# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7187e69d-2722-4c65-8656-b566e9ed5516/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 RbZnF3 / P6_3/mmc (194) / materials id 4975](https://mdr.nims.go.jp/datasets/153adcbe-7901-4458-b2eb-b5edb60bbbc6) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.908061180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.954030590000000, 5.116531070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.461106220000000 ] # c points: - symbol: F # 1 coordinates: [ 0.834477510000000, 0.668955020000000, 0.579954560000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.834477510000000, 0.165522490000000, 0.579954560000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.331044980000000, 0.165522490000000, 0.579954560000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.668955020000000, 0.834477510000000, 0.079954560000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.165522490000000, 0.834477510000000, 0.420045440000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.165522490000000, 0.331044980000000, 0.079954560000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.165522490000000, 0.834477510000000, 0.079954560000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.834477510000000, 0.668955020000000, 0.920045440000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.331044980000000, 0.165522490000000, 0.920045440000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.668955020000000, 0.834477510000000, 0.420045440000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.165522490000000, 0.331044980000000, 0.420045440000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.834477510000000, 0.165522490000000, 0.920045440000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.516455280000000, 0.483544720000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.483544720000000, 0.967089440000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.032910560000000, 0.516455280000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.967089440000000, 0.483544720000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.516455280000000, 0.032910560000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.483544720000000, 0.516455280000000, 0.250000000000000 ] mass: 18.998403 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346162910000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846162910000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653837090000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.153837090000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Rb # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.595472270000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095472270000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.404527730000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904527730000000 ] mass: 85.467800 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.169260264837000, 0.097722459447510, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195444918895020, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069151003027485 ] # c*unit_cell: lattice: - [ 5.908061180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.954030590000000, 5.116531070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.461106220000000 ] # c points: - symbol: F # 1 coordinates: [ 0.834477510000000, 0.668955020000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.834477510000000, 0.165522490000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.331044980000000, 0.165522490000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.668955020000000, 0.834477510000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.165522490000000, 0.834477510000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.165522490000000, 0.331044980000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.165522490000000, 0.834477510000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.834477510000000, 0.668955020000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.331044980000000, 0.165522490000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.668955020000000, 0.834477510000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.165522490000000, 0.331044980000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.834477510000000, 0.165522490000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.516455280000000, 0.483544720000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.483544720000000, 0.967089440000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.032910560000000, 0.516455280000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.967089440000000, 0.483544720000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.516455280000000, 0.032910560000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.483544720000000, 0.516455280000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346162910000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846162910000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653837090000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.153837090000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.595472270000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.095472270000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.404527730000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.904527730000000 ] mass: 85.467800 reduced_to: 28 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30supercell: lattice: - [ 11.816122360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.908061180000000, 10.233062139999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.461106220000000 ] # c points: - symbol: F # 1 coordinates: [ 0.417238755000000, 0.334477510000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.917238755000000, 0.334477510000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.417238755000000, 0.834477510000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.917238755000000, 0.834477510000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.417238755000000, 0.082761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.917238755000000, 0.082761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.417238755000000, 0.582761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.917238755000000, 0.582761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.165522490000000, 0.082761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.665522490000000, 0.082761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.165522490000000, 0.582761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.665522490000000, 0.582761245000000, 0.579954560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.334477510000000, 0.417238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.834477510000000, 0.417238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.334477510000000, 0.917238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.834477510000000, 0.917238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.082761245000000, 0.417238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.582761245000000, 0.417238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.082761245000000, 0.917238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.582761245000000, 0.917238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.082761245000000, 0.165522490000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.582761245000000, 0.165522490000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.082761245000000, 0.665522490000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.582761245000000, 0.665522490000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.082761245000000, 0.417238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.582761245000000, 0.417238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.082761245000000, 0.917238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.582761245000000, 0.917238755000000, 0.079954560000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.417238755000000, 0.334477510000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.917238755000000, 0.334477510000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.417238755000000, 0.834477510000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.917238755000000, 0.834477510000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.165522490000000, 0.082761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.665522490000000, 0.082761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.165522490000000, 0.582761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.665522490000000, 0.582761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.334477510000000, 0.417238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.834477510000000, 0.417238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.334477510000000, 0.917238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.834477510000000, 0.917238755000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.082761245000000, 0.165522490000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.582761245000000, 0.165522490000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.082761245000000, 0.665522490000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.582761245000000, 0.665522490000000, 0.420045440000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.417238755000000, 0.082761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.917238755000000, 0.082761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.417238755000000, 0.582761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.917238755000000, 0.582761245000000, 0.920045440000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.258227640000000, 0.241772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.758227640000000, 0.241772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.258227640000000, 0.741772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.758227640000000, 0.741772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.241772360000000, 0.483544720000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.741772360000000, 0.483544720000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.241772360000000, 0.983544720000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.741772360000000, 0.983544720000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.016455280000000, 0.258227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.516455280000000, 0.258227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.016455280000000, 0.758227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.516455280000000, 0.758227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.483544720000000, 0.241772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.983544720000000, 0.241772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.483544720000000, 0.741772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.983544720000000, 0.741772360000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.258227640000000, 0.016455280000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.758227640000000, 0.016455280000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.258227640000000, 0.516455280000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.758227640000000, 0.516455280000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.241772360000000, 0.258227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.741772360000000, 0.258227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.241772360000000, 0.758227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.741772360000000, 0.758227640000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.346162910000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.346162910000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.346162910000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.346162910000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.846162910000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.846162910000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.846162910000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.846162910000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.653837090000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.653837090000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.653837090000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.653837090000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.153837090000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.153837090000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.153837090000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.153837090000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Rb # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.595472270000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.595472270000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.595472270000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.595472270000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.095472270000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.095472270000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.095472270000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.095472270000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.404527730000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.404527730000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.404527730000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.404527730000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.904527730000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.904527730000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.904527730000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.904527730000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117born_effective_charge:- # 1 (F) - [ -0.925876720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.498140320000000, 0.371776020000000 ] - [ 0.000000000000000, 0.374688490000000, -1.153911910000000 ]- # 2 (F) - [ -1.355074420000000, 0.247797407679354, 0.321967477901260 ] - [ 0.247797407581782, -1.068942620000000, -0.185888010000000 ] - [ 0.324489750781747, -0.187344245000000, -1.153911910000000 ]- # 3 (F) - [ -1.355074420000000, -0.247797407679354, -0.321967477901260 ] - [ -0.247797407581782, -1.068942620000000, -0.185888010000000 ] - [ -0.324489750781747, -0.187344245000000, -1.153911910000000 ]- # 4 (F) - [ -1.355074420000000, -0.247797407679354, 0.321967477901260 ] - [ -0.247797407581782, -1.068942620000000, 0.185888010000000 ] - [ 0.324489750781747, 0.187344245000000, -1.153911910000000 ]- # 5 (F) - [ -1.355074420000000, 0.247797407679354, 0.321967477901260 ] - [ 0.247797407581782, -1.068942620000000, -0.185888010000000 ] - [ 0.324489750781747, -0.187344245000000, -1.153911910000000 ]- # 6 (F) - [ -0.925876720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.498140320000000, -0.371776020000000 ] - [ -0.000000000000000, -0.374688490000000, -1.153911910000000 ]- # 7 (F) - [ -1.355074420000000, 0.247797407679354, -0.321967477901260 ] - [ 0.247797407581782, -1.068942620000000, 0.185888010000000 ] - [ -0.324489750781747, 0.187344245000000, -1.153911910000000 ]- # 8 (F) - [ -0.925876720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.498140320000000, -0.371776020000000 ] - [ -0.000000000000000, -0.374688490000000, -1.153911910000000 ]- # 9 (F) - [ -1.355074420000000, -0.247797407679354, 0.321967477901260 ] - [ -0.247797407581782, -1.068942620000000, 0.185888010000000 ] - [ 0.324489750781747, 0.187344245000000, -1.153911910000000 ]- # 10 (F) - [ -1.355074420000000, -0.247797407679354, -0.321967477901260 ] - [ -0.247797407581782, -1.068942620000000, -0.185888010000000 ] - [ -0.324489750781747, -0.187344245000000, -1.153911910000000 ]- # 11 (F) - [ -0.925876720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.498140320000000, 0.371776020000000 ] - [ 0.000000000000000, 0.374688490000000, -1.153911910000000 ]- # 12 (F) - [ -1.355074420000000, 0.247797407679354, -0.321967477901260 ] - [ 0.247797407581782, -1.068942620000000, 0.185888010000000 ] - [ -0.324489750781747, 0.187344245000000, -1.153911910000000 ]- # 13 (F) - [ -1.138899050000000, 0.118513110000000, 0.000000000000000 ] - [ 0.118513110000000, -1.002051900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279046980000000 ]- # 14 (F) - [ -0.933628323558500, -0.000000000855583, 0.000000000000000 ] - [ -0.000000000808918, -1.207322626441500, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279046980000000 ]- # 15 (F) - [ -1.138899051441500, -0.118513109214415, 0.000000000000000 ] - [ -0.118513109121084, -1.002051898558501, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279046980000000 ]- # 16 (F) - [ -1.138899051441500, -0.118513109214415, 0.000000000000000 ] - [ -0.118513109121084, -1.002051898558501, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279046980000000 ]- # 17 (F) - [ -0.933628323558500, -0.000000000855583, 0.000000000000000 ] - [ -0.000000000808918, -1.207322626441500, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279046980000000 ]- # 18 (F) - [ -1.138899050000000, 0.118513110000000, 0.000000000000000 ] - [ 0.118513110000000, -1.002051900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279046980000000 ]- # 19 (Zn) - [ 2.134146250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.134146250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363103100000000 ]- # 20 (Zn) - [ 2.134146250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.134146250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363103100000000 ]- # 21 (Zn) - [ 2.134146250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.134146250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363103100000000 ]- # 22 (Zn) - [ 2.134146250000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.134146250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363103100000000 ]- # 23 (Zn) - [ 2.398102110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.398102110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.332547230000000 ]- # 24 (Zn) - [ 2.398102110000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.398102110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.332547230000000 ]- # 25 (Rb) - [ 1.275303950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.275303950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240745200000000 ]- # 26 (Rb) - [ 1.275303950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.275303950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240745200000000 ]- # 27 (Rb) - [ 1.275303950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.275303950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240745200000000 ]- # 28 (Rb) - [ 1.275303950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.275303950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240745200000000 ]- # 29 (Rb) - [ 1.266475050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.266475050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220368580000000 ]- # 30 (Rb) - [ 1.266475050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.266475050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220368580000000 ]dielectric_constant: - [ 2.451482050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.451482050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.476680790000000 ]displacements:- atom: 1 displacement: [ -0.0049999999992617, 0.0086602540382706, 0.0000000000000000 ] forces: - [ 0.0117191400000000, -0.0655535800000000, 0.0326731900000000 ] - [ -0.0008723800000000, -0.0005765200000000, 0.0002783700000000 ] - [ -0.0009567400000000, 0.0027120700000000, -0.0006482400000000 ] - [ 0.0007671400000000, 0.0017145900000000, -0.0004161700000000 ] - [ -0.0085923600000000, 0.0093409300000000, 0.0033026400000000 ] - [ 0.0004561000000000, -0.0002514800000000, -0.0000531800000000 ] - [ -0.0083722200000000, 0.0094082400000000, 0.0032313800000000 ] - [ 0.0004628000000000, -0.0002484400000000, -0.0000526700000000 ] - [ 0.0075391900000000, 0.0056168500000000, 0.0028271900000000 ] - [ -0.0011770300000000, 0.0001533300000000, -0.0001466800000000 ] - [ -0.0011860200000000, 0.0001563200000000, -0.0001774700000000 ] - [ 0.0072478700000000, 0.0054384500000000, 0.0027420800000000 ] - [ 0.0000445400000000, -0.0001270800000000, -0.0003026000000000 ] - [ -0.0000612400000000, -0.0000880400000000, -0.0001889500000000 ] - [ -0.0000607000000000, 0.0001083000000000, -0.0001577700000000 ] - [ 0.0000634700000000, 0.0000791000000000, -0.0001539500000000 ] - [ -0.0008545300000000, -0.0000084700000000, 0.0000760400000000 ] - [ 0.0047083200000000, -0.0031452800000000, -0.0032401300000000 ] - [ 0.0001947700000000, 0.0005987600000000, 0.0006323000000000 ] - [ -0.0004887100000000, 0.0006247700000000, 0.0002606600000000 ] - [ 0.0000495500000000, -0.0001294100000000, -0.0002671700000000 ] - [ -0.0000560400000000, -0.0000681000000000, -0.0002477100000000 ] - [ -0.0000198200000000, 0.0001568300000000, -0.0000887500000000 ] - [ 0.0000222800000000, 0.0001013600000000, -0.0001439900000000 ] - [ -0.0000665200000000, -0.0000439500000000, -0.0002291200000000 ] - [ 0.0000847900000000, -0.0001753500000000, -0.0002498600000000 ] - [ 0.0001027600000000, 0.0000542600000000, -0.0001332600000000 ] - [ -0.0001034500000000, 0.0001288700000000, -0.0001653200000000 ] - [ 0.0001538500000000, -0.0011820800000000, -0.0006667700000000 ] - [ -0.0000914800000000, -0.0002243900000000, -0.0000749800000000 ] - [ -0.0001476000000000, 0.0003792000000000, 0.0000867500000000 ] - [ 0.0001376000000000, 0.0002145600000000, 0.0000533500000000 ] - [ 0.0005088100000000, 0.0002843100000000, -0.0005829800000000 ] - [ -0.0001318200000000, 0.0001071300000000, -0.0001459100000000 ] - [ -0.0001320900000000, 0.0000238000000000, 0.0001574500000000 ] - [ 0.0002563100000000, -0.0000523600000000, 0.0003383300000000 ] - [ -0.0060425900000000, -0.0019867000000000, -0.0077070600000000 ] - [ 0.0000507200000000, -0.0002599500000000, 0.0002932900000000 ] - [ 0.0000504500000000, 0.0009508300000000, 0.0009302900000000 ] - [ 0.0003191500000000, 0.0003784300000000, 0.0001521100000000 ] - [ 0.0002944500000000, -0.0014329300000000, 0.0007590500000000 ] - [ -0.0006038600000000, -0.0009103000000000, 0.0013535500000000 ] - [ -0.0001072800000000, 0.0006316000000000, -0.0000922700000000 ] - [ 0.0002746700000000, 0.0009634200000000, -0.0007727800000000 ] - [ -0.0004967700000000, 0.0004708000000000, -0.0008229300000000 ] - [ 0.0000489000000000, 0.0000424800000000, -0.0000694600000000 ] - [ -0.0000786300000000, -0.0000493100000000, 0.0004278700000000 ] - [ -0.0000237000000000, 0.0000012800000000, 0.0000444500000000 ] - [ 0.0037571600000000, -0.0019508900000000, -0.0041108800000000 ] - [ -0.0005602000000000, -0.0000309600000000, -0.0002208600000000 ] - [ -0.0004262100000000, 0.0005641100000000, 0.0000847900000000 ] - [ 0.0004633000000000, 0.0004375300000000, 0.0006631900000000 ] - [ -0.0003069200000000, -0.0000055500000000, -0.0008947200000000 ] - [ 0.0002038000000000, -0.0001438900000000, -0.0004461600000000 ] - [ 0.0000378100000000, 0.0002138800000000, 0.0003863300000000 ] - [ -0.0000234700000000, 0.0000908800000000, -0.0000555500000000 ] - [ -0.0000676000000000, -0.0001725800000000, -0.0001430500000000 ] - [ -0.0000705700000000, -0.0004580500000000, -0.0000884100000000 ] - [ 0.0002126700000000, 0.0002454900000000, -0.0000177700000000 ] - [ 0.0000061400000000, 0.0003009300000000, -0.0003388200000000 ] - [ -0.0033225700000000, -0.0005700300000000, -0.0079251800000000 ] - [ -0.0002474700000000, -0.0003352500000000, 0.0002914200000000 ] - [ -0.0002989100000000, 0.0007645700000000, 0.0009389000000000 ] - [ 0.0002744000000000, 0.0003183900000000, 0.0000126400000000 ] - [ 0.0003158700000000, 0.0007971600000000, -0.0007040600000000 ] - [ -0.0001360800000000, 0.0003557500000000, 0.0000045200000000 ] - [ -0.0005960000000000, -0.0000024400000000, 0.0011866500000000 ] - [ 0.0004045500000000, -0.0006371400000000, 0.0004422800000000 ] - [ 0.0002538900000000, -0.0006254800000000, -0.0004766600000000 ] - [ -0.0001298300000000, -0.0000971100000000, 0.0000567300000000 ] - [ -0.0002846300000000, 0.0003367900000000, -0.0000320000000000 ] - [ 0.0000561300000000, 0.0002317700000000, -0.0003140500000000 ] - [ 0.0018849400000000, 0.0020222000000000, 0.0013094700000000 ] - [ -0.0009024600000000, 0.0016537900000000, -0.0001331100000000 ] - [ -0.0000809600000000, -0.0009293100000000, -0.0006744500000000 ] - [ 0.0000317200000000, -0.0012291300000000, 0.0003037400000000 ] - [ -0.0009432600000000, -0.0003872900000000, 0.0029988400000000 ] - [ 0.0003330800000000, 0.0000227800000000, -0.0000627200000000 ] - [ 0.0005573800000000, -0.0005614200000000, -0.0009494400000000 ] - [ -0.0005360000000000, -0.0001382200000000, -0.0005236800000000 ] - [ -0.0026441600000000, 0.0220464900000000, -0.0107588400000000 ] - [ 0.0008468600000000, 0.0002952600000000, 0.0001742100000000 ] - [ 0.0033559100000000, -0.0026435900000000, -0.0019250500000000 ] - [ -0.0025137400000000, -0.0012228700000000, -0.0012659700000000 ] - [ 0.0000833800000000, 0.0003535600000000, 0.0008197600000000 ] - [ -0.0000431600000000, 0.0003309600000000, 0.0005336200000000 ] - [ -0.0000076600000000, -0.0003185500000000, 0.0002489500000000 ] - [ 0.0000031800000000, -0.0003066700000000, 0.0005497600000000 ] - [ -0.0025599700000000, -0.0010554400000000, -0.0017339700000000 ] - [ 0.0033369900000000, -0.0025190100000000, -0.0023533500000000 ] - [ 0.0008403100000000, 0.0001042000000000, -0.0000706000000000 ] - [ -0.0028223600000000, 0.0180905700000000, -0.0087913000000000 ] - [ -0.0003486300000000, -0.0001986000000000, 0.0003965600000000 ] - [ 0.0003936800000000, -0.0003773900000000, 0.0004680500000000 ] - [ 0.0001354000000000, 0.0000762800000000, 0.0001258600000000 ] - [ -0.0001292900000000, 0.0005883400000000, 0.0000960000000000 ] - [ -0.0010486500000000, 0.0022647700000000, -0.0005980100000000 ] - [ -0.0007275200000000, 0.0022555800000000, -0.0005602000000000 ] - [ -0.0000799900000000, -0.0016672100000000, -0.0000347100000000 ] - [ -0.0000994800000000, -0.0015442700000000, -0.0001838700000000 ] - [ -0.0000736500000000, 0.0001442800000000, 0.0002639000000000 ] - [ 0.0000637600000000, 0.0000129000000000, 0.0001721700000000 ] - [ 0.0001095000000000, -0.0001298900000000, 0.0001806000000000 ] - [ -0.0001089800000000, -0.0000482400000000, 0.0001582800000000 ] - [ -0.0008021100000000, 0.0016097900000000, -0.0013073900000000 ] - [ 0.0002937700000000, 0.0001188600000000, -0.0001880000000000 ] - [ 0.0008737700000000, -0.0009777000000000, 0.0005754000000000 ] - [ -0.0006964400000000, -0.0004415000000000, 0.0002942800000000 ] - [ -0.0002063400000000, 0.0004279900000000, 0.0000878400000000 ] - [ 0.0003090300000000, 0.0004742600000000, 0.0004572300000000 ] - [ -0.0000007100000000, -0.0004208400000000, 0.0001998400000000 ] - [ -0.0000090300000000, -0.0003138200000000, -0.0001489000000000 ] - [ -0.0002042300000000, 0.0000068900000000, -0.0000381300000000 ] - [ 0.0002085600000000, -0.0001520100000000, -0.0001444100000000 ] - [ 0.0001318500000000, -0.0000377700000000, 0.0001450200000000 ] - [ -0.0002371000000000, 0.0000532400000000, 0.0008402800000000 ] - [ -0.0008278800000000, -0.0005200300000000, 0.0003120900000000 ] - [ 0.0010003400000000, -0.0010515500000000, 0.0006007800000000 ] - [ 0.0003240700000000, 0.0001183600000000, -0.0001368300000000 ] - [ -0.0008130600000000, 0.0021659500000000, -0.0006510400000000 ]- atom: 1 displacement: [ 0.0049999999992617, -0.0086602540382706, 0.0000000000000000 ] forces: - [ -0.0117284700000000, 0.0657690500000000, -0.0329252000000000 ] - [ 0.0008699400000000, 0.0004664100000000, -0.0003532400000000 ] - [ 0.0009543300000000, -0.0028227200000000, 0.0005737500000000 ] - [ -0.0007695000000000, -0.0018254400000000, 0.0003419500000000 ] - [ 0.0086264700000000, -0.0094352500000000, -0.0034163200000000 ] - [ -0.0005456200000000, 0.0003040600000000, -0.0000191900000000 ] - [ 0.0081549500000000, -0.0091993200000000, -0.0032642000000000 ] - [ -0.0005531900000000, 0.0002985700000000, -0.0000206200000000 ] - [ -0.0075007700000000, -0.0055787700000000, -0.0029188000000000 ] - [ 0.0012801100000000, -0.0000911300000000, 0.0000771000000000 ] - [ 0.0012709400000000, -0.0001050400000000, 0.0001024800000000 ] - [ -0.0070981300000000, -0.0053634500000000, -0.0027944400000000 ] - [ -0.0001371700000000, 0.0000690400000000, 0.0002279000000000 ] - [ -0.0000326600000000, 0.0000298800000000, 0.0001147500000000 ] - [ -0.0000328200000000, -0.0001658700000000, 0.0000832500000000 ] - [ -0.0001564200000000, -0.0001371300000000, 0.0000791900000000 ] - [ 0.0009450900000000, -0.0000453300000000, -0.0000034700000000 ] - [ -0.0046333400000000, 0.0030753400000000, 0.0033430700000000 ] - [ -0.0001044000000000, -0.0006503500000000, -0.0005607800000000 ] - [ 0.0005826000000000, -0.0006775200000000, -0.0001911100000000 ] - [ -0.0000460300000000, 0.0002388100000000, 0.0001946200000000 ] - [ 0.0000590500000000, 0.0001779900000000, 0.0001753000000000 ] - [ 0.0000228000000000, -0.0000476400000000, 0.0000162500000000 ] - [ -0.0000187400000000, 0.0000069600000000, 0.0000716300000000 ] - [ 0.0001572500000000, -0.0000091800000000, 0.0001563600000000 ] - [ 0.0000055800000000, 0.0001224300000000, 0.0001773400000000 ] - [ -0.0000125700000000, -0.0001067800000000, 0.0000602000000000 ] - [ 0.0001941500000000, -0.0001815100000000, 0.0000926000000000 ] - [ -0.0001574300000000, 0.0010707200000000, 0.0007371300000000 ] - [ 0.0000894800000000, 0.0001141300000000, 0.0001474300000000 ] - [ 0.0001452200000000, -0.0004887100000000, -0.0000127800000000 ] - [ -0.0001397900000000, -0.0003240600000000, 0.0000192600000000 ] - [ -0.0004136900000000, -0.0002252200000000, 0.0006546900000000 ] - [ 0.0002265400000000, -0.0000493200000000, 0.0002212300000000 ] - [ 0.0002257600000000, 0.0000324600000000, -0.0000817200000000 ] - [ -0.0001621500000000, 0.0001091500000000, -0.0002637000000000 ] - [ 0.0059175300000000, 0.0018951000000000, 0.0077258000000000 ] - [ -0.0001478300000000, 0.0002017000000000, -0.0002217800000000 ] - [ -0.0001491700000000, -0.0010120800000000, -0.0008668700000000 ] - [ -0.0004115100000000, -0.0004362700000000, -0.0000807800000000 ] - [ -0.0002886000000000, 0.0015443600000000, -0.0006832800000000 ] - [ 0.0006079600000000, 0.0010303300000000, -0.0012867800000000 ] - [ 0.0001091000000000, -0.0005228400000000, 0.0001656200000000 ] - [ -0.0002651400000000, -0.0008828000000000, 0.0008591100000000 ] - [ 0.0004062300000000, -0.0004183100000000, 0.0008959700000000 ] - [ -0.0001374800000000, 0.0000096000000000, 0.0001423100000000 ] - [ -0.0000089200000000, 0.0000995700000000, -0.0003543400000000 ] - [ -0.0000664300000000, 0.0000507900000000, 0.0000281300000000 ] - [ -0.0036164000000000, 0.0018909200000000, 0.0040889200000000 ] - [ 0.0007034700000000, -0.0000507700000000, 0.0002208800000000 ] - [ 0.0005687300000000, -0.0006477600000000, -0.0000819400000000 ] - [ -0.0003195500000000, -0.0005213300000000, -0.0006610900000000 ] - [ 0.0003189800000000, -0.0001419000000000, 0.0008941500000000 ] - [ -0.0001938100000000, -0.0000041300000000, 0.0004509000000000 ] - [ -0.0000263800000000, -0.0003596200000000, -0.0003849800000000 ] - [ 0.0000358900000000, -0.0002380700000000, 0.0000560800000000 ] - [ 0.0002016000000000, 0.0002357900000000, 0.0001414800000000 ] - [ 0.0002029100000000, 0.0005229800000000, 0.0000891200000000 ] - [ -0.0000799300000000, -0.0001824500000000, 0.0000155900000000 ] - [ 0.0001283100000000, -0.0002377700000000, 0.0003368500000000 ] - [ 