000000, -0.0003224000000000, 0.0005180500000000 ] - [ -0.0011964800000000, 0.0000029400000000, -0.0000088200000000 ] - [ 0.0018760700000000, 0.0002490500000000, -0.0005959700000000 ] - [ 0.0019480800000000, 0.0003224000000000, -0.0005180500000000 ] - [ -0.0011964800000000, -0.0000029400000000, 0.0000088200000000 ] - [ 0.0018760700000000, -0.0002490500000000, 0.0005959700000000 ] - [ 0.0002560100000000, 0.0000000000000000, -0.0000148600000000 ] - [ -0.0004945000000000, 0.0000000000000000, 0.0000118700000000 ] - [ 0.0002528900000000, 0.0000000000000000, 0.0000387400000000 ] - [ 0.0019480800000000, -0.0003224000000000, -0.0005180500000000 ] - [ -0.0011964800000000, 0.0000029400000000, 0.0000088200000000 ] - [ 0.0018760700000000, 0.0002490500000000, 0.0005959700000000 ] - [ 0.0002234800000000, -0.0002203800000000, 0.0004109900000000 ] - [ -0.0004361800000000, -0.0000003400000000, 0.0000133400000000 ] - [ 0.0002208400000000, 0.0002200800000000, -0.0003836000000000 ] - [ 0.0001046600000000, 0.0000000000000000, 0.0001861900000000 ] - [ -0.0002082200000000, 0.0000000000000000, 0.0000132600000000 ] - [ 0.0001035400000000, 0.0000000000000000, -0.0001597500000000 ] - [ 0.0002234800000000, 0.0002203800000000, 0.0004109900000000 ] - [ -0.0004361800000000, 0.0000003400000000, 0.0000133400000000 ] - [ 0.0002208400000000, -0.0002200800000000, -0.0003836000000000 ] - [ 0.0000676300000000, 0.0000000000000000, -0.0015047300000000 ] - [ -0.0005949100000000, 0.0000000000000000, -0.0000017200000000 ] - [ 0.0000600900000000, 0.0000000000000000, 0.0015025800000000 ] - [ 0.0001704800000000, -0.0007636800000000, -0.0004906700000000 ] - [ -0.0003420200000000, -0.0000009900000000, -0.0000007600000000 ] - [ 0.0001686900000000, 0.0007642100000000, 0.0004915100000000 ] - [ 0.0001704800000000, 0.0007636800000000, -0.0004906700000000 ] - [ -0.0003420200000000, 0.0000009900000000, -0.0000007600000000 ] - [ 0.0001686900000000, -0.0007642100000000, 0.0004915100000000 ] - [ 0.0000676300000000, 0.0000000000000000, 0.0015047300000000 ] - [ -0.0005949100000000, 0.0000000000000000, 0.0000017200000000 ] - [ 0.0000600900000000, 0.0000000000000000, -0.0015025800000000 ] - [ 0.0001704800000000, -0.0007636800000000, 0.0004906700000000 ] - [ -0.0003420200000000, -0.0000009900000000, 0.0000007600000000 ] - [ 0.0001686900000000, 0.0007642100000000, -0.0004915100000000 ] - [ 0.0001704800000000, 0.0007636800000000, 0.0004906700000000 ] - [ -0.0003420200000000, 0.0000009900000000, 0.0000007600000000 ] - [ 0.0001686900000000, -0.0007642100000000, -0.0004915100000000 ] - [ 0.0024832000000000, 0.0000018600000000, 0.0000026800000000 ] - [ -0.0011787000000000, -0.0001991700000000, -0.0004934400000000 ] - [ -0.0011828300000000, 0.0001976500000000, 0.0004919600000000 ] - [ 0.0007029700000000, 0.0000000000000000, 0.0000003900000000 ] - [ -0.0003496600000000, 0.0000000000000000, -0.0000581500000000 ] - [ -0.0003524000000000, 0.0000000000000000, 0.0000580800000000 ] - [ 0.0024832000000000, -0.0000018600000000, 0.0000026800000000 ] - [ -0.0011787000000000, 0.0001991700000000, -0.0004934400000000 ] - [ -0.0011828300000000, -0.0001976500000000, 0.0004919600000000 ] - [ 0.0024832000000000, 0.0000018600000000, -0.0000026800000000 ] - [ -0.0011787000000000, -0.0001991700000000, 0.0004934400000000 ] - [ -0.0011828300000000, 