0.0032107600000000, 0.0005326200000000, 0.0079807200000000 ] - [ 0.0001176700000000, 0.0002717900000000, -0.0002898100000000 ] - [ 0.0001694100000000, -0.0008270100000000, -0.0009276800000000 ] - [ -0.0004074100000000, -0.0003823900000000, -0.0000103700000000 ] - [ -0.0003335300000000, -0.0006237200000000, 0.0006830300000000 ] - [ 0.0001266600000000, -0.0002087500000000, -0.0000040900000000 ] - [ 0.0005844700000000, 0.0001421600000000, -0.0011809300000000 ] - [ -0.0004174700000000, 0.0007796800000000, -0.0004440100000000 ] - [ -0.0003957800000000, 0.0007071700000000, 0.0004755900000000 ] - [ -0.0000140200000000, 0.0001805500000000, -0.0000572100000000 ] - [ 0.0001406100000000, -0.0002541800000000, 0.0000300500000000 ] - [ -0.0001985500000000, -0.0001502300000000, 0.0003140400000000 ] - [ -0.0018844400000000, -0.0020208700000000, -0.0017369800000000 ] - [ 0.0009156000000000, -0.0016666700000000, -0.0002994700000000 ] - [ 0.0000861200000000, 0.0009267200000000, 0.0002516600000000 ] - [ -0.0000327700000000, 0.0012300200000000, -0.0007293900000000 ] - [ 0.0009522500000000, 0.0003829700000000, -0.0034170200000000 ] - [ -0.0003361800000000, -0.0000243700000000, -0.0003644800000000 ] - [ -0.0005585800000000, 0.0005626000000000, 0.0005173700000000 ] - [ 0.0005346200000000, 0.0001380300000000, 0.0000977900000000 ] - [ 0.0024941200000000, -0.0234338200000000, 0.0122210900000000 ] - [ -0.0008500100000000, -0.0002976000000000, 0.0002499800000000 ] - [ -0.0033333400000000, 0.0026399200000000, 0.0023302700000000 ] - [ 0.0025136600000000, 0.0012262100000000, 0.0016892100000000 ] - [ -0.0000814700000000, -0.0003529400000000, -0.0003934200000000 ] - [ 0.0000469400000000, -0.0003315800000000, -0.0001083900000000 ] - [ 0.0000112200000000, 0.0003183900000000, 0.0001780000000000 ] - [ -0.0000015500000000, 0.0003072100000000, -0.0001230300000000 ] - [ 0.0025591100000000, 0.0010519000000000, 0.0017364400000000 ] - [ -0.0033566200000000, 0.0025224800000000, 0.0023755000000000 ] - [ -0.0008355700000000, -0.0001003800000000, 0.0000729200000000 ] - [ 0.0029341200000000, -0.0169836400000000, 0.0079141900000000 ] - [ 0.0003482300000000, 0.0001975200000000, -0.0003951900000000 ] - [ -0.0003925100000000, 0.0003745900000000, -0.0004692700000000 ] - [ -0.0001342100000000, -0.0000763300000000, -0.0001273200000000 ] - [ 0.0001291000000000, -0.0005868200000000, -0.0000958900000000 ] - [ 0.0009792200000000, -0.0022645200000000, 0.0006723100000000 ] - [ 0.0007982700000000, -0.0022565500000000, 0.0006378200000000 ] - [ 0.0000858200000000, 0.0016698200000000, 0.0001038300000000 ] - [ 0.0000942700000000, 0.0015403600000000, 0.0002545800000000 ] - [ 0.0000745200000000, -0.0001452500000000, -0.0001927500000000 ] - [ -0.0000630500000000, -0.0000135800000000, -0.0001014000000000 ] - [ -0.0001089300000000, 0.0001297900000000, -0.0001097000000000 ] - [ 0.0001100200000000, 0.0000482100000000, -0.0000877600000000 ] - [ 0.0008045200000000, -0.0016421400000000, 0.0011998700000000 ] - [ -0.0002938800000000, -0.0001206000000000, 0.0001180300000000 ] - [ -0.0008718900000000, 0.0009777800000000, -0.0006400300000000 ] - [ 0.0006990500000000, 0.0004441300000000, -0.0003644000000000 ] - [ 0.0002041400000000, -0.0004264500000000, -0.0001567800000000 ] - [ -0.0003078100000000, -0.0004750200000000, -0.0005278300000000 ] - [ 0.0000018900000000, 0.0004192200000000, -0.0002708500000000 ] - [ 0.0000082200000000, 0.0003136500000000, 0.0000770100000000 ] - [ 0.0002012200000000, -0.0000056000000000, 0.0000382100000000 ] - [ -0.0002111200000000, 0.0001521000000000, 0.0001461800000000 ] - [ -0.0001337700000000, 0.0000399000000000, -0.0001448000000000 ] - [ 0.0002319700000000, -0.0000503300000000, -0.0008424300000000 ] - [ 0.0008292500000000, 0.0005146000000000, -0.0003130400000000 ] - [ -0.0009971400000000, 0.0010480700000000, -0.0006071000000000 ] - [ -0.0003190000000000, -0.0001196400000000, 0.0001359800000000 ] - [ 0.0008166500000000, -0.0021294400000000, 0.0007001400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0377842500000000, -0.0474010100000000 ] - [ 0.0000000000000000, 0.0003122300000000, -0.0005922800000000 ] - [ 0.0002316400000000, -0.0006238300000000, -0.0003510900000000 ] - [ -0.0002316400000000, -0.0006238300000000, -0.0003510900000000 ] - [ 0.0028155800000000, -0.0021792900000000, -0.0034912300000000 ] - [ -0.0001824700000000, -0.0000355200000000, -0.0004938200000000 ] - [ 0.0027330900000000, -0.0021381400000000, -0.0035634700000000 ] - [ -0.0001578200000000, -0.0000189000000000, -0.0004928900000000 ] - [ -0.0028155800000000, -0.0021792900000000, -0.0034912300000000 ] - [ 0.0001824700000000, -0.0000355200000000, -0.0004938200000000 ] - [ 0.0001578200000000, -0.0000189000000000, -0.0004928900000000 ] - [ -0.0027330900000000, -0.0021381400000000, -0.0035634700000000 ] - [ -0.0003118000000000, -0.0001213900000000, 0.0008074800000000 ] - [ -0.0001656600000000, -0.0000693000000000, 0.0004696000000000 ] - [ -0.0001976600000000, -0.0001617900000000, 0.0004697100000000 ] - [ -0.0001632700000000, -0.0001088700000000, 0.0003500300000000 ] - [ 0.0009409000000000, -0.0001961100000000, -0.0004809600000000 ] - [ -0.0076207400000000, -0.0006678100000000, 0.0075558700000000 ] - [ 0.0003016700000000, 0.0000765800000000, -0.0004812300000000 ] - [ 0.0001608900000000, -0.0002194500000000, -0.0001948700000000 ] - [ -0.0000194900000000, 0.0003096500000000, 0.0005868000000000 ] - [ 0.0000194900000000, 0.0003096500000000, 0.0005868000000000 ] - [ 0.0000000000000000, 0.0001150400000000, 0.0003263500000000 ] - [ 0.0000000000000000, 0.0001813500000000, 0.0005355100000000 ] - [ 0.0001656600000000, -0.0000693000000000, 0.0004696000000000 ] - [ 0.0003118000000000, -0.0001213900000000, 0.0008074800000000 ] - [ 0.0001976600000000, -0.0001617900000000, 0.0004697100000000 ] - [ 0.0001632700000000, -0.0001088700000000, 0.0003500300000000 ] - [ 0.0000000000000000, 0.0007588900000000, 0.0016217500000000 ] - [ 0.0000000000000000, 0.0000748600000000, 0.0002853500000000 ] - [ 0.0000327700000000, -0.0000914800000000, 0.0002792400000000 ] - [ -0.0000327700000000, -0.0000914800000000, 0.0002792400000000 ] - [ -0.0005762300000000, -0.0006103300000000, 0.0011126300000000 ] - [ 0.0001648500000000, -0.0000327600000000, 0.0002913700000000 ] - [ -0.0001388800000000, 0.0000109800000000, 0.0002913800000000 ] - [ 0.0003480000000000, 0.0003060400000000, 0.0006187400000000 ] - [ 0.0076207400000000, -0.0006678100000000, 0.0075558700000000 ] - [ -0.0009409000000000, -0.0001961100000000, -0.0004809600000000 ] - [ -0.0003016700000000, 0.0000765800000000, -0.0004812300000000 ] - [ -0.0001608900000000, -0.0002194500000000, -0.0001948700000000 ] - [ 0.0005983200000000, 0.0012295200000000, -0.0006414500000000 ] - [ -0.0005983200000000, 0.0012295200000000, -0.0006414500000000 ] - [ 0.0000000000000000, -0.0000946600000000, -0.0001071800000000 ] - [ 0.0000000000000000, -0.0008945000000000, 0.0000119500000000 ] - [ 0.0005762300000000, -0.0006103300000000, 0.0011126300000000 ] - [ -0.0001648500000000, -0.0000327600000000, 0.0002913700000000 ] - [ -0.0003480000000000, 0.0003060400000000, 0.0006187400000000 ] - [ 0.0001388800000000, 0.0000109800000000, 0.0002913800000000 ] - [ -0.0045807700000000, -0.0019868100000000, 0.0074864700000000 ] - [ 0.0004181500000000, -0.0000344500000000, -0.0002326900000000 ] - [ 0.0000734300000000, -0.0001598500000000, -0.0002066700000000 ] - [ 0.0003542800000000, 0.0001293500000000, -0.0005460500000000 ] - [ 0.0004202000000000, -0.0003246500000000, 0.0010865600000000 ] - [ -0.0004202000000000, -0.0003246500000000, 0.0010865600000000 ] - [ 0.0000000000000000, 0.0005039300000000, 0.0006455200000000 ] - [ 0.0000000000000000, -0.0001252100000000, 0.0002240800000000 ] - [ 0.0003276700000000, 0.0001794900000000, 0.0003618500000000 ] - [ -0.0002438700000000, 0.0002951100000000, 0.0012250900000000 ] - [ 0.0000288800000000, 0.0000214200000000, 0.0002596100000000 ] - [ 0.0000900700000000, -0.0001798100000000, 0.0004122500000000 ] - [ 0.0045807700000000, -0.0019868100000000, 0.0074864700000000 ] - [ -0.0004181500000000, -0.0000344500000000, -0.0002326900000000 ] - [ -0.0003542800000000, 0.0001293500000000, -0.0005460500000000 ] - [ -0.0000734300000000, -0.0001598500000000, -0.0002066700000000 ] - [ 0.0000000000000000, -0.0013566000000000, -0.0002584100000000 ] - [ 0.0000000000000000, 0.0000082600000000, -0.0001836200000000 ] - [ -0.0004965100000000, 0.0006942800000000, -0.0004567000000000 ] - [ 0.0004965100000000, 0.0006942800000000, -0.0004567000000000 ] - [ 0.0002438700000000, 0.0002951100000000, 0.0012250900000000 ] - [ -0.0003276700000000, 0.0001794900000000, 0.0003618500000000 ] - [ -0.0000288800000000, 0.0000214200000000, 0.0002596100000000 ] - [ -0.0000900700000000, -0.0001798100000000, 0.0004122500000000 ] - [ -0.0028051100000000, -0.0013915000000000, -0.0018881000000000 ] - [ 0.0028051100000000, -0.0013915000000000, -0.0018881000000000 ] - [ 0.0000000000000000, -0.0002929000000000, -0.0001950100000000 ] - [ 0.0000000000000000, 0.0008009500000000, -0.0005965500000000 ] - [ 0.0000000000000000, 0.0019731400000000, -0.0041553500000000 ] - [ 0.0000000000000000, 0.0000392900000000, -0.0003937000000000 ] - [ 0.0003624600000000, -0.0002836700000000, -0.0003486700000000 ] - [ -0.0003624600000000, -0.0002836700000000, -0.0003486700000000 ] - [ 0.0000000000000000, -0.0138312800000000, 0.0143925100000000 ] - [ 0.0000000000000000, -0.0000203200000000, 0.0009735700000000 ] - [ -0.0005781500000000, 0.0002880900000000, 0.0018890400000000 ] - [ 0.0005781500000000, 0.0002880900000000, 0.0018890400000000 ] - [ -0.0002627100000000, -0.0001151300000000, -0.0012347500000000 ] - [ 0.0002627100000000, -0.0001151300000000, -0.0012347500000000 ] - [ 0.0000000000000000, -0.0000856200000000, -0.0006502800000000 ] - [ 0.0000000000000000, 0.0001510700000000, -0.0006077600000000 ] - [ 0.0005783000000000, 0.0000810700000000, 0.0017878000000000 ] - [ -0.0005783000000000, 0.0000810700000000, 0.0017878000000000 ] - [ 0.0000000000000000, 0.0001165400000000, 0.0010249300000000 ] - [ 0.0000000000000000, -0.0099139400000000, 0.0127167300000000 ] - [ 0.0003535100000000, 0.0002164900000000, -0.0010278600000000 ] - [ -0.0003535100000000, 0.0002164900000000, -0.0010278600000000 ] - [ 0.0000000000000000, -0.0000064000000000, -0.0007337900000000 ] - [ 0.0000000000000000, -0.0004679300000000, -0.0017343100000000 ] - [ 0.0000939700000000, -0.0006155100000000, 0.0022976400000000 ] - [ -0.0000939700000000, -0.0006155100000000, 0.0022976400000000 ] - [ 0.0000000000000000, 0.0005769700000000, 0.0006822400000000 ] - [ 0.0000000000000000, 0.0003818100000000, 0.0007066900000000 ] - [ 0.0000000000000000, -0.0000520700000000, -0.0008706300000000 ] - [ 0.0000000000000000, -0.0000304700000000, -0.0004056900000000 ] - [ -0.0000159300000000, 0.0000582700000000, -0.0004927500000000 ] - [ 0.0000159300000000, 0.0000582700000000, -0.0004927500000000 ] - [ 0.0000000000000000, -0.0014124400000000, 0.0007180000000000 ] - [ 0.0000000000000000, -0.0001273100000000, 0.0002014400000000 ] - [ -0.0005391400000000, 0.0006819200000000, 0.0000056300000000 ] - [ 0.0005391400000000, 0.0006819200000000, 0.0000056300000000 ] - [ 0.0006533500000000, -0.0002246300000000, -0.0008438000000000 ] - [ -0.0006533500000000, -0.0002246300000000, -0.0008438000000000 ] - [ 0.0000000000000000, 0.0003415500000000, -0.0004020200000000 ] - [ 0.0000000000000000, -0.0001712800000000, -0.0003224600000000 ] - [ -0.0001330500000000, -0.0001632300000000, -0.0003275900000000 ] - [ 0.0001330500000000, -0.0001632300000000, -0.0003275900000000 ] - [ 0.0000000000000000, 0.0000743600000000, -0.0003029200000000 ] - [ 0.0000000000000000, 0.0004529000000000, -0.0013492900000000 ] - [ 0.0006831700000000, 0.0006665000000000, 0.0000926500000000 ] - [ -0.0006831700000000, 0.0006665000000000, 0.0000926500000000 ] - [ 0.0000000000000000, -0.0000580100000000, 0.0002219500000000 ] - [ 0.0000000000000000, -0.0006875200000000, 0.0020920400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0379691400000000, 0.0473505100000000 ] - [ 0.0000000000000000, -0.0004180400000000, 0.0005165100000000 ] - [ -0.0002324900000000, 0.0005113100000000, 0.0002792200000000 ] - [ 0.0002324900000000, 0.0005113100000000, 0.0002792200000000 ] - [ -0.0029385100000000, 0.0022660200000000, 0.0034255100000000 ] - [ 0.0000980900000000, 0.0000891800000000, 0.0004181200000000 ] - [ -0.0028190100000000, 0.0021739300000000, 0.0035021900000000 ] - [ 0.0000590100000000, 0.0000751300000000, 0.0004247600000000 ] - [ 0.0029385100000000, 0.0022660200000000, 0.0034255100000000 ] - [ -0.0000980900000000, 0.0000891800000000, 0.0004181200000000 ] - [ -0.0000590100000000, 0.0000751300000000, 0.0004247600000000 ] - [ 0.0028190100000000, 0.0021739300000000, 0.0035021900000000 ] - [ 0.0002240700000000, 0.0000695600000000, -0.0008849600000000 ] - [ 0.0000768000000000, 0.0000165700000000, -0.0005452700000000 ] - [ 0.0001067800000000, 0.0001078300000000, -0.0005441600000000 ] - [ 0.0000721800000000, 0.0000555600000000, -0.0004255200000000 ] - [ -0.0008617100000000, 0.0001471400000000, 0.0005646700000000 ] - [ 0.0078167300000000, 0.0006391300000000, -0.0075786800000000 ] - [ -0.0002160800000000, -0.0001274600000000, 0.0005618900000000 ] - [ -0.0000844400000000, 0.0001745600000000, 0.0002811900000000 ] - [ 0.0000192300000000, -0.0002044200000000, -0.0006625600000000 ] - [ -0.0000192300000000, -0.0002044200000000, -0.0006625600000000 ] - [ 0.0000000000000000, -0.0000051500000000, -0.0003991400000000 ] - [ 0.0000000000000000, -0.0000739800000000, -0.0006107400000000 ] - [ -0.0000768000000000, 0.0000165700000000, -0.0005452700000000 ] - [ -0.0002240700000000, 0.0000695600000000, -0.0008849600000000 ] - [ -0.0001067800000000, 0.0001078300000000, -0.0005441600000000 ] - [ -0.0000721800000000, 0.0000555600000000, -0.0004255200000000 ] - [ 0.0000000000000000, -0.0008691400000000, -0.0015487600000000 ] - [ 0.0000000000000000, -0.0001857900000000, -0.0002139300000000 ] - [ -0.0000327100000000, -0.0000191900000000, -0.0002087900000000 ] - [ 0.0000327100000000, -0.0000191900000000, -0.0002087900000000 ] - [ 0.0006708300000000, 0.0006655600000000, -0.0010397900000000 ] - [ -0.0000722300000000, 0.0000879800000000, -0.0002186400000000 ] - [ 0.0002333800000000, 0.0000465300000000, -0.0002197300000000 ] - [ -0.0002521500000000, -0.0002483400000000, -0.0005443100000000 ] - [ -0.0078167300000000, 0.0006391300000000, -0.0075786800000000 ] - [ 0.0008617100000000, 0.0001471400000000, 0.0005646700000000 ] - [ 0.0002160800000000, -0.0001274600000000, 0.0005618900000000 ] - [ 0.0000844400000000, 0.0001745600000000, 0.0002811900000000 ] - [ -0.0005996800000000, -0.0011336000000000, 0.0007294100000000 ] - [ 0.0005996800000000, -0.0011336000000000, 0.0007294100000000 ] - [ 0.0000000000000000, 0.0001987700000000, 0.0001879900000000 ] - [ 0.0000000000000000, 0.0009851600000000, 0.0000844000000000 ] - [ -0.0006708300000000, 0.0006655600000000, -0.0010397900000000 ] - [ 0.0000722300000000, 0.0000879800000000, -0.0002186400000000 ] - [ 0.0002521500000000, -0.0002483400000000, -0.0005443100000000 ] - [ -0.0002333800000000, 0.0000465300000000, -0.0002197300000000 ] - [ 0.0046430200000000, 0.0018866300000000, -0.0074043200000000 ] - [ -0.0003068900000000, -0.0000226500000000, 0.0002299400000000 ] - [ 0.0000474300000000, 0.0000972500000000, 0.0002024900000000 ] - [ -0.0002278800000000, -0.0001919700000000, 0.0005402700000000 ] - [ -0.0004222100000000, 0.0002071700000000, -0.0010901800000000 ] - [ 0.0004222100000000, 0.0002071700000000, -0.0010901800000000 ] - [ 0.0000000000000000, -0.0006408000000000, -0.0006475000000000 ] - [ 0.0000000000000000, 0.0000119800000000, -0.0002267800000000 ] - [ -0.0002126500000000, -0.0001194100000000, -0.0003628800000000 ] - [ 0.0003591800000000, -0.0002370200000000, -0.0012308100000000 ] - [ 0.0000926300000000, 0.0000432400000000, -0.0002607300000000 ] - [ 0.0000135000000000, 0.0002345300000000, -0.0004167300000000 ] - [ -0.0046430200000000, 0.0018866300000000, -0.0074043200000000 ] - [ 0.0003068900000000, -0.0000226500000000, 0.0002299400000000 ] - [ 0.0002278800000000, -0.0001919700000000, 0.0005402700000000 ] - [ -0.0000474300000000, 0.0000972500000000, 0.0002024900000000 ] - [ 0.0000000000000000, 0.0014868100000000, 0.0002384100000000 ] - [ 0.0000000000000000, 0.0001223400000000, 0.0001809200000000 ] - [ 0.0004947100000000, -0.0005667800000000, 0.0004476400000000 ] - [ -0.0004947100000000, -0.0005667800000000, 0.0004476400000000 ] - [ -0.0003591800000000, -0.0002370200000000, -0.0012308100000000 ] - [ 0.0002126500000000, -0.0001194100000000, -0.0003628800000000 ] - [ -0.0000926300000000, 0.0000432400000000, -0.0002607300000000 ] - [ -0.0000135000000000, 0.0002345300000000, -0.0004167300000000 ] - [ 0.0028197400000000, 0.0013991100000000, 0.0014616600000000 ] - [ -0.0028197400000000, 0.0013991100000000, 0.0014616600000000 ] - [ 0.0000000000000000, 0.0002933200000000, -0.0002362600000000 ] - [ 0.0000000000000000, -0.0008017800000000, 0.0001624400000000 ] - [ 0.0000000000000000, -0.0019596200000000, 0.0037215400000000 ] - [ 0.0000000000000000, -0.0000380500000000, -0.0000272100000000 ] - [ -0.0003595700000000, 0.0002831200000000, -0.0000709700000000 ] - [ 0.0003595700000000, 0.0002831200000000, -0.0000709700000000 ] - [ 0.0000000000000000, 0.0130641900000000, -0.0137023500000000 ] - [ 0.0000000000000000, 0.0000218400000000, -0.0005412100000000 ] - [ 0.0005715000000000, -0.0002813500000000, -0.0014496200000000 ] - [ -0.0005715000000000, -0.0002813500000000, -0.0014496200000000 ] - [ 0.0002651200000000, 0.0001162700000000, 0.0016623200000000 ] - [ -0.0002651200000000, 0.0001162700000000, 0.0016623200000000 ] - [ 0.0000000000000000, 0.0000881700000000, 0.0010756000000000 ] - [ 0.0000000000000000, -0.0001515800000000, 0.0010329600000000 ] - [ -0.0005860300000000, -0.0000842700000000, -0.0018007700000000 ] - [ 0.0005860300000000, -0.0000842700000000, -0.0018007700000000 ] - [ 0.0000000000000000, -0.0001153000000000, -0.0010328400000000 ] - [ 0.0000000000000000, 0.0106556600000000, -0.0130381300000000 ] - [ -0.0003513900000000, -0.0002148600000000, 0.0010271000000000 ] - [ 0.0003513900000000, -0.0002148600000000, 0.0010271000000000 ] - [ 0.0000000000000000, 0.0000067100000000, 0.0007340500000000 ] - [ 0.0000000000000000, 0.0004659500000000, 0.0017303000000000 ] - [ -0.0000937700000000, 0.0006161300000000, -0.0022234000000000 ] - [ 0.0000937700000000, 0.0006161300000000, -0.0022234000000000 ] - [ 0.0000000000000000, -0.0005795800000000, -0.0006076100000000 ] - [ 0.0000000000000000, -0.0003785600000000, -0.0006309100000000 ] - [ 0.0000000000000000, 0.0000531900000000, 0.0009433400000000 ] - [ 0.0000000000000000, 0.0000313100000000, 0.0004783900000000 ] - [ 0.0000162500000000, -0.0000583400000000, 0.0005654700000000 ] - [ -0.0000162500000000, -0.0000583400000000, 0.0005654700000000 ] - [ 0.0000000000000000, 0.0013560800000000, -0.0008876800000000 ] - [ 0.0000000000000000, 0.0001283900000000, -0.0002770200000000 ] - [ 0.0005387100000000, -0.0006840200000000, -0.0000831100000000 ] - [ -0.0005387100000000, -0.0006840200000000, -0.0000831100000000 ] - [ -0.0006497200000000, 0.0002245300000000, 0.0007695600000000 ] - [ 0.0006497200000000, 0.0002245300000000, 0.0007695600000000 ] - [ 0.0000000000000000, -0.0003400900000000, 0.0003296900000000 ] - [ 0.0000000000000000, 0.0001695700000000, 0.0002501000000000 ] - [ 0.0001349200000000, 0.0001664200000000, 0.0003262900000000 ] - [ -0.0001349200000000, 0.0001664200000000, 0.0003262900000000 ] - [ 0.0000000000000000, -0.0000718200000000, 0.0003016800000000 ] - [ 0.0000000000000000, -0.0004542200000000, 0.0013514400000000 ] - [ -0.0006819700000000, -0.0006663900000000, -0.0000872000000000 ] - [ 0.0006819700000000, -0.0006663900000000, -0.0000872000000000 ] - [ 0.0000000000000000, 0.0000574300000000, -0.0002181700000000 ] - [ 0.0000000000000000, 0.0007751000000000, -0.0019571300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004292500000000, 0.0039618500000000, -0.0046512000000000 ] - [ 0.0008116600000000, -0.0003101000000000, 0.0003108500000000 ] - [ 0.0001548500000000, -0.0005360400000000, -0.0000324100000000 ] - [ -0.0001568100000000, 0.0003096700000000, 0.0002456100000000 ] - [ 0.0003996600000000, -0.0006079000000000, -0.0012704200000000 ] - [ 0.0001925600000000, 0.0006269600000000, 0.0007455000000000 ] - [ -0.0008585000000000, -0.0000363600000000, 0.0002541300000000 ] - [ 0.0002666300000000, -0.0000014200000000, -0.0000928800000000 ] - [ -0.0034461900000000, -0.0003731000000000, -0.0006544700000000 ] - [ 0.0008168300000000, 0.0001273600000000, 0.0000712300000000 ] - [ 0.0003695300000000, -0.0005664400000000, 0.0001366600000000 ] - [ 0.0002629900000000, 0.0005596600000000, -0.0000372000000000 ] - [ -0.0007809600000000, -0.0001701400000000, 0.0000303000000000 ] - [ 0.0003178200000000, 0.0000624600000000, -0.0000711600000000 ] - [ -0.0001354500000000, -0.0002555000000000, 0.0002154300000000 ] - [ 0.0000588700000000, 0.0001475800000000, -0.0002150900000000 ] - [ 0.0002760900000000, -0.0001957900000000, 0.0005366600000000 ] - [ 0.0002572100000000, 0.0000543400000000, -0.0003903800000000 ] - [ -0.0001164900000000, -0.0000030400000000, 0.0000311900000000 ] - [ 0.0002003800000000, -0.0000814900000000, -0.0000081400000000 ] - [ -0.0001839800000000, 0.0003170900000000, -0.0003514500000000 ] - [ 0.0001931200000000, 0.0000959500000000, 0.0002208500000000 ] - [ 0.0000679900000000, -0.0001538500000000, -0.0000778100000000 ] - [ -0.0000641200000000, 0.0001597300000000, -0.0000167800000000 ] - [ 0.0002760900000000, -0.0001957900000000, -0.0005366600000000 ] - [ 0.0002572100000000, 0.0000543400000000, 0.0003903800000000 ] - [ -0.0001164900000000, -0.0000030400000000, -0.0000311900000000 ] - [ 0.0002003800000000, -0.0000814900000000, 0.0000081400000000 ] - [ -0.0004292500000000, 0.0039618500000000, 0.0046512000000000 ] - [ 0.0008116600000000, -0.0003101000000000, -0.0003108500000000 ] - [ 0.0001548500000000, -0.0005360400000000, 0.0000324100000000 ] - [ -0.0001568100000000, 0.0003096700000000, -0.0002456100000000 ] - [ -0.0034461900000000, -0.0003731000000000, 0.0006544700000000 ] - [ 0.0008168300000000, 0.0001273600000000, -0.0000712300000000 ] - [ 0.0003695300000000, -0.0005664400000000, -0.0001366600000000 ] - [ 0.0002629900000000, 0.0005596600000000, 0.0000372000000000 ] - [ -0.0007809600000000, -0.0001701400000000, -0.0000303000000000 ] - [ 0.0003178200000000, 0.0000624600000000, 0.0000711600000000 ] - [ -0.0001354500000000, -0.0002555000000000, -0.0002154300000000 ] - [ 0.0000588700000000, 0.0001475800000000, 0.0002150900000000 ] - [ -0.0001839800000000, 0.0003170900000000, 0.0003514500000000 ] - [ 0.0001931200000000, 0.0000959500000000, -0.0002208500000000 ] - [ 0.0000679900000000, -0.0001538500000000, 0.0000778100000000 ] - [ -0.0000641200000000, 0.0001597300000000, 0.0000167800000000 ] - [ 0.0003996600000000, -0.0006079000000000, 0.0012704200000000 ] - [ 0.0001925600000000, 0.0006269600000000, -0.0007455000000000 ] - [ -0.0008585000000000, -0.0000363600000000, -0.0002541300000000 ] - [ 0.0002666300000000, -0.0000014200000000, 0.0000928800000000 ] - [ -0.0641415000000000, 0.0207929900000000, 0.0000000000000000 ] - [ 0.0018832400000000, -0.0002170700000000, 0.0000000000000000 ] - [ 0.0005261700000000, -0.0009998100000000, 0.0000000000000000 ] - [ 0.0002317800000000, 0.0009055100000000, 0.0000000000000000 ] - [ -0.0000753300000000, -0.0001236900000000, 0.0000000000000000 ] - [ 0.0000831900000000, -0.0000001600000000, 0.0000000000000000 ] - [ -0.0000513900000000, -0.0001373300000000, 0.0000000000000000 ] - [ 0.0000634200000000, -0.0000182000000000, 0.0000000000000000 ] - [ 0.0000753300000000, 0.0000582300000000, 0.0000000000000000 ] - [ 0.0000747000000000, 0.0000302300000000, 0.0000000000000000 ] - [ 0.0000536300000000, 0.0000107800000000, 0.0000000000000000 ] - [ 0.0000541600000000, 0.0000166200000000, 0.0000000000000000 ] - [ 0.0193067300000000, 0.0010306400000000, 0.0000000000000000 ] - [ 0.0043805700000000, 0.0005276800000000, 0.0000000000000000 ] - [ -0.0003367300000000, -0.0004106800000000, 0.0000000000000000 ] - [ -0.0003374500000000, 0.0001991400000000, 0.0000000000000000 ] - [ 0.0014350500000000, -0.0112273100000000, 0.0000000000000000 ] - [ 0.0009012000000000, 0.0005203300000000, 0.0000000000000000 ] - [ 0.0003674000000000, -0.0028531500000000, 0.0000000000000000 ] - [ 0.0003733900000000, 0.0008298400000000, 0.0000000000000000 ] - [ -0.0002627900000000, 0.0000812400000000, 0.0000000000000000 ] - [ 0.0001037100000000, 0.0000218400000000, 0.0000000000000000 ] - [ -0.0000372100000000, -0.0000597200000000, 0.0000000000000000 ] - [ -0.0000779800000000, 0.0001038900000000, 0.0000000000000000 ] - [ 0.0003404000000000, 0.0000442500000000, -0.0006770700000000 ] - [ -0.0003050800000000, -0.0000734300000000, 0.0000056900000000 ] - [ 0.0001281500000000, 0.0001778400000000, -0.0001482500000000 ] - [ -0.0001171300000000, -0.0001052600000000, -0.0002334300000000 ] - [ 0.0206627000000000, -0.0077738100000000, 0.0130678400000000 ] - [ -0.0023799700000000, -0.0005617600000000, 0.0007094500000000 ] - [ 0.0001593800000000, 0.0015313200000000, 0.0002637200000000 ] - [ -0.0001639900000000, -0.0008481600000000, -0.0001954900000000 ] - [ 0.0206627000000000, -0.0077738100000000, -0.0130678400000000 ] - [ -0.0023799700000000, -0.0005617600000000, -0.0007094500000000 ] - [ 0.0001593800000000, 0.0015313200000000, -0.0002637200000000 ] - [ -0.0001639900000000, -0.0008481600000000, 0.0001954900000000 ] - [ 0.0003404000000000, 0.0000442500000000, 0.0006770700000000 ] - [ -0.0003050800000000, -0.0000734300000000, -0.0000056900000000 ] - [ 0.0001281500000000, 0.0001778400000000, 0.0001482500000000 ] - [ -0.0001171300000000, -0.0001052600000000, 0.0002334300000000 ] - [ 0.0007166900000000, -0.0005224000000000, -0.0005518100000000 ] - [ -0.0008313300000000, 0.0005034100000000, 0.0005495200000000 ] - [ -0.0007885200000000, 0.0004447500000000, -0.0003196900000000 ] - [ 0.0007860300000000, -0.0012991800000000, 0.0007801600000000 ] - [ 0.0007166900000000, -0.0005224000000000, 0.0005518100000000 ] - [ -0.0008313300000000, 0.0005034100000000, -0.0005495200000000 ] - [ -0.0007885200000000, 0.0004447500000000, 0.0003196900000000 ] - [ 0.0007860300000000, -0.0012991800000000, -0.0007801600000000 ] - [ 0.0012760000000000, 0.0001540900000000, -0.0006046800000000 ] - [ -0.0011873700000000, -0.0005005100000000, 0.0009173200000000 ] - [ 0.0002464700000000, 0.0006946600000000, 0.0004818400000000 ] - [ -0.0002200700000000, -0.0002573900000000, -0.0000715700000000 ] - [ 0.0003128000000000, 0.0000634100000000, -0.0003178400000000 ] - [ -0.0002966800000000, -0.0000725200000000, 0.0002045800000000 ] - [ 0.0000376200000000, 0.0002164300000000, 0.0001226500000000 ] - [ -0.0000349500000000, -0.0001268100000000, 0.0000113800000000 ] - [ 0.0003128000000000, 0.0000634100000000, 0.0003178400000000 ] - [ -0.0002966800000000, -0.0000725200000000, -0.0002045800000000 ] - [ 0.0000376200000000, 0.0002164300000000, -0.0001226500000000 ] - [ -0.0000349500000000, -0.0001268100000000, -0.0000113800000000 ] - [ 0.0012760000000000, 0.0001540900000000, 0.0006046800000000 ] - [ -0.0011873700000000, -0.0005005100000000, -0.0009173200000000 ] - [ 0.0002464700000000, 0.0006946600000000, -0.0004818400000000 ] - [ -0.0002200700000000, -0.0002573900000000, 0.0000715700000000 ] - [ 0.0000829800000000, -0.0000805100000000, 0.0000000000000000 ] - [ -0.0000862100000000, 0.0000648500000000, 0.0000000000000000 ] - [ -0.0001341300000000, 0.0000638200000000, 0.0000000000000000 ] - [ 0.0001260500000000, -0.0000525600000000, 0.0000000000000000 ] - [ 0.0013627300000000, -0.0011401600000000, 0.0000000000000000 ] - [ -0.0014617600000000, 0.0010673000000000, 0.0000000000000000 ] - [ -0.0008263400000000, 0.0005082900000000, 0.0000000000000000 ] - [ 0.0027122300000000, 0.0008462700000000, 0.0000000000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004097400000000, -0.0040671300000000, 0.0045764600000000 ] - [ -0.0008166500000000, 0.0002084800000000, -0.0003929300000000 ] - [ -0.0001583900000000, 0.0004312300000000, -0.0000452100000000 ] - [ 0.0001562500000000, -0.0004136900000000, -0.0003258700000000 ] - [ -0.0005074100000000, 0.0006648300000000, 0.0011996100000000 ] - [ -0.0002743800000000, -0.0005831700000000, -0.0008294400000000 ] - [ 0.0007774700000000, 0.0000840300000000, -0.0003297300000000 ] - [ -0.0003544200000000, 0.0000535500000000, 0.0000160300000000 ] - [ 0.0035662500000000, 0.0004517900000000, 0.0006084600000000 ] - [ -0.0007304700000000, -0.0000746800000000, -0.0001518800000000 ] - [ -0.0002795200000000, 0.0006253600000000, -0.0002142300000000 ] - [ -0.0001766100000000, -0.0005070800000000, -0.0000398600000000 ] - [ 0.0006956800000000, 0.0001148200000000, -0.0001070700000000 ] - [ -0.0004087700000000, -0.0001174600000000, -0.0000044000000000 ] - [ 0.0000450400000000, 0.0002012700000000, -0.0002930600000000 ] - [ -0.0001478000000000, -0.0002037200000000, 0.0001388500000000 ] - [ -0.0001892800000000, 0.0001463400000000, -0.0004651200000000 ] - [ -0.0001733600000000, -0.0001044200000000, 0.0004692300000000 ] - [ 0.0002032100000000, -0.0000445600000000, 0.0000477300000000 ] - [ -0.0001137100000000, 0.0000312400000000, 0.0000839400000000 ] - [ 0.0001905100000000, -0.0002149300000000, 0.0002742400000000 ] - [ -0.0001916000000000, 0.0000085700000000, -0.0002985800000000 ] - [ -0.0000651500000000, 0.0002617900000000, 0.0000019700000000 ] - [ 0.0000678000000000, -0.0000556700000000, -0.0000605500000000 ] - [ -0.0001892800000000, 0.0001463400000000, 0.0004651200000000 ] - [ -0.0001733600000000, -0.0001044200000000, -0.0004692300000000 ] - [ 0.0002032100000000, -0.0000445600000000, -0.0000477300000000 ] - [ -0.0001137100000000, 0.0000312400000000, -0.0000839400000000 ] - [ 0.0004097400000000, -0.0040671300000000, -0.0045764600000000 ] - [ -0.0008166500000000, 0.0002084800000000, 0.0003929300000000 ] - [ -0.0001583900000000, 0.0004312300000000, 0.0000452100000000 ] - [ 0.0001562500000000, -0.0004136900000000, 0.0003258700000000 ] - [ 0.0035662500000000, 0.0004517900000000, -0.0006084600000000 ] - [ -0.0007304700000000, -0.0000746800000000, 0.0001518800000000 ] - [ -0.0002795200000000, 0.0006253600000000, 0.0002142300000000 ] - [ -0.0001766100000000, -0.0005070800000000, 0.0000398600000000 ] - [ 0.0006956800000000, 0.0001148200000000, 0.0001070700000000 ] - [ -0.0004087700000000, -0.0001174600000000, 0.0000044000000000 ] - [ 0.0000450400000000, 0.0002012700000000, 0.0002930600000000 ] - [ -0.0001478000000000, -0.0002037200000000, -0.0001388500000000 ] - [ 0.0001905100000000, -0.0002149300000000, -0.0002742400000000 ] - [ -0.0001916000000000, 0.0000085700000000, 0.0002985800000000 ] - [ -0.0000651500000000, 0.0002617900000000, -0.0000019700000000 ] - [ 0.0000678000000000, -0.0000556700000000, 0.0000605500000000 ] - [ -0.0005074100000000, 0.0006648300000000, -0.0011996100000000 ] - [ -0.0002743800000000, -0.0005831700000000, 0.0008294400000000 ] - [ 0.0007774700000000, 0.0000840300000000, 0.0003297300000000 ] - [ -0.0003544200000000, 0.0000535500000000, -0.0000160300000000 ] - [ 0.0628979200000000, -0.0200278100000000, 0.0000000000000000 ] - [ -0.0017523400000000, 0.0001389800000000, 0.0000000000000000 ] - [ -0.0003926500000000, 0.0009248000000000, 0.0000000000000000 ] - [ -0.0000994300000000, -0.0009888900000000, 0.0000000000000000 ] - [ 0.0000880600000000, -0.0000133600000000, 0.0000000000000000 ] - [ -0.0000722000000000, -0.0001375600000000, 