0.0001976500000000, -0.0004919600000000 ] - [ 0.0007029700000000, 0.0000000000000000, -0.0000003900000000 ] - [ -0.0003496600000000, 0.0000000000000000, 0.0000581500000000 ] - [ -0.0003524000000000, 0.0000000000000000, -0.0000580800000000 ] - [ 0.0024832000000000, -0.0000018600000000, -0.0000026800000000 ] - [ -0.0011787000000000, 0.0001991700000000, 0.0004934400000000 ] - [ -0.0011828300000000, -0.0001976500000000, -0.0004919600000000 ] - [ -0.0008353300000000, 0.0019196300000000, 0.0041422900000000 ] - [ 0.0022378400000000, 0.0000022700000000, 0.0000053100000000 ] - [ -0.0008180200000000, -0.0019158600000000, -0.0041392200000000 ] - [ -0.0004279700000000, 0.0000000000000000, 0.0003107200000000 ] - [ 0.0008511200000000, 0.0000000000000000, 0.0000013800000000 ] - [ -0.0004239100000000, 0.0000000000000000, -0.0003111700000000 ] - [ -0.0008353300000000, -0.0019196300000000, 0.0041422900000000 ] - [ 0.0022378400000000, -0.0000022700000000, 0.0000053100000000 ] - [ -0.0008180200000000, 0.0019158600000000, -0.0041392200000000 ] - [ -0.0008353300000000, 0.0019196300000000, -0.0041422900000000 ] - [ 0.0022378400000000, 0.0000022700000000, -0.0000053100000000 ] - [ -0.0008180200000000, -0.0019158600000000, 0.0041392200000000 ] - [ -0.0004279700000000, 0.0000000000000000, -0.0003107200000000 ] - [ 0.0008511200000000, 0.0000000000000000, -0.0000013800000000 ] - [ -0.0004239100000000, 0.0000000000000000, 0.0003111700000000 ] - [ -0.0008353300000000, -0.0019196300000000, -0.0041422900000000 ] - [ 0.0022378400000000, -0.0000022700000000, -0.0000053100000000 ] - [ -0.0008180200000000, 0.0019158600000000, 0.0041392200000000 ] - [ -0.0250872300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0069247500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0068347300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023327700000000, -0.0000110200000000, 0.0000000000000000 ] - [ 0.0008836300000000, 0.0008197000000000, 0.0000000000000000 ] - [ 0.0008862900000000, -0.0008150700000000, 0.0000000000000000 ] - [ -0.0023327700000000, 0.0000110200000000, 0.0000000000000000 ] - [ 0.0008836300000000, -0.0008197000000000, 0.0000000000000000 ] - [ 0.0008862900000000, 0.0008150700000000, 0.0000000000000000 ] - [ -0.0005670600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002839100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002851200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003578400000000, -0.0000001300000000, 0.0000000000000000 ] - [ 0.0001784700000000, 0.0000736100000000, 0.0000000000000000 ] - [ 0.0001794900000000, -0.0000733400000000, 0.0000000000000000 ] - [ -0.0003578400000000, 0.0000001300000000, 0.0000000000000000 ] - [ 0.0001784700000000, -0.0000736100000000, 0.0000000000000000 ] - [ 0.0001794900000000, 0.0000733400000000, 0.0000000000000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003550400000000, -0.0003550400000000, -0.0013002400000000 ] - [ 0.0000000000000000, -0.0000450400000000, -0.0005433400000000 ] - [ 0.0003550400000000, -0.0003550400000000, -0.0013002400000000 ] - [ -0.0000450400000000, 0.0000000000000000, -0.0005433400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003288400000000 ] - [ 0.0000450400000000, 0.0000000000000000, -0.0005433400000000 ] - [ -0.0003550400000000, 0.0003550400000000, -0.0013002400000000 ] - [ 