0.0000000000000000 ] - [ 0.0000629000000000, 0.0000006300000000, 0.0000000000000000 ] - [ -0.0000515100000000, -0.0001195700000000, 0.0000000000000000 ] - [ 0.0000502200000000, -0.0000001000000000, 0.0000000000000000 ] - [ 0.0000491600000000, 0.0000283500000000, 0.0000000000000000 ] - [ 0.0000715800000000, 0.0000488400000000, 0.0000000000000000 ] - [ 0.0000705400000000, 0.0000415100000000, 0.0000000000000000 ] - [ -0.0189607000000000, -0.0010760300000000, 0.0000000000000000 ] - [ -0.0045656100000000, -0.0005912900000000, 0.0000000000000000 ] - [ 0.0002152800000000, 0.0003510600000000, 0.0000000000000000 ] - [ 0.0002149900000000, -0.0002580600000000, 0.0000000000000000 ] - [ -0.0014733900000000, 0.0112886900000000, 0.0000000000000000 ] - [ -0.0009151900000000, -0.0003909200000000, 0.0000000000000000 ] - [ -0.0003735600000000, 0.0030034800000000, 0.0000000000000000 ] - [ -0.0003872000000000, -0.0006899000000000, 0.0000000000000000 ] - [ 0.0001294800000000, -0.0000039200000000, 0.0000000000000000 ] - [ -0.0002397300000000, 0.0000565000000000, 0.0000000000000000 ] - [ -0.0000983900000000, 0.0001385300000000, 0.0000000000000000 ] - [ -0.0000560800000000, -0.0000265500000000, 0.0000000000000000 ] - [ -0.0003419000000000, -0.0000433000000000, 0.0002516200000000 ] - [ 0.0003093300000000, 0.0000727800000000, -0.0004336800000000 ] - [ -0.0001254500000000, -0.0001809700000000, -0.0002805900000000 ] - [ 0.0001190800000000, 0.0001053800000000, -0.0001946300000000 ] - [ -0.0201238500000000, 0.0073262800000000, -0.0126952700000000 ] - [ 0.0023904200000000, 0.0005710800000000, -0.0011520800000000 ] - [ -0.0001637700000000, -0.0015337900000000, -0.0006939500000000 ] - [ 0.0001662500000000, 0.0008486800000000, -0.0002351700000000 ] - [ -0.0201238500000000, 0.0073262800000000, 0.0126952700000000 ] - [ 0.0023904200000000, 0.0005710800000000, 0.0011520800000000 ] - [ -0.0001637700000000, -0.0015337900000000, 0.0006939500000000 ] - [ 0.0001662500000000, 0.0008486800000000, 0.0002351700000000 ] - [ -0.0003419000000000, -0.0000433000000000, -0.0002516200000000 ] - [ 0.0003093300000000, 0.0000727800000000, 0.0004336800000000 ] - [ -0.0001254500000000, -0.0001809700000000, 0.0002805900000000 ] - [ 0.0001190800000000, 0.0001053800000000, 0.0001946300000000 ] - [ -0.0007323200000000, 0.0005200700000000, 0.0005486900000000 ] - [ 0.0008383400000000, -0.0005046000000000, -0.0005501000000000 ] - [ 0.0007914400000000, -0.0004498200000000, 0.0003238700000000 ] - [ -0.0007870600000000, 0.0013083600000000, -0.0007882500000000 ] - [ -0.0007323200000000, 0.0005200700000000, -0.0005486900000000 ] - [ 0.0008383400000000, -0.0005046000000000, 0.0005501000000000 ] - [ 0.0007914400000000, -0.0004498200000000, -0.0003238700000000 ] - [ -0.0007870600000000, 0.0013083600000000, 0.0007882500000000 ] - [ -0.0013263300000000, -0.0001274900000000, 0.0006169200000000 ] - [ 0.0011905900000000, 0.0004982900000000, -0.0008387300000000 ] - [ -0.0002454400000000, -0.0007005600000000, -0.0004111300000000 ] - [ 0.0002205500000000, 0.0002603200000000, 0.0001440800000000 ] - [ -0.0003115600000000, -0.0000633500000000, 0.0003930900000000 ] - [ 0.0002977900000000, 0.0000731000000000, -0.0001351900000000 ] - [ -0.0000372900000000, -0.0002176400000000, -0.0000519600000000 ] - [ 0.0000358200000000, 0.0001261700000000, 0.0000597100000000 ] - [ -0.0003115600000000, -0.0000633500000000, -0.0003930900000000 ] - [ 0.0002977900000000, 0.0000731000000000, 0.0001351900000000 ] - [ -0.0000372900000000, -0.0002176400000000, 0.0000519600000000 ] - [ 0.0000358200000000, 0.0001261700000000, -0.0000597100000000 ] - [ -0.0013263300000000, -0.0001274900000000, -0.0006169200000000 ] - [ 0.0011905900000000, 0.0004982900000000, 0.0008387300000000 ] - [ -0.0002454400000000, -0.0007005600000000, 0.0004111300000000 ] - [ 0.0002205500000000, 0.0002603200000000, -0.0001440800000000 ] - [ -0.0000871200000000, 0.0000825600000000, 0.0000000000000000 ] - [ 0.0000842300000000, -0.0000630700000000, 0.0000000000000000 ] - [ 0.0001315000000000, -0.0000626000000000, 0.0000000000000000 ] - [ -0.0001293600000000, 0.0000550100000000, 0.0000000000000000 ] - [ -0.0014032500000000, 0.0010858400000000, 0.0000000000000000 ] - [ 0.0014688800000000, -0.0010625800000000, 0.0000000000000000 ] - [ 0.0008330500000000, -0.0005165900000000, 0.0000000000000000 ] - [ -0.0026881800000000, -0.0007876000000000, 0.0000000000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0038256100000000, -0.0069511400000000, 0.0073495600000000 ] - [ 0.0005081500000000, -0.0000106500000000, -0.0002690400000000 ] - [ -0.0000740200000000, 0.0000086600000000, -0.0002454900000000 ] - [ 0.0002695400000000, 0.0008762700000000, -0.0005850000000000 ] - [ -0.0007348500000000, 0.0004242700000000, -0.0002845100000000 ] - [ 0.0011471500000000, 0.0001917300000000, -0.0004946600000000 ] - [ 0.0004075300000000, -0.0010893300000000, -0.0004946600000000 ] - [ -0.0000364700000000, 0.0000210500000000, -0.0002198700000000 ] - [ 0.0041070600000000, 0.0067886500000000, 0.0073495600000000 ] - [ -0.0000445100000000, 0.0000597700000000, -0.0002454900000000 ] - [ 0.0002633000000000, -0.0004347400000000, -0.0002690400000000 ] - [ -0.0006241000000000, -0.0006715600000000, -0.0005850000000000 ] - [ -0.0005253800000000, 0.0001434800000000, 0.0011934100000000 ] - [ -0.0000807300000000, -0.0000316400000000, 0.0002231700000000 ] - [ 0.0000110800000000, -0.0002252400000000, 0.0003227300000000 ] - [ -0.0003645700000000, -0.0002398800000000, 0.0003758400000000 ] - [ 0.0004249900000000, -0.0002453700000000, 0.0006868700000000 ] - [ -0.0008600900000000, -0.0000182400000000, 0.0011334200000000 ] - [ -0.0004142500000000, 0.0007539700000000, 0.0011334200000000 ] - [ -0.0000250400000000, 0.0000144600000000, 0.0002720800000000 ] - [ -0.0003869500000000, 0.0003832500000000, 0.0011934100000000 ] - [ 0.0002006000000000, 0.0001030200000000, 0.0003227300000000 ] - [ -0.0000129700000000, 0.0000857300000000, 0.0002231700000000 ] - [ 0.0000254600000000, 0.0004356600000000, 0.0003758400000000 ] - [ -0.0003424600000000, 0.0001977200000000, 0.0006101900000000 ] - [ 0.0009469700000000, -0.0000303200000000, 0.0010555200000000 ] - [ 0.0004997400000000, -0.0008049400000000, 0.0010555200000000 ] - [ 0.0000986500000000, -0.0000569600000000, 0.0001833000000000 ] - [ 0.0038819000000000, 0.0069395200000000, 0.0075224900000000 ] - [ -0.0005151400000000, -0.0000976600000000, -0.0001934900000000 ] - [ 0.0000703800000000, -0.0001070600000000, -0.0001665100000000 ] - [ -0.0002736100000000, -0.0009853300000000, -0.0005113400000000 ] - [ -0.0040688500000000, -0.0068315800000000, 0.0075224900000000 ] - [ 0.0001279100000000, -0.0000074200000000, -0.0001665100000000 ] - [ -0.0001730000000000, 0.0004949500000000, -0.0001934900000000 ] - [ 0.0007165200000000, 0.0007296200000000, -0.0005113400000000 ] - [ 0.0004391900000000, -0.0001952700000000, 0.0012723200000000 ] - [ -0.0000101700000000, -0.0000246700000000, 0.0003027300000000 ] - [ -0.0000951800000000, 0.0001739400000000, 0.0004075100000000 ] - [ 0.0002840600000000, 0.0001902100000000, 0.0004632200000000 ] - [ 0.0003887000000000, -0.0002827100000000, 0.0012723200000000 ] - [ -0.0001982300000000, -0.0000045500000000, 0.0004075100000000 ] - [ 0.0000162700000000, 0.0000211400000000, 0.0003027300000000 ] - [ -0.0000227000000000, -0.0003411000000000, 0.0004632200000000 ] - [ 0.0006358000000000, -0.0003670800000000, -0.0002264400000000 ] - [ -0.0012352100000000, -0.0001448400000000, -0.0004189400000000 ] - [ -0.0004921700000000, 0.0011421400000000, -0.0004189400000000 ] - [ -0.0000520500000000, 0.0000300500000000, -0.0001448800000000 ] - [ -0.0006045200000000, 0.0003490200000000, -0.0495181000000000 ] - [ 0.0000503100000000, -0.0000303100000000, -0.0006388100000000 ] - [ 0.0000514000000000, -0.0000284100000000, -0.0006388100000000 ] - [ 0.0000512300000000, -0.0000295800000000, -0.0007110700000000 ] - [ 0.0000057300000000, -0.0000531000000000, 0.0008263100000000 ] - [ 0.0000060600000000, -0.0000525500000000, 0.0006409500000000 ] - [ 0.0000062900000000, -0.0000541300000000, 0.0008258200000000 ] - [ 0.0000055900000000, -0.0000435900000000, 0.0004891900000000 ] - [ 0.0000488500000000, 0.0000215900000000, 0.0008263100000000 ] - [ 0.0000500300000000, 0.0000216200000000, 0.0008258200000000 ] - [ 0.0000485400000000, 0.0000210300000000, 0.0006409500000000 ] - [ 0.0000405400000000, 0.0000169500000000, 0.0004891900000000 ] - [ -0.0000841400000000, -0.0000138100000000, -0.0096117000000000 ] - [ -0.0000342000000000, -0.0000182100000000, -0.0017003500000000 ] - [ -0.0000460400000000, -0.0000203900000000, -0.0006843500000000 ] - [ -0.0000474500000000, -0.0000189000000000, -0.0006844200000000 ] - [ -0.0000301100000000, 0.0000797800000000, -0.0096117000000000 ] - [ -0.0000053600000000, 0.0000500600000000, -0.0006843500000000 ] - [ -0.0000013300000000, 0.0000387300000000, -0.0017003500000000 ] - [ -0.0000073600000000, 0.0000505400000000, -0.0006844200000000 ] - [ -0.0000549500000000, 0.0000317300000000, 0.0011009600000000 ] - [ -0.0000537000000000, 0.0000307000000000, 0.0005072800000000 ] - [ -0.0000534300000000, 0.0000311500000000, 0.0005072800000000 ] - [ -0.0000463200000000, 0.0000267500000000, 0.0005367300000000 ] - [ -0.0002933800000000, 0.0001693800000000, -0.0021329800000000 ] - [ 0.0003550700000000, -0.0000842600000000, -0.0013271300000000 ] - [ 0.0002505100000000, -0.0002653700000000, -0.0013271300000000 ] - [ -0.0001047900000000, 0.0000605000000000, -0.0010906500000000 ] - [ 0.0066131000000000, -0.0038180700000000, 0.0178527500000000 ] - [ 0.0005833600000000, 0.0000653400000000, 0.0011391100000000 ] - [ 0.0002350900000000, -0.0005378700000000, 0.0011391100000000 ] - [ -0.0002055100000000, 0.0001186500000000, 0.0010046800000000 ] - [ -0.0058087900000000, 0.0033537000000000, 0.0175991700000000 ] - [ -0.0005838400000000, -0.0000626400000000, 0.0015512100000000 ] - [ -0.0002376700000000, 0.0005369400000000, 0.0015512100000000 ] - [ 0.0002056100000000, -0.0001187100000000, 0.0014194500000000 ] - [ 0.0002952000000000, -0.0001704400000000, -0.0017122200000000 ] - [ -0.0003547600000000, 0.0000853500000000, -0.0009033500000000 ] - [ -0.0002512900000000, 0.0002645500000000, -0.0009033500000000 ] - [ 0.0001076000000000, -0.0000621200000000, -0.0006626900000000 ] - [ -0.0024237600000000, -0.0018195200000000, -0.0018978100000000 ] - [ 0.0005752500000000, -0.0003321200000000, -0.0003794700000000 ] - [ -0.0005003800000000, 0.0002889000000000, -0.0002182100000000 ] - [ 0.0003638700000000, 0.0030088000000000, -0.0018978100000000 ] - [ 0.0024391800000000, 0.0018299400000000, -0.0019006400000000 ] - [ -0.0005727500000000, 0.0003306800000000, -0.0003710800000000 ] - [ 0.0005044000000000, -0.0002912100000000, -0.0002140200000000 ] - [ -0.0003651800000000, -0.0030273600000000, -0.0019006400000000 ] - [ -0.0000153900000000, 0.0000088900000000, 0.0026360000000000 ] - [ 0.0007902900000000, 0.0001055600000000, 0.0004035100000000 ] - [ 0.0003037300000000, -0.0007371900000000, 0.0004035100000000 ] - [ -0.0000845500000000, 0.0000488200000000, 0.0003406600000000 ] - [ -0.0003912400000000, 0.0002258800000000, -0.0013815800000000 ] - [ 0.0002215800000000, 0.0000613000000000, -0.0003869200000000 ] - [ 0.0000577000000000, -0.0002225500000000, -0.0003869200000000 ] - [ -0.0000480100000000, 0.0000277200000000, -0.0003281000000000 ] - [ 0.0003881400000000, -0.0002240900000000, -0.0014556000000000 ] - [ -0.0002194100000000, -0.0000608100000000, -0.0004643000000000 ] - [ -0.0000570400000000, 0.0002204200000000, -0.0004643000000000 ] - [ 0.0000480100000000, -0.0000277200000000, -0.0004062600000000 ] - [ -0.0000896000000000, 0.0000517300000000, 0.0027034500000000 ] - [ -0.0007894500000000, -0.0001018800000000, 0.0003352900000000 ] - [ -0.0003064900000000, 0.0007346200000000, 0.0003352900000000 ] - [ 0.0000846900000000, -0.0000489000000000, 0.0002684800000000 ] - [ -0.0000012000000000, 0.0000013900000000, -0.0007951800000000 ] - [ -0.0000018000000000, 0.0000010400000000, -0.0004982300000000 ] - [ -0.0000013100000000, 0.0000007600000000, -0.0005191300000000 ] - [ -0.0000018000000000, 0.0000003400000000, -0.0007951800000000 ] - [ 0.0000000200000000, -0.0000013200000000, 0.0024301500000000 ] - [ 0.0000057500000000, -0.0000033200000000, 0.0007411500000000 ] - [ 0.0000018200000000, -0.0000010500000000, 0.0007365500000000 ] - [ 0.0000011600000000, 0.0000006400000000, 0.0024301500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009760500000000, 0.0015583800000000, -0.0028530200000000 ] - [ -0.0009775000000000, -0.0016693000000000, 0.0027734600000000 ] - [ 0.0001659700000000, -0.0000527600000000, -0.0000379000000000 ] - [ -0.0000652600000000, -0.0000560800000000, -0.0000366700000000 ] - [ -0.0008044100000000, 0.0005620000000000, -0.0002930400000000 ] - [ 0.0007574600000000, -0.0006426500000000, 0.0001657200000000 ] - [ 0.0018490900000000, -0.0019919200000000, -0.0026519700000000 ] - [ -0.0011252500000000, 0.0006115800000000, 0.0006579500000000 ] - [ 0.0008623400000000, 0.0006979300000000, -0.0002289400000000 ] - [ -0.0007167700000000, -0.0005079200000000, 0.0002141500000000 ] - [ 0.0019407500000000, 0.0020467400000000, 0.0025800200000000 ] - [ -0.0010356000000000, -0.0005604600000000, -0.0007330500000000 ] - [ 0.0001016500000000, -0.0010402100000000, 0.0016614200000000 ] - [ -0.0008118600000000, -0.0000340100000000, -0.0004602600000000 ] - [ -0.0001924500000000, 0.0002735800000000, -0.0000031300000000 ] - [ 0.0001008800000000, -0.0003537100000000, -0.0001026100000000 ] - [ 0.0204851700000000, -0.0087650600000000, -0.0111108900000000 ] - [ -0.0039166600000000, 0.0003620200000000, 0.0005680100000000 ] - [ 0.0002486600000000, 0.0007930600000000, -0.0000073800000000 ] - [ -0.0001232800000000, -0.0009042700000000, 0.0000189100000000 ] - [ 0.0018962400000000, 0.0000517800000000, -0.0000372900000000 ] - [ -0.0006664000000000, 0.0000553000000000, -0.0000350400000000 ] - [ -0.0000217900000000, 0.0006848500000000, -0.0003956200000000 ] - [ -0.0000200300000000, -0.0005775000000000, 0.0003250200000000 ] - [ 0.0001773400000000, 0.0009881200000000, -0.0017425900000000 ] - [ -0.0007194600000000, -0.0000206400000000, 0.0003909700000000 ] - [ 0.0001938200000000, 0.0002982700000000, 0.0000284400000000 ] - [ -0.0001013800000000, -0.0003261500000000, -0.0000695400000000 ] - [ -0.0000376200000000, 0.0000198300000000, 0.0003000000000000 ] - [ -0.0000390000000000, -0.0001278600000000, -0.0002286300000000 ] - [ 0.0000178300000000, -0.0000533600000000, 0.0000350200000000 ] - [ -0.0000057000000000, -0.0000542800000000, 0.0000361800000000 ] - [ 0.0003114200000000, 0.0001805600000000, 0.0000684600000000 ] - [ -0.0002246000000000, -0.0001386300000000, -0.0000376800000000 ] - [ 0.0003555000000000, 0.0002508200000000, -0.0001964300000000 ] - [ -0.0002204900000000, -0.0001232800000000, 0.0001696300000000 ] - [ 0.0214711800000000, 0.0095248200000000, 0.0121979800000000 ] - [ -0.0040054300000000, -0.0004220600000000, -0.0005033300000000 ] - [ -0.0002122500000000, 0.0008579100000000, 0.0000547700000000 ] - [ 0.0001442200000000, -0.0008562300000000, 0.0000747200000000 ] - [ 0.0051442000000000, 0.0001220700000000, -0.0000110600000000 ] - [ -0.0016938900000000, 0.0000548500000000, 0.0000362300000000 ] - [ -0.0008287900000000, 0.0034372700000000, -0.0005415600000000 ] - [ -0.0008288200000000, -0.0033307900000000, 0.0006117700000000 ] - [ -0.0003137900000000, 0.0001930900000000, 0.0001115700000000 ] - [ 0.0002204100000000, -0.0001267200000000, 0.0000045100000000 ] - [ 0.0002663100000000, -0.0001965000000000, 0.0002683600000000 ] - [ -0.0003104700000000, 0.0001768400000000, -0.0000955900000000 ] - [ 0.0004120700000000, 0.0000030500000000, -0.0002940200000000 ] - [ -0.0002402000000000, -0.0001096600000000, 0.0003541300000000 ] - [ 0.0001960500000000, 0.0001373600000000, 0.0002504900000000 ] - [ -0.0000500200000000, -0.0001447400000000, -0.0001064700000000 ] - [ 0.0073245600000000, -0.0001352700000000, 0.0000286300000000 ] - [ -0.0016280800000000, -0.0000702400000000, 0.0000011800000000 ] - [ -0.0002685500000000, 0.0017173900000000, 0.0003495400000000 ] - [ -0.0002702500000000, -0.0018516800000000, -0.0003454600000000 ] - [ 0.0202108900000000, 0.0073735500000000, 0.0058444000000000 ] - [ -0.0023250200000000, -0.0000319500000000, 0.0005851200000000 ] - [ -0.0001019700000000, 0.0008751100000000, -0.0002069800000000 ] - [ 0.0002267000000000, -0.0008728500000000, 0.0002360400000000 ] - [ -0.0003708200000000, 0.0000407600000000, -0.0003552500000000 ] - [ 0.0002784500000000, -0.0000723200000000, 0.0002951100000000 ] - [ 0.0000638800000000, -0.0002066400000000, -0.0002503800000000 ] - [ -0.0001803200000000, 0.0000745400000000, 0.0001068900000000 ] - [ -0.0000032800000000, 0.0003219900000000, -0.0001048000000000 ] - [ -0.0000044600000000, -0.0001830300000000, 0.0001036000000000 ] - [ 0.0004104000000000, 0.0000704700000000, -0.0000001800000000 ] - [ -0.0003051400000000, 0.0000683700000000, -0.0000015100000000 ] - [ 0.0205672100000000, -0.0077159500000000, -0.0065758900000000 ] - [ -0.0024503400000000, 0.0001024800000000, -0.0005809000000000 ] - [ 0.0000903100000000, 0.0009446500000000, -0.0002357300000000 ] - [ -0.0002338000000000, -0.0008108700000000, 0.0002049200000000 ] - [ -0.0978546400000000, -0.0004234900000000, -0.0004785600000000 ] - [ 0.0048128700000000, 0.0000040600000000, -0.0002157600000000 ] - [ -0.0000318700000000, -0.0027966000000000, 0.0002923900000000 ] - [ -0.0000271700000000, 0.0027902100000000, -0.0007159200000000 ] - [ -0.0000251600000000, -0.0002869600000000, -0.0002176200000000 ] - [ -0.0000230800000000, 0.0002866600000000, -0.0002079100000000 ] - [ -0.0005208300000000, -0.0000005200000000, -0.0002121700000000 ] - [ 0.0003986800000000, 0.0000004200000000, -0.0002127400000000 ] - [ 0.0000315900000000, -0.0013155500000000, 0.0016133000000000 ] - [ 0.0000395200000000, 0.0013138300000000, -0.0011855400000000 ] - [ -0.0022414800000000, 0.0000001900000000, 0.0002132000000000 ] - [ 0.0011147800000000, 0.0000029100000000, 0.0002128600000000 ] - [ -0.0165283800000000, 0.0000227300000000, 0.0002605400000000 ] - [ 0.0025893500000000, 0.0000003500000000, 0.0002067600000000 ] - [ 0.0000116900000000, -0.0014879300000000, 0.0001892600000000 ] - [ 0.0000109100000000, 0.0014887900000000, 0.0002329400000000 ] - [ -0.0012046400000000, 0.0000268100000000, -0.0000180500000000 ] - [ 0.0013505800000000, -0.0000036000000000, 0.0000024100000000 ] - [ 0.0078661000000000, -0.0052315000000000, -0.0068535300000000 ] - [ 0.0078705900000000, 0.0052452800000000, 0.0068698800000000 ] - [ -0.0005118900000000, 0.0000011200000000, 0.0000002700000000 ] - [ 0.0005253400000000, -0.0000014300000000, -0.0000012000000000 ] - [ 0.0003765900000000, -0.0005115600000000, 0.0009448000000000 ] - [ 0.0003697400000000, 0.0005105100000000, -0.0009464400000000 ] - [ -0.0035436400000000, -0.0000033600000000, 0.0000241200000000 ] - [ 0.0013505800000000, 0.0000004100000000, 0.0000370700000000 ] - [ 0.0000628300000000, -0.0007426400000000, -0.0000698700000000 ] - [ 0.0000643200000000, 0.0007434500000000, 0.0001406500000000 ] - [ 0.0009137500000000, -0.0008835300000000, -0.0016603900000000 ] - [ 0.0009162900000000, 0.0008821900000000, 0.0017263500000000 ] - [ -0.0006141400000000, -0.0000038700000000, 0.0000385800000000 ] - [ 0.0005449800000000, 0.0000013800000000, 0.0000340400000000 ] - [ 0.0056042000000000, -0.0054263200000000, 0.0023774500000000 ] - [ 0.0055675100000000, 0.0053744400000000, -0.0024227700000000 ] - [ -0.0037672700000000, -0.0000126700000000, -0.0000417000000000 ] - [ 0.0012429000000000, 0.0000028400000000, -0.0000347100000000 ] - [ -0.0004812100000000, 0.0000002500000000, -0.0000349900000000 ] - [ 0.0004121500000000, -0.0000000700000000, -0.0000359700000000 ] - [ 0.0000083500000000, -0.0002331000000000, -0.0000479000000000 ] - [ 0.0000081400000000, 0.0002332600000000, -0.0000233800000000 ] - [ -0.0026430200000000, 0.0000098900000000, 0.0000062200000000 ] - [ 0.0007570900000000, -0.0000013700000000, -0.0000014900000000 ] - [ 0.0039964300000000, -0.0038214100000000, 0.0032277000000000 ] - [ 0.0040132100000000, 0.0038552700000000, -0.0032543300000000 ] - [ -0.0002057600000000, -0.0000005000000000, -0.0000010300000000 ] - [ 0.0002021400000000, -0.0000013600000000, 0.0000002700000000 ] - [ 0.0000642200000000, -0.0001564100000000, -0.0004533000000000 ] - [ 0.0000629800000000, 0.0001546000000000, 0.0004536400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014432300000000, 0.0008732300000000, -0.0017107300000000 ] - [ 0.0014432300000000, 0.0008732300000000, -0.0017107300000000 ] - [ 0.0000000000000000, -0.0005864700000000, -0.0000159100000000 ] - [ 0.0000000000000000, 0.0005458100000000, -0.0004169400000000 ] - [ -0.0005079000000000, 0.0002932300000000, -0.0000159100000000 ] - [ 0.0014778500000000, 0.0008132500000000, -0.0017107300000000 ] - [ 0.0000346300000000, -0.0016864800000000, -0.0017107300000000 ] - [ 0.0004726800000000, -0.0002729000000000, -0.0004169400000000 ] - [ -0.0014778500000000, 0.0008132500000000, -0.0017107300000000 ] - [ 0.0005079000000000, 0.0002932300000000, -0.0000159100000000 ] - [ -0.0000346300000000, -0.0016864800000000, -0.0017107300000000 ] - [ -0.0004726800000000, -0.0002729000000000, -0.0004169400000000 ] - [ 0.0031554900000000, 0.0018218200000000, -0.0039691200000000 ] - [ -0.0007756500000000, 0.0000393100000000, -0.0001784800000000 ] - [ 0.0001067900000000, 0.0000616500000000, -0.0002224500000000 ] - [ -0.0003537800000000, -0.0006913900000000, -0.0001784800000000 ] - [ -0.0117704700000000, 0.0067956800000000, 0.0141999700000000 ] - [ -0.0020811600000000, 0.0004517500000000, 0.0017070000000000 ] - [ -0.0014318100000000, 0.0015764600000000, 0.0017070000000000 ] - [ 0.0000052400000000, -0.0000030300000000, 0.0007959600000000 ] - [ 0.0000000000000000, -0.0036436500000000, -0.0039691200000000 ] - [ 0.0000000000000000, -0.0001233100000000, -0.0002224500000000 ] - [ -0.0004218700000000, 0.0006520800000000, -0.0001784800000000 ] - [ 0.0004218700000000, 0.0006520800000000, -0.0001784800000000 ] - [ -0.0031554900000000, 0.0018218200000000, -0.0039691200000000 ] - [ 0.0007756500000000, 0.0000393100000000, -0.0001784800000000 ] - [ 0.0003537800000000, -0.0006913900000000, -0.0001784800000000 ] - [ -0.0001067900000000, 0.0000616500000000, -0.0002224500000000 ] - [ 0.0002842000000000, -0.0005862600000000, -0.0014098900000000 ] - [ -0.0002842000000000, -0.0005862600000000, -0.0014098900000000 ] - [ 0.0000000000000000, -0.0000924400000000, -0.0008255900000000 ] - [ 0.0000000000000000, -0.0004387600000000, -0.0007816100000000 ] - [ 0.0006498100000000, 0.0000470100000000, -0.0014098900000000 ] - [ 0.0000800500000000, 0.0000462200000000, -0.0008255900000000 ] - [ 0.0003656200000000, 0.0005392500000000, -0.0014098900000000 ] - [ 0.0003799800000000, 0.0002193800000000, -0.0007816100000000 ] - [ 0.0117704700000000, 0.0067956800000000, 0.0141999700000000 ] - [ 0.0020811600000000, 0.0004517500000000, 0.0017070000000000 ] - [ -0.0000052400000000, -0.0000030300000000, 0.0007959600000000 ] - [ 0.0014318100000000, 0.0015764600000000, 0.0017070000000000 ] - [ 0.0000000000000000, -0.0135913600000000, 0.0141999700000000 ] - [ 0.0000000000000000, 0.0000060500000000, 0.0007959600000000 ] - [ 0.0006493500000000, -0.0020282200000000, 0.0017070000000000 ] - [ -0.0006493500000000, -0.0020282200000000, 0.0017070000000000 ] - [ -0.0000800500000000, 0.0000462200000000, -0.0008255900000000 ] - [ -0.0006498100000000, 0.0000470100000000, -0.0014098900000000 ] - [ -0.0003656200000000, 0.0005392500000000, -0.0014098900000000 ] - [ -0.0003799800000000, 0.0002193800000000, -0.0007816100000000 ] - [ -0.0004022700000000, 0.0002322500000000, -0.0019266400000000 ] - [ 0.0002857200000000, 0.0000127100000000, -0.0011174500000000 ] - [ 0.0001318500000000, -0.0002538000000000, -0.0011174500000000 ] - [ 0.0000463800000000, -0.0000267800000000, -0.0008778600000000 ] - [ 0.0000000000000000, -0.0144368000000000, 0.0173950700000000 ] - [ 0.0000000000000000, -0.0000978200000000, 0.0012109900000000 ] - [ 0.0004519200000000, -0.0008893600000000, 0.0013440900000000 ] - [ -0.0004519200000000, -0.0008893600000000, 0.0013440900000000 ] - [ 0.0125026400000000, 0.0072184000000000, 0.0173950700000000 ] - [ 0.0009961700000000, 0.0000533100000000, 0.0013440900000000 ] - [ 0.0000847100000000, 0.0000489100000000, 0.0012109900000000 ] - [ 0.0005442500000000, 0.0008360500000000, 0.0013440900000000 ] - [ -0.0002857200000000, 0.0000127100000000, -0.0011174500000000 ] - [ 0.0004022700000000, 0.0002322500000000, -0.0019266400000000 ] - [ -0.0001318500000000, -0.0002538000000000, -0.0011174500000000 ] - [ -0.0000463800000000, -0.0000267800000000, -0.0008778600000000 ] - [ -0.0001538700000000, 0.0002410900000000, -0.0011174500000000 ] - [ 0.0001538700000000, 0.0002410900000000, -0.0011174500000000 ] - [ 0.0000000000000000, -0.0004645100000000, -0.0019266400000000 ] - [ 0.0000000000000000, 0.0000535500000000, -0.0008778600000000 ] - [ -0.0125026400000000, 0.0072184000000000, 0.0173950700000000 ] - [ -0.0009961700000000, 0.0000533100000000, 0.0013440900000000 ] - [ -0.0005442500000000, 0.0008360500000000, 0.0013440900000000 ] - [ -0.0000847100000000, 0.0000489100000000, 0.0012109900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1254459900000000 ] - [ 0.0000000000000000, -0.0005804500000000, -0.0036795000000000 ] - [ 0.0005026900000000, 0.0002902300000000, -0.0036795000000000 ] - [ -0.0005026900000000, 0.0002902300000000, -0.0036795000000000 ] - [ 0.0000068400000000, -0.0000039500000000, 0.0023348900000000 ] - [ -0.0000068400000000, -0.0000039500000000, 0.0023348900000000 ] - [ 0.0000000000000000, 0.0000078900000000, 0.0023348900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015031500000000 ] - [ 0.0014027800000000, -0.0008099000000000, 0.0024713400000000 ] - [ -0.0014027800000000, -0.0008099000000000, 0.0024713400000000 ] - [ 0.0000000000000000, 0.0016197900000000, 0.0024713400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015655500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0339097900000000 ] - [ 0.0000000000000000, -0.0000258900000000, -0.0004761300000000 ] - [ 0.0000224200000000, 0.0000129500000000, -0.0004761300000000 ] - [ -0.0000224200000000, 0.0000129500000000, -0.0004761300000000 ] - [ 0.0000000000000000, -0.0073445400000000, 0.0031407400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007034400000000 ] - [ -0.0063605600000000, 0.0036722700000000, 0.0031407400000000 ] - [ 0.0063605600000000, 0.0036722700000000, 0.0031407400000000 ] - [ 0.0000000000000000, 0.0021173900000000, 0.0025354000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010975000000000 ] - [ 0.0018337200000000, -0.0010587000000000, 0.0025354000000000 ] - [ -0.0018337200000000, -0.0010587000000000, 0.0025354000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082420800000000 ] - [ 0.0000000000000000, -0.0001010800000000, 0.0003963800000000 ] - [ 0.0000875300000000, 0.0000505400000000, 0.0003963800000000 ] - [ -0.0000875300000000, 0.0000505400000000, 0.0003963800000000 ] - [ -0.0018762600000000, 0.0010832600000000, 0.0016156600000000 ] - [ 0.0018762600000000, 0.0010832600000000, 0.0016156600000000 ] - [ 0.0000000000000000, -0.0021665200000000, 0.0016156600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001339000000000 ] - [ 0.0024673300000000, -0.0014245200000000, -0.0036388600000000 ] - [ -0.0024673300000000, -0.0014245200000000, -0.0036388600000000 ] - [ 0.0000000000000000, 0.0028490300000000, -0.0036388600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011762600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021679000000000 ] - [ 0.0000000000000000, -0.0000173300000000, 0.0008839300000000 ] - [ 0.0000150100000000, 0.0000086600000000, 0.0008839300000000 ] - [ -0.0000150100000000, 0.0000086600000000, 0.0008839300000000 ] - [ 0.0000000000000000, 0.0041363900000000, -0.0024221500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010036700000000 ] - [ 0.0035822200000000, -0.0020682000000000, -0.0024221500000000 ] - [ -0.0035822200000000, -0.0020682000000000, -0.0024221500000000 ] - [ 0.0000000000000000, -0.0003166200000000, 0.0013117300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007843400000000 ] - [ -0.0002742000000000, 0.0001583100000000, 0.0013117300000000 ] - [ 0.0002742000000000, 0.0001583100000000, 0.0013117300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014378600000000, -0.0009749000000000, 0.0016409700000000 ] - [ -0.0014378600000000, -0.0009749000000000, 0.0016409700000000 ] - [ 0.0000000000000000, 0.0004932500000000, -0.0000602600000000 ] - [ 0.0000000000000000, -0.0006355300000000, 0.0003388500000000 ] - [ 0.0004271700000000, -0.0002466300000000, -0.0000602600000000 ] - [ -0.0015632200000000, -0.0007577700000000, 0.0016409700000000 ] - [ -0.0001253600000000, 0.0017326700000000, 0.0016409700000000 ] - [ -0.0005503800000000, 0.0003177600000000, 0.0003388500000000 ] - [ 0.0015632200000000, -0.0007577700000000, 0.0016409700000000 ] - [ -0.0004271700000000, -0.0002466300000000, -0.0000602600000000 ] - [ 0.0001253600000000, 0.0017326700000000, 0.0016409700000000 ] - [ 0.0005503800000000, 0.0003177600000000, 0.0003388500000000 ] - [ -0.0032435100000000, -0.0018726400000000, 0.0038957800000000 ] - [ 0.0007019100000000, -0.0000836700000000, 0.0000928500000000 ] - [ -0.0001838700000000, -0.0001061600000000, 0.0001387900000000 ] - [ 0.0002784900000000, 0.0006497100000000, 0.0000928500000000 ] - [ 0.0111932400000000, -0.0064624200000000, -0.0138958600000000 ] - [ 0.0021663800000000, -0.0004982700000000, -0.0016274400000000 ] - [ 0.0015147100000000, -0.0016270000000000, -0.0016274400000000 ] - [ 0.0000697000000000, -0.0000402400000000, -0.0007132700000000 ] - [ 0.0000000000000000, 0.0037452800000000, 0.0038957800000000 ] - [ 0.0000000000000000, 0.0002123200000000, 0.0001387900000000 ] - [ 0.0004234200000000, -0.0005660400000000, 0.0000928500000000 ] - [ -0.0004234200000000, -0.0005660400000000, 0.0000928500000000 ] - [ 0.0032435100000000, -0.0018726400000000, 0.0038957800000000 ] - [ -0.0007019100000000, -0.0000836700000000, 0.0000928500000000 ] - [ -0.0002784900000000, 0.0006497100000000, 0.0000928500000000 ] - [ 0.0001838700000000, -0.0001061600000000, 0.0001387900000000 ] - [ -0.0002864700000000, 0.0005085400000000, 0.0014950000000000 ] - [ 0.0002864700000000, 0.0005085400000000, 0.0014950000000000 ] - [ 0.0000000000000000, 0.0000121700000000, 0.0009085600000000 ] - [ 0.0000000000000000, 0.0003651000000000, 0.0008695000000000 ] - [ -0.0005836500000000, -0.0000061800000000, 0.0014950000000000 ] - [ -0.0000105400000000, -0.0000060800000000, 0.0009085600000000 ] - [ -0.0002971700000000, -0.0005023600000000, 0.0014950000000000 ] - [ -0.0003161800000000, -0.0001825500000000, 0.0008695000000000 ] - [ -0.0111932400000000, -0.0064624200000000, -0.0138958600000000 ] - [ -0.0021663800000000, -0.0004982700000000, -0.0016274400000000 ] - [ -0.0000697000000000, -0.0000402400000000, -0.0007132700000000 ] - [ -0.0015147100000000, -0.0016270000000000, -0.0016274400000000 ] - [ 0.0000000000000000, 0.0129248400000000, -0.0138958600000000 ] - [ 0.0000000000000000, 0.0000804800000000, -0.0007132700000000 ] - [ -0.0006516700000000, 0.0021252700000000, -0.0016274400000000 ] - [ 0.0006516700000000, 0.0021252700000000, -0.0016274400000000 ] - [ 0.0000105400000000, -0.0000060800000000, 0.0009085600000000 ] - [ 0.0005836500000000, -0.0000061800000000, 0.0014950000000000 ] - [ 0.0002971700000000, -0.0005023600000000, 0.0014950000000000 ] - [ 0.0003161800000000, -0.0001825500000000, 0.0008695000000000 ] - [ 0.0004936200000000, -0.0002849900000000, 0.0019182600000000 ] - [ -0.0001875600000000, -0.0000682000000000, 0.0011132100000000 ] - [ -0.0000347200000000, 0.0001965400000000, 0.0011132100000000 ] - [ 0.0000456100000000, -0.0000263300000000, 0.0008717200000000 ] - [ 0.0000000000000000, 0.0153408200000000, -0.0180594800000000 ] - [ 0.0000000000000000, -0.0000186100000000, -0.0012126800000000 ] - [ -0.0004510300000000, 0.0007738400000000, -0.0013457100000000 ] - [ 0.0004510300000000, 0.0007738400000000, -0.0013457100000000 ] - [ -0.0132855400000000, -0.0076704100000000, -0.0180594800000000 ] - [ -0.0008956800000000, 0.0000036800000000, -0.0013457100000000 ] - [ 0.0000161200000000, 0.0000093100000000, -0.0012126800000000 ] - [ -0.0004446500000000, -0.0007775200000000, -0.0013457100000000 ] - [ 0.0001875600000000, -0.0000682000000000, 0.0011132100000000 ] - [ -0.0004936200000000, -0.0002849900000000, 0.0019182600000000 ] - [ 0.0000347200000000, 0.0001965400000000, 0.0011132100000000 ] - [ -0.0000456100000000, -0.0000263300000000, 0.0008717200000000 ] - [ 0.0001528500000000, -0.0001283400000000, 0.0011132100000000 ] - [ -0.0001528500000000, -0.0001283400000000, 0.0011132100000000 ] - [ 0.0000000000000000, 0.0005699800000000, 0.0019182600000000 ] - [ 0.0000000000000000, 0.0000526700000000, 0.0008717200000000 ] - [ 0.0132855400000000, -0.0076704100000000, -0.0180594800000000 ] - [ 0.0008956800000000, 0.0000036800000000, -0.0013457100000000 ] - [ 0.0004446500000000, -0.0007775200000000, -0.0013457100000000 ] - [ -0.0000161200000000, 0.0000093100000000, -0.0012126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1267913100000000 ] - [ 0.0000000000000000, 0.0005816700000000, 0.0032440800000000 ] - [ -0.0005037400000000, -0.0002908400000000, 0.0032440800000000 ] - [ 0.0005037400000000, -0.0002908400000000, 0.0032440800000000 ] - [ -0.0000026000000000, 0.0000015000000000, -0.0027680000000000 ] - [ 0.0000026000000000, 0.0000015000000000, -0.0027680000000000 ] - [ 0.0000000000000000, -0.0000030000000000, -0.0027680000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019379700000000 ] - [ -0.0013961300000000, 0.0008060500000000, -0.0020382600000000 ] - [ 0.0013961300000000, 0.0008060500000000, -0.0020382600000000 ] - [ 0.0000000000000000, -0.0016121100000000, -0.0020382600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011343900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0339461700000000 ] - [ 0.0000000000000000, 0.0000246400000000, 0.0009160000000000 ] - [ -0.0000213400000000, -0.0000123200000000, 0.0009160000000000 ] - [ 0.0000213400000000, -0.0000123200000000, 0.0009160000000000 ] - [ 0.0000000000000000, 0.0073497100000000, -0.0031659900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006963900000000 ] - [ 0.0063650300000000, -0.0036748500000000, -0.0031659900000000 ] - [ -0.0063650300000000, -0.0036748500000000, -0.0031659900000000 ] - [ 0.0000000000000000, -0.0021267600000000, -0.0025380200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010954000000000 ] - [ -0.0018418300000000, 0.0010633800000000, -0.0025380200000000 ] - [ 0.0018418300000000, 0.0010633800000000, -0.0025380200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080880400000000 ] - [ 0.0000000000000000, 0.0001016400000000, -0.0003232800000000 ] - [ -0.0000880300000000, -0.0000508200000000, -0.0003232800000000 ] - [ 0.0000880300000000, -0.0000508200000000, -0.0003232800000000 ] - [ 0.0018816000000000, -0.0010863400000000, -0.0015374500000000 ] - [ -0.0018816000000000, -0.0010863400000000, -0.0015374500000000 ] - [ 0.0000000000000000, 0.0021726800000000, -0.0015374500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000551500000000 ] - [ -0.0024827900000000, 0.0014334400000000, 0.0035440300000000 ] - [ 0.0024827900000000, 0.0014334400000000, 0.0035440300000000 ] - [ 0.0000000000000000, -0.0028668800000000, 0.0035440300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010972400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022479200000000 ] - [ 0.0000000000000000, 0.0000165000000000, -0.0009606900000000 ] - [ -0.0000142900000000, -0.0000082500000000, -0.0009606900000000 ] - [ 0.0000142900000000, -0.0000082500000000, -0.0009606900000000 ] - [ 0.0000000000000000, -0.0041356400000000, 0.0024363600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010043500000000 ] - [ -0.0035815700000000, 0.0020678200000000, 0.0024363600000000 ] - [ 0.0035815700000000, 0.0020678200000000, 0.0024363600000000 ] - [ 0.0000000000000000, 0.0003142200000000, -0.0013127200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007854400000000 ] - [ 0.0002721200000000, -0.0001571100000000, -0.0013127200000000 ] - [ -0.0002721200000000, -0.0001571100000000, -0.0013127200000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007867200000000, -0.0034657600000000, 0.0005435700000000 ] - [ -0.0007875400000000, 0.0033561600000000, -0.0006220100000000 ] - [ -0.0016745600000000, -0.0000518200000000, -0.0000387900000000 ] - [ 0.0057590000000000, -0.0000081200000000, -0.0000717000000000 ] - [ -0.0039016900000000, 0.0003289200000000, 0.0003224700000000 ] - [ 0.0161510400000000, -0.0059256600000000, -0.0085071900000000 ] - [ -0.0003755400000000, -0.0007467800000000, 0.0000644900000000 ] - [ 0.0003300000000000, 0.0008213000000000, -0.0002589900000000 ] - [ 0.0171020700000000, 0.0066285300000000, 0.0093153700000000 ] - [ -0.0038107500000000, -0.0002822100000000, -0.0004043500000000 ] - [ -0.0002847700000000, 0.0008057200000000, -0.0001363400000000 ] - [ 0.0004052300000000, -0.0007784600000000, 0.0001798000000000 ] - [ -0.0000414100000000, -0.0001763500000000, -0.0000274700000000 ] - [ -0.0000458500000000, 0.0001272900000000, -0.0000427100000000 ] - [ -0.0005662400000000, -0.0001247900000000, 0.0003262000000000 ] - [ 0.0005277000000000, 0.0001555000000000, -0.0004424100000000 ] - [ 0.0004052300000000, 0.0007784600000000, -0.0001798000000000 ] - [ -0.0002847700000000, -0.0008057200000000, 0.0001363400000000 ] - [ 0.0171020700000000, -0.0066285300000000, -0.0093153700000000 ] - [ -0.0038107500000000, 0.0002822100000000, 0.0004043500000000 ] - [ 0.0002572300000000, 0.0000527900000000, -0.0000378100000000 ] - [ -0.0002682500000000, 0.0000533100000000, -0.0000363500000000 ] - [ -0.0000444200000000, 0.0004820200000000, 0.0003162300000000 ] - [ -0.0000446800000000, -0.0003749500000000, -0.0003893700000000 ] - [ 0.0000468800000000, 0.0001237600000000, -0.0000486700000000 ] - [ 0.0000446100000000, -0.0001817800000000, -0.0000312500000000 ] - [ 0.0006190600000000, -0.0002096500000000, 0.0003676500000000 ] - [ -0.0004773100000000, 0.0000716800000000, -0.0004006400000000 ] - [ -0.0000444200000000, -0.0004820200000000, -0.0003162300000000 ] - [ -0.0000446800000000, 0.0003749500000000, 0.0003893700000000 ] - [ -0.0002682500000000, -0.0000533100000000, 0.0000363500000000 ] - [ 0.0002572300000000, -0.0000527900000000, 0.0000378100000000 ] - [ 0.0006190600000000, 0.0002096500000000, -0.0003676500000000 ] - [ -0.0004773100000000, -0.0000716800000000, 0.0004006400000000 ] - [ 0.0000446100000000, 0.0001817800000000, 0.0000312500000000 ] - [ 0.0000468800000000, -0.0001237600000000, 0.0000486700000000 ] - [ 0.0003300000000000, -0.0008213000000000, 0.0002589900000000 ] - [ -0.0003755400000000, 0.0007467800000000, -0.0000644900000000 ] - [ -0.0039016900000000, -0.0003289200000000, -0.0003224700000000 ] - [ 0.0161510400000000, 0.0059256600000000, 0.0085071900000000 ] - [ 0.0057590000000000, 0.0000081200000000, 0.0000717000000000 ] - [ -0.0016745600000000, 0.0000518200000000, 0.0000387900000000 ] - [ -0.0007867200000000, 0.0034657600000000, -0.0005435700000000 ] - [ -0.0007875400000000, -0.0033561600000000, 0.0006220100000000 ] - [ -0.0005662400000000, 0.0001247900000000, -0.0003262000000000 ] - [ 0.0005277000000000, -0.0001555000000000, 0.0004424100000000 ] - [ -0.0000458500000000, -0.0001272900000000, 0.0000427100000000 ] - [ -0.0000414100000000, 0.0001763500000000, 0.0000274700000000 ] - [ 0.0007924200000000, -0.0013755900000000, -0.0024317300000000 ] - [ -0.0007692100000000, 0.0004682700000000, 0.0005742800000000 ] - [ -0.0007228000000000, 0.0004124700000000, -0.0005041900000000 ] - [ 0.0008482700000000, -0.0005211900000000, 0.0003710600000000 ] - [ 0.0000380000000000, -0.0000699000000000, -0.0000000900000000 ] - [ -0.0000153800000000, -0.0000728000000000, 0.0000005400000000 ] - [ -0.0008246900000000, -0.0004443500000000, 0.0028001700000000 ] - [ -0.0008264400000000, 0.0003064700000000, -0.0027964500000000 ] - [ 0.0008482700000000, 0.0005211900000000, -0.0003710600000000 ] - [ -0.0007228000000000, -0.0004124700000000, 0.0005041900000000 ] - [ 0.0007924200000000, 0.0013755900000000, 0.0024317300000000 ] - [ -0.0007692100000000, -0.0004682700000000, -0.0005742800000000 ] - [ -0.0009032900000000, -0.0005410800000000, -0.0005758700000000 ] - [ 0.0006582700000000, 0.0013050400000000, 0.0024343100000000 ] - [ -0.0008563400000000, -0.0004814600000000, 0.0005008300000000 ] - [ 0.0007229400000000, 0.0004492100000000, -0.0003595000000000 ] - [ -0.0008246900000000, 0.0004443500000000, -0.0028001700000000 ] - [ -0.0008264400000000, -0.0003064700000000, 0.0027964500000000 ] - [ -0.0000153800000000, 0.0000728000000000, -0.0000005400000000 ] - [ 0.0000380000000000, 0.0000699000000000, 0.0000000900000000 ] - [ 0.0007229400000000, -0.0004492100000000, 0.0003595000000000 ] - [ -0.0008563400000000, 0.0004814600000000, -0.0005008300000000 ] - [ -0.0009032900000000, 0.0005410800000000, 0.0005758700000000 ] - [ 0.0006582700000000, -0.0013050400000000, -0.0024343100000000 ] - [ -0.0012049400000000, -0.0000278400000000, -0.0001963400000000 ] - [ 0.0013501200000000, 0.0000027200000000, -0.0002133100000000 ] - [ 0.0078708700000000, -0.0052470200000000, -0.0065848900000000 ] - [ 0.0078654000000000, 0.0052297600000000, 0.0061410200000000 ] - [ 0.0003715700000000, 0.0005113900000000, 0.0016268100000000 ] - [ 0.0003740100000000, -0.0005104200000000, -0.0020490400000000 ] - [ 0.0005248800000000, -0.0000014200000000, -0.0002105900000000 ] - [ -0.0005122000000000, 0.0000013400000000, -0.0002157400000000 ] - [ 0.0078708700000000, 0.0052470200000000, 0.0065848900000000 ] - [ 0.0078654000000000, -0.0052297600000000, -0.0061410200000000 ] - [ 0.0013501200000000, -0.0000027200000000, 0.0002133100000000 ] - [ -0.0012049400000000, 0.0000278400000000, 0.0001963400000000 ] - [ -0.0005122000000000, -0.0000013400000000, 0.0002157400000000 ] - [ 0.0005248800000000, 0.0000014200000000, 0.0002105900000000 ] - [ 0.0003715700000000, -0.0005113900000000, -0.0016268100000000 ] - [ 0.0003740100000000, 0.0005104200000000, 0.0020490400000000 ] - [ -0.0989125400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0058199400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000077600000000, -0.0033534300000000, 0.0009699100000000 ] - [ 0.0000077600000000, 0.0033534300000000, -0.0009699100000000 ] - [ -0.0009826700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009250600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000020700000000, -0.0005352900000000, -0.0002275200000000 ] - [ -0.0000020700000000, 0.0005352900000000, 0.0002275200000000 ] - [ -0.0033837000000000, -0.0000076100000000, 0.0000286000000000 ] - [ 0.0012067400000000, 0.0000029100000000, 0.0000358000000000 ] - [ 0.0040445500000000, -0.0043008600000000, 0.0033221300000000 ] - [ 0.0040273500000000, 0.0042670600000000, -0.0032252600000000 ] - [ -0.0000018400000000, 0.0002716100000000, -0.0002430200000000 ] - [ 0.0000001500000000, -0.0002711000000000, 0.0003126200000000 ] - [ 0.0003507000000000, -0.0000006600000000, 0.0000349500000000 ] - [ -0.0004708400000000, 0.0000002800000000, 0.0000347500000000 ] - [ 0.0040445500000000, 0.0043008600000000, -0.0033221300000000 ] - [ 0.0040273500000000, -0.0042670600000000, 0.0032252600000000 ] - [ 0.0012067400000000, -0.0000029100000000, -0.0000358000000000 ] - [ -0.0033837000000000, 0.0000076100000000, -0.0000286000000000 ] - [ -0.0004708400000000, -0.0000002800000000, -0.0000347500000000 ] - [ 0.0003507000000000, 0.0000006600000000, -0.0000349500000000 ] - [ -0.0000018400000000, -0.0002716100000000, 0.0002430200000000 ] - [ 0.0000001500000000, 0.0002711000000000, -0.0003126200000000 ] - [ -0.0036624900000000, 0.0000046000000000, 0.0000103600000000 ] - [ 0.0014516200000000, 0.0000006400000000, -0.0000017400000000 ] - [ 0.0000471900000000, -0.0008106000000000, -0.0000418200000000 ] - [ 0.0000454300000000, 0.0008120800000000, 0.0000416800000000 ] - [ -0.0036624900000000, -0.0000046000000000, -0.0000103600000000 ] - [ 0.0014516200000000, -0.0000006400000000, 0.0000017400000000 ] - [ 0.0000454300000000, -0.0008120800000000, -0.0000416800000000 ] - [ 0.0000471900000000, 0.0008106000000000, 0.0000418200000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006286500000000, -0.0024175800000000, 0.0017566500000000 ] - [ 0.0006286500000000, -0.0024175800000000, 0.0017566500000000 ] - [ 0.0000000000000000, -0.0001368900000000, 0.0009917100000000 ] - [ 0.0000000000000000, -0.0100725500000000, 0.0129917900000000 ] - [ -0.0024080100000000, 0.0006643700000000, 0.0017566500000000 ] - [ -0.0087230800000000, 0.0050362700000000, 0.0129917900000000 ] - [ -0.0001185500000000, 0.0000684400000000, 0.0009917100000000 ] - [ -0.0017793700000000, 0.0017532200000000, 0.0017566500000000 ] - [ 0.0087230800000000, 0.0050362700000000, 0.0129917900000000 ] - [ 0.0024080100000000, 0.0006643700000000, 0.0017566500000000 ] - [ 0.0001185500000000, 0.0000684400000000, 0.0009917100000000 ] - [ 0.0017793700000000, 0.0017532200000000, 0.0017566500000000 ] - [ 0.0003500700000000, 0.0002858300000000, -0.0010656100000000 ] - [ 0.0000809300000000, 0.0000467300000000, -0.0007722500000000 ] - [ 0.0004225700000000, 0.0001602500000000, -0.0010656100000000 ] - [ 0.0000529400000000, 0.0000305600000000, -0.0017689600000000 ] - [ -0.0016914900000000, 0.0017039000000000, 0.0018323300000000 ] - [ -0.0000250100000000, 0.0000144400000000, 0.0010650000000000 ] - [ -0.0079758900000000, 0.0046048800000000, 0.0127630000000000 ] - [ -0.0023213600000000, 0.0006129200000000, 0.0018323300000000 ] - [ 0.0000000000000000, -0.0000611300000000, -0.0017689600000000 ] - [ 0.0000000000000000, -0.0000934500000000, -0.0007722500000000 ] - [ 0.0000725000000000, -0.0004460800000000, -0.0010656100000000 ] - [ -0.0000725000000000, -0.0004460800000000, -0.0010656100000000 ] - [ -0.0003500700000000, 0.0002858300000000, -0.0010656100000000 ] - [ -0.0000809300000000, 0.0000467300000000, -0.0007722500000000 ] - [ -0.0000529400000000, 0.0000305600000000, -0.0017689600000000 ] - [ -0.0004225700000000, 0.0001602500000000, -0.0010656100000000 ] - [ -0.0000731800000000, -0.0005526700000000, -0.0009898000000000 ] - [ 0.0000731800000000, -0.0005526700000000, -0.0009898000000000 ] - [ 0.0000000000000000, -0.0001989100000000, -0.0006961600000000 ] - [ 0.0000000000000000, -0.0001612300000000, -0.0016957000000000 ] - [ 0.0001396300000000, 0.0000806200000000, -0.0016957000000000 ] - [ 0.0005152200000000, 0.0002129600000000, -0.0009898000000000 ] - [ 0.0001722600000000, 0.0000994600000000, -0.0006961600000000 ] - [ 0.0004420300000000, 0.0003397100000000, -0.0009898000000000 ] - [ 0.0016914900000000, 0.0017039000000000, 0.0018323300000000 ] - [ 0.0000250100000000, 0.0000144400000000, 0.0010650000000000 ] - [ 0.0023213600000000, 0.0006129200000000, 0.0018323300000000 ] - [ 0.0079758900000000, 0.0046048800000000, 0.0127630000000000 ] - [ 0.0000000000000000, -0.0092097600000000, 0.0127630000000000 ] - [ 0.0000000000000000, -0.0000288800000000, 0.0010650000000000 ] - [ 0.0006298800000000, -0.0023168200000000, 0.0018323300000000 ] - [ -0.0006298800000000, -0.0023168200000000, 0.0018323300000000 ] - [ -0.0005152200000000, 