0.0000000000000000, 0.0000450400000000, -0.0005433400000000 ] - [ 0.0003550400000000, 0.0003550400000000, -0.0013002400000000 ] - [ -0.0001187400000000, -0.0001187400000000, 0.0018191900000000 ] - [ 0.0000000000000000, 0.0000282200000000, 0.0005049800000000 ] - [ 0.0001187400000000, -0.0001187400000000, 0.0018191900000000 ] - [ 0.0000282200000000, 0.0000000000000000, 0.0005049800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003191100000000 ] - [ -0.0000282200000000, 0.0000000000000000, 0.0005049800000000 ] - [ -0.0001187400000000, 0.0001187400000000, 0.0018191900000000 ] - [ 0.0000000000000000, -0.0000282200000000, 0.0005049800000000 ] - [ 0.0001187400000000, 0.0001187400000000, 0.0018191900000000 ] - [ 0.0001597600000000, 0.0001597600000000, 0.0018830700000000 ] - [ 0.0000000000000000, -0.0000268900000000, 0.0005342200000000 ] - [ -0.0001597600000000, 0.0001597600000000, 0.0018830700000000 ] - [ -0.0000268900000000, 0.0000000000000000, 0.0005342200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003459500000000 ] - [ 0.0000268900000000, 0.0000000000000000, 0.0005342200000000 ] - [ 0.0001597600000000, -0.0001597600000000, 0.0018830700000000 ] - [ 0.0000000000000000, 0.0000268900000000, 0.0005342200000000 ] - [ -0.0001597600000000, -0.0001597600000000, 0.0018830700000000 ] - [ 0.0003520800000000, 0.0003520800000000, -0.0012750200000000 ] - [ 0.0000000000000000, 0.0000446800000000, -0.0005220300000000 ] - [ -0.0003520800000000, 0.0003520800000000, -0.0012750200000000 ] - [ 0.0000446800000000, 0.0000000000000000, -0.0005220300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003064800000000 ] - [ -0.0000446800000000, 0.0000000000000000, -0.0005220300000000 ] - [ 0.0003520800000000, -0.0003520800000000, -0.0012750200000000 ] - [ 0.0000000000000000, -0.0000446800000000, -0.0005220300000000 ] - [ -0.0003520800000000, -0.0003520800000000, -0.0012750200000000 ] - [ -0.0013224100000000, 0.0000000000000000, -0.0014849800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000182800000000 ] - [ 0.0013224100000000, 0.0000000000000000, -0.0014849800000000 ] - [ -0.0002835400000000, -0.0009991400000000, -0.0002667600000000 ] - [ 0.0000000000000000, -0.0002538400000000, -0.0000061000000000 ] - [ 0.0002835400000000, -0.0009991400000000, -0.0002667600000000 ] - [ -0.0002835400000000, 0.0009991400000000, -0.0002667600000000 ] - [ 0.0000000000000000, 0.0002538400000000, -0.0000061000000000 ] - [ 0.0002835400000000, 0.0009991400000000, -0.0002667600000000 ] - [ 0.0013120700000000, 0.0000000000000000, -0.0014839600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000200000000000 ] - [ -0.0013120700000000, 0.0000000000000000, -0.0014839600000000 ] - [ 0.0002816400000000, 0.0009973100000000, -0.0002702700000000 ] - [ 0.0000000000000000, 0.0002539800000000, -0.0000075100000000 ] - [ -0.0002816400000000, 0.0009973100000000, -0.0002702700000000 ] - [ 0.0002816400000000, -0.0009973100000000, -0.0002702700000000 ] - [ 0.0000000000000000, -0.0002539800000000, -0.0000075100000000 ] - [ -0.0002816400000000, -0.0009973100000000, -0.0002702700000000 ] - [ 0.0000000000000000, -0.0013224100000000, -0.0014849800000000 ] - [ -0.0009991400000000, -0.0002835400000000, -0.0002667600000000 ] - [ 0.0009991400000000, -0.0002835400000000, -0.0002667600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000182800000000 ] - [ -0.0002538400000000, 0.0000000000000000, -0.0000061000000000 ] - [ 0.0002538400000000, 0.0000000000000000, -0.0000061000000000 ] - [ 0.0000000000000000, 0.0013224100000000, -0.0014849800000000 ] - [ -0.0009991400000000, 0.0002835400000000, -0.0002667600000000 ] - [ 0.0009991400000000, 0.0002835400000000, -0.0002667600000000 ] - [ 0.0000000000000000, 0.0013120700000000, -0.0014839600000000 ] - [ 0.0009973100000000, 0.0002816400000000, -0.0002702700000000 ] - [ -0.0009973100000000, 0.0002816400000000, -0.0002702700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000200000000000 ] - [ 0.0002539800000000, 0.0000000000000000, -0.0000075100000000 ] - [ -0.0002539800000000, 0.0000000000000000, -0.0000075100000000 ] - [ 0.0000000000000000, -0.0013120700000000, -0.0014839600000000 ] - [ 0.0009973100000000, -0.0002816400000000, -0.0002702700000000 ] - [ -0.0009973100000000, -0.0002816400000000, -0.0002702700000000 ] - [ 0.0033607900000000, 0.0033607900000000, 0.0033809000000000 ] - [ 0.0000000000000000, 0.0003119000000000, 0.0000724600000000 ] - [ -0.0033607900000000, 0.0033607900000000, 0.0033809000000000 ] - [ 0.0003119000000000, 0.0000000000000000, 0.0000724600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000072900000000 ] - [ -0.0003119000000000, 0.0000000000000000, 0.0000724600000000 ] - [ 0.0033607900000000, -0.0033607900000000, 0.0033809000000000 ] - [ 0.0000000000000000, -0.0003119000000000, 0.0000724600000000 ] - [ -0.0033607900000000, -0.0033607900000000, 0.0033809000000000 ] - [ -0.0033315800000000, -0.0033315800000000, 0.0033874400000000 ] - [ 0.0000000000000000, -0.0003116000000000, 0.0000798800000000 ] - [ 0.0033315800000000, -0.0033315800000000, 0.0033874400000000 ] - [ -0.0003116000000000, 0.0000000000000000, 0.0000798800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000022700000000 ] - [ 0.0003116000000000, 0.0000000000000000, 0.0000798800000000 ] - [ -0.0033315800000000, 0.0033315800000000, 0.0033874400000000 ] - [ 0.0000000000000000, 0.0003116000000000, 0.0000798800000000 ] - [ 0.0033315800000000, 0.0033315800000000, 0.0033874400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0112263300000000 ] - [ -0.0000111500000000, 0.0000000000000000, -0.0022360100000000 ] - [ 0.0000111500000000, 0.0000000000000000, -0.0022360100000000 ] - [ 0.0000000000000000, -0.0000111500000000, -0.0022360100000000 ] - [ -0.0000011500000000, -0.0000011500000000, -0.0008416300000000 ] - [ 0.0000011500000000, -0.0000011500000000, -0.0008416300000000 ] - [ 0.0000000000000000, 0.0000111500000000, -0.0022360100000000 ] - [ -0.0000011500000000, 0.0000011500000000, -0.0008416300000000 ] - [ 0.0000011500000000, 0.0000011500000000, -0.0008416300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017138600000000 ] - [ 0.0000013300000000, 0.0000000000000000, 0.0009309900000000 ] - [ -0.0000013300000000, 0.0000000000000000, 0.0009309900000000 ] - [ 0.0000000000000000, 0.0000013300000000, 0.0009309900000000 ] - [ 0.0000004800000000, 0.0000004800000000, 0.0005739500000000 ] - [ -0.0000004800000000, 0.0000004800000000, 0.0005739500000000 ] - [ 0.0000000000000000, -0.0000013300000000, 0.0009309900000000 ] - [ 0.0000004800000000, -0.0000004800000000, 0.0005739500000000 ] - [ -0.0000004800000000, -0.0000004800000000, 0.0005739500000000 ]