0.0002129600000000, -0.0009898000000000 ] - [ -0.0001396300000000, 0.0000806200000000, -0.0016957000000000 ] - [ -0.0001722600000000, 0.0000994600000000, -0.0006961600000000 ] - [ -0.0004420300000000, 0.0003397100000000, -0.0009898000000000 ] - [ -0.0004881300000000, -0.0012623500000000, -0.0018974800000000 ] - [ 0.0006166100000000, -0.0003560000000000, -0.0003749300000000 ] - [ -0.0002565200000000, 0.0001481000000000, -0.0002162000000000 ] - [ 0.0008491600000000, 0.0010539100000000, -0.0018974800000000 ] - [ 0.0000000000000000, 0.0005592100000000, -0.0003773900000000 ] - [ 0.0000000000000000, -0.0004467500000000, -0.0002186200000000 ] - [ 0.0013316200000000, 0.0000633000000000, -0.0019042300000000 ] - [ -0.0013316200000000, 0.0000633000000000, -0.0019042300000000 ] - [ -0.0007206300000000, 0.0011215700000000, -0.0019042300000000 ] - [ 0.0003869000000000, 0.0002233800000000, -0.0002186200000000 ] - [ 0.0006109900000000, -0.0011848700000000, -0.0019042300000000 ] - [ -0.0004842900000000, -0.0002796000000000, -0.0003773900000000 ] - [ -0.0006166100000000, -0.0003560000000000, -0.0003749300000000 ] - [ 0.0004881300000000, -0.0012623500000000, -0.0018974800000000 ] - [ 0.0002565200000000, 0.0001481000000000, -0.0002162000000000 ] - [ -0.0008491600000000, 0.0010539100000000, -0.0018974800000000 ] - [ -0.0013372900000000, 0.0002084400000000, -0.0018974800000000 ] - [ 0.0013372900000000, 0.0002084400000000, -0.0018974800000000 ] - [ 0.0000000000000000, -0.0002962100000000, -0.0002162000000000 ] - [ 0.0000000000000000, 0.0007120000000000, -0.0003749300000000 ] - [ 0.0007206300000000, 0.0011215700000000, -0.0019042300000000 ] - [ -0.0003869000000000, 0.0002233800000000, -0.0002186200000000 ] - [ 0.0004842900000000, -0.0002796000000000, -0.0003773900000000 ] - [ -0.0006109900000000, -0.0011848700000000, -0.0019042300000000 ] - [ 0.0000000000000000, -0.0079248800000000, 0.0029455900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009138300000000 ] - [ -0.0068631400000000, 0.0039624400000000, 0.0029455900000000 ] - [ 0.0068631400000000, 0.0039624400000000, 0.0029455900000000 ] - [ 0.0009484400000000, 0.0005475800000000, 0.0023214900000000 ] - [ -0.0009484400000000, 0.0005475800000000, 0.0023214900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008811600000000 ] - [ 0.0000000000000000, -0.0010951700000000, 0.0023214900000000 ] - [ 0.0068609800000000, 0.0039611900000000, 0.0033581400000000 ] - [ -0.0068609800000000, 0.0039611900000000, 0.0033581400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004889100000000 ] - [ 0.0000000000000000, -0.0079223800000000, 0.0033581400000000 ] - [ 0.0000000000000000, -0.0010884600000000, 0.0027525900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013122800000000 ] - [ -0.0009426400000000, 0.0005442300000000, 0.0027525900000000 ] - [ 0.0009426400000000, 0.0005442300000000, 0.0027525900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0964664600000000 ] - [ 0.0000000000000000, -0.0011191200000000, -0.0040036400000000 ] - [ 0.0009691900000000, 0.0005595600000000, -0.0040036400000000 ] - [ -0.0009691900000000, 0.0005595600000000, -0.0040036400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037097700000000 ] - [ 0.0000000000000000, -0.0002630100000000, 0.0018777500000000 ] - [ 0.0002277700000000, 0.0001315000000000, 0.0018777500000000 ] - [ -0.0002277700000000, 0.0001315000000000, 0.0018777500000000 ] - [ 0.0000000000000000, 0.0037686500000000, -0.0021204600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008992900000000 ] - [ 0.0032637500000000, -0.0018843200000000, -0.0021204600000000 ] - [ -0.0032637500000000, -0.0018843200000000, -0.0021204600000000 ] - [ -0.0003590900000000, -0.0002073200000000, 0.0013081700000000 ] - [ 0.0003590900000000, -0.0002073200000000, 0.0013081700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008923000000000 ] - [ 0.0000000000000000, 0.0004146400000000, 0.0013081700000000 ] - [ -0.0032649100000000, -0.0018849900000000, -0.0021762500000000 ] - [ 0.0032649100000000, -0.0018849900000000, -0.0021762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009682900000000 ] - [ 0.0000000000000000, 0.0037699900000000, -0.0021762500000000 ] - [ 0.0000000000000000, 0.0004176500000000, 0.0012374100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008209700000000 ] - [ 0.0003616900000000, -0.0002088200000000, 0.0012374100000000 ] - [ -0.0003616900000000, -0.0002088200000000, 0.0012374100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080852000000000 ] - [ 0.0000000000000000, -0.0002014400000000, 0.0003182600000000 ] - [ 0.0001744500000000, 0.0001007200000000, 0.0003182600000000 ] - [ -0.0001744500000000, 0.0001007200000000, 0.0003182600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081655500000000 ] - [ 0.0000000000000000, -0.0002013800000000, 0.0003157700000000 ] - [ 0.0001744000000000, 0.0001006900000000, 0.0003157700000000 ] - [ -0.0001744000000000, 0.0001006900000000, 0.0003157700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019149800000000, -0.0002002300000000, 0.0000454900000000 ] - [ 0.0016382600000000, 0.0000899800000000, -0.0001412800000000 ] - [ 0.0001642300000000, -0.0000534700000000, -0.0000380300000000 ] - [ 0.0001919700000000, -0.0000577000000000, -0.0000364600000000 ] - [ -0.0014505100000000, 0.0009349900000000, 0.0004650600000000 ] - [ 0.0024023700000000, -0.0003927200000000, -0.0006178300000000 ] - [ 0.0023100200000000, -0.0002763800000000, -0.0005281300000000 ] - [ -0.0013322600000000, 0.0008785100000000, 0.0002933300000000 ] - [ 0.0025352900000000, 0.0003917900000000, 0.0005436000000000 ] - [ -0.0013555600000000, -0.0008749200000000, -0.0005368500000000 ] - [ 0.0023621200000000, 0.0003886600000000, 0.0004462300000000 ] - [ -0.0012416800000000, -0.0008289500000000, -0.0003660800000000 ] - [ 0.0001155800000000, -0.0000201800000000, -0.0000823100000000 ] - [ -0.0002143000000000, -0.0000443800000000, 0.0000213300000000 ] - [ -0.0000673100000000, 0.0000326900000000, -0.0000634100000000 ] - [ -0.0000357300000000, -0.0001035000000000, 0.0000057400000000 ] - [ 0.0018392600000000, -0.0001371300000000, -0.0011787400000000 ] - [ -0.0012390200000000, 0.0000788500000000, 0.0009005900000000 ] - [ 0.0000124000000000, 0.0004264700000000, 0.0003574300000000 ] - [ 0.0000013600000000, -0.0003388000000000, -0.0000731500000000 ] - [ 0.0001487300000000, 0.0000552300000000, -0.0000353800000000 ] - [ -0.0001248000000000, 0.0000553700000000, -0.0000367000000000 ] - [ 0.0000011600000000, 0.0001814800000000, -0.0000197400000000 ] - [ 0.0000017000000000, -0.0000698800000000, -0.0000519200000000 ] - [ 0.0002071300000000, -0.0000348800000000, 0.0000099000000000 ] - [ -0.0001208600000000, -0.0000114300000000, -0.0000953000000000 ] - [ 0.0000584700000000, 0.0000468900000000, -0.0000781900000000 ] - [ 0.0000264600000000, -0.0000878000000000, -0.0000092200000000 ] - [ -0.0001035000000000, -0.0003505300000000, -0.0006152100000000 ] - [ -0.0001053900000000, 0.0002415900000000, 0.0006875200000000 ] - [ 0.0000010900000000, -0.0000539100000000, 0.0000363000000000 ] - [ 0.0000154100000000, -0.0000551900000000, 0.0000367400000000 ] - [ 0.0005193700000000, 0.0004080700000000, -0.0004822900000000 ] - [ -0.0003151000000000, -0.0001811200000000, 0.0003321700000000 ] - [ 0.0003019200000000, 0.0001889300000000, 0.0001695200000000 ] - [ -0.0002204800000000, -0.0001354800000000, -0.0001106100000000 ] - [ 0.0017787700000000, 0.0000956500000000, 0.0012210000000000 ] - [ -0.0013289300000000, -0.0001340900000000, -0.0008227600000000 ] - [ -0.0000898400000000, 0.0002864400000000, 0.0001471800000000 ] - [ -0.0000823900000000, -0.0004825100000000, -0.0002861800000000 ] - [ 0.0016074000000000, 0.0000538500000000, 0.0000349200000000 ] - [ -0.0005855700000000, 0.0000555200000000, 0.0000383500000000 ] - [ -0.0001746400000000, 0.0009615400000000, -0.0005021300000000 ] - [ -0.0001731200000000, -0.0008532300000000, 0.0005775000000000 ] - [ -0.0004071100000000, 0.0002375100000000, -0.0002587600000000 ] - [ 0.0004264800000000, -0.0003539800000000, 0.0005570600000000 ] - [ 0.0002137900000000, -0.0001342900000000, -0.0000937900000000 ] - [ -0.0003115800000000, 0.0001897300000000, 0.0001835000000000 ] - [ 0.0014009900000000, 0.0000824200000000, 0.0000735900000000 ] - [ -0.0011201300000000, -0.0001695100000000, 0.0007852700000000 ] - [ 0.0003134100000000, 0.0002905300000000, 0.0003052600000000 ] - [ -0.0001512500000000, -0.0002998600000000, -0.0000847800000000 ] - [ 0.0004267800000000, -0.0000717300000000, 0.0000001900000000 ] - [ -0.0002489800000000, -0.0000716800000000, 0.0000017600000000 ] - [ 0.0000003500000000, 0.0001701600000000, 0.0001645900000000 ] - [ -0.0000001800000000, -0.0003120900000000, -0.0001616400000000 ] - [ 0.0003754900000000, -0.0000325800000000, -0.0003911000000000 ] - [ -0.0002330900000000, 0.0000067600000000, 0.0002206600000000 ] - [ 0.0000292800000000, 0.0001572500000000, -0.0000487800000000 ] - [ 0.0001012900000000, -0.0000895900000000, 0.0000570800000000 ] - [ -0.0012543300000000, 0.0001012500000000, -0.0007933900000000 ] - [ 0.0012065000000000, -0.0001889600000000, 0.0000001600000000 ] - [ 0.0001827900000000, -0.0003575200000000, -0.0003048600000000 ] - [ -0.0002848400000000, 0.0002271300000000, 0.0000851300000000 ] - [ -0.0003049800000000, 0.0010842300000000, -0.0004866900000000 ] - [ -0.0003070800000000, -0.0009412700000000, 0.0004818100000000 ] - [ 0.0015386100000000, 0.0000749600000000, -0.0000002200000000 ] - [ -0.0006744600000000, 0.0000696600000000, -0.0000016500000000 ] - [ 0.0002413600000000, 0.0001040500000000, 0.0003888000000000 ] - [ -0.0003676100000000, 0.0000641100000000, -0.0002195700000000 ] - [ -0.0000335600000000, 0.0001610700000000, -0.0000572100000000 ] - [ -0.0001050200000000, -0.0000865900000000, 0.0000487100000000 ] - [ -0.0035429200000000, -0.0000031600000000, -0.0002016800000000 ] - [ 0.0013502900000000, -0.0000014100000000, -0.0002181800000000 ] - [ 0.0000628200000000, -0.0007442600000000, -0.0001283300000000 ] - [ 0.0000642200000000, 0.0007421300000000, -0.0003035100000000 ] - [ 0.0009101000000000, -0.0008838900000000, 0.0016647800000000 ] - [ 0.0009168900000000, 0.0008827100000000, -0.0020927900000000 ] - [ -0.0006159000000000, -0.0000051600000000, -0.0002201200000000 ] - [ 0.0005433700000000, 0.0000006100000000, -0.0002143000000000 ] - [ 0.0056066900000000, -0.0054323500000000, 0.0027070500000000 ] - [ 0.0055636700000000, 0.0053686600000000, -0.0022432400000000 ] - [ -0.0037679000000000, -0.0000170200000000, 0.0002155200000000 ] - [ 0.0012418500000000, 0.0000039100000000, 0.0002159500000000 ] - [ -0.0004802800000000, 0.0000004400000000, 0.0002155400000000 ] - [ 0.0004123200000000, 0.0000006500000000, 0.0002147700000000 ] - [ 0.0000090800000000, -0.0002321400000000, 0.0002004900000000 ] - [ 0.0000092800000000, 0.0002328800000000, 0.0002305800000000 ] - [ -0.0033837400000000, 0.0000128400000000, 0.0000021200000000 ] - [ 0.0012071000000000, -0.0000028500000000, -0.0000012200000000 ] - [ 0.0040270800000000, -0.0042619300000000, 0.0032475200000000 ] - [ 0.0040454900000000, 0.0043059200000000, -0.0032810300000000 ] - [ -0.0004708400000000, 0.0000009700000000, -0.0000001700000000 ] - [ 0.0003496000000000, -0.0000014700000000, -0.0000002700000000 ] - [ -0.0000000200000000, -0.0002712200000000, -0.0003606100000000 ] - [ -0.0000029400000000, 0.0002713100000000, 0.0003605400000000 ] - [ -0.0299262400000000, 0.0000400400000000, 0.0000132500000000 ] - [ 0.0020237500000000, 0.0000001900000000, 0.0000354900000000 ] - [ 0.0002210600000000, -0.0010409800000000, -0.0000147400000000 ] - [ 0.0002206500000000, 0.0010408300000000, 0.0000856000000000 ] - [ 0.0000116000000000, -0.0000589600000000, 0.0000711100000000 ] - [ 0.0000126100000000, 0.0000589300000000, -0.0000003800000000 ] - [ -0.0000900200000000, -0.0000002900000000, 0.0000353200000000 ] - [ 0.0000895600000000, 0.0000003200000000, 0.0000355000000000 ] - [ 0.0007536600000000, -0.0009428800000000, -0.0014858300000000 ] - [ 0.0007553900000000, 0.0009369000000000, 0.0014055500000000 ] - [ -0.0008733500000000, -0.0000031900000000, -0.0000332700000000 ] - [ 0.0003893800000000, 0.0000011500000000, -0.0000362000000000 ] - [ -0.0009599000000000, 0.0000007200000000, -0.0000392000000000 ] - [ 0.0005471600000000, -0.0000000600000000, -0.0000344900000000 ] - [ 0.0000128300000000, -0.0003085500000000, -0.0000111700000000 ] - [ 0.0000124300000000, 0.0003086500000000, -0.0000597000000000 ] - [ -0.0001872900000000, 0.0000018900000000, 0.0000002800000000 ] - [ 0.0001639500000000, 0.0000004400000000, -0.0000004200000000 ] - [ 0.0000929100000000, -0.0001599600000000, 0.0003860400000000 ] - [ 0.0000908400000000, 0.0001623700000000, -0.0003871200000000 ] - [ -0.0012905500000000, 0.0000040500000000, -0.0000030300000000 ] - [ 0.0005901900000000, -0.0000026600000000, 0.0000005800000000 ] - [ 0.0014177700000000, -0.0015592100000000, -0.0018032800000000 ] - [ 0.0014189600000000, 0.0015688300000000, 0.0018176300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000370800000000, -0.0007658700000000, 0.0022262800000000 ] - [ -0.0000370800000000, -0.0007658700000000, 0.0022262800000000 ] - [ 0.0000000000000000, -0.0001312900000000, 0.0006089900000000 ] - [ 0.0000000000000000, -0.0003081100000000, 0.0006343000000000 ] - [ -0.0001137000000000, 0.0000656400000000, 0.0006089900000000 ] - [ -0.0006818000000000, 0.0003508300000000, 0.0022262800000000 ] - [ -0.0006447200000000, 0.0004150400000000, 0.0022262800000000 ] - [ -0.0002668300000000, 0.0001540600000000, 0.0006343000000000 ] - [ 0.0006818000000000, 0.0003508300000000, 0.0022262800000000 ] - [ 0.0001137000000000, 0.0000656400000000, 0.0006089900000000 ] - [ 0.0006447200000000, 0.0004150400000000, 0.0022262800000000 ] - [ 0.0002668300000000, 0.0001540600000000, 0.0006343000000000 ] - [ 0.0001819500000000, 0.0001050500000000, -0.0009422800000000 ] - [ 0.0000999700000000, 0.0000318900000000, -0.0005644800000000 ] - [ 0.0000913500000000, 0.0000527400000000, -0.0004776500000000 ] - [ 0.0000776000000000, 0.0000706300000000, -0.0005644800000000 ] - [ -0.0012305400000000, 0.0007104500000000, 0.0007847700000000 ] - [ 0.0006529400000000, -0.0000562000000000, 0.0000780300000000 ] - [ 0.0003751400000000, -0.0005373600000000, 0.0000780300000000 ] - [ -0.0001070500000000, 0.0000618000000000, 0.0002739900000000 ] - [ 0.0000000000000000, -0.0002100900000000, -0.0009422800000000 ] - [ 0.0000000000000000, -0.0001054800000000, -0.0004776500000000 ] - [ 0.0000223700000000, -0.0001025200000000, -0.0005644800000000 ] - [ -0.0000223700000000, -0.0001025200000000, -0.0005644800000000 ] - [ -0.0001819500000000, 0.0001050500000000, -0.0009422800000000 ] - [ -0.0000999700000000, 0.0000318900000000, -0.0005644800000000 ] - [ -0.0000776000000000, 0.0000706300000000, -0.0005644800000000 ] - [ -0.0000913500000000, 0.0000527400000000, -0.0004776500000000 ] - [ -0.0003713600000000, -0.0004075700000000, -0.0007709500000000 ] - [ 0.0003713600000000, -0.0004075700000000, -0.0007709500000000 ] - [ 0.0000000000000000, -0.0003248700000000, -0.0003295100000000 ] - [ 0.0000000000000000, 0.0000778300000000, -0.0002494900000000 ] - [ 0.0001672800000000, 0.0005253900000000, -0.0007709500000000 ] - [ 0.0002813500000000, 0.0001624400000000, -0.0003295100000000 ] - [ 0.0005386500000000, -0.0001178300000000, -0.0007709500000000 ] - [ -0.0000674000000000, -0.0000389100000000, -0.0002494900000000 ] - [ 0.0012305400000000, 0.0007104500000000, 0.0007847700000000 ] - [ -0.0006529400000000, -0.0000562000000000, 0.0000780300000000 ] - [ 0.0001070500000000, 0.0000618000000000, 0.0002739900000000 ] - [ -0.0003751400000000, -0.0005373600000000, 0.0000780300000000 ] - [ 0.0000000000000000, -0.0014209000000000, 0.0007847700000000 ] - [ 0.0000000000000000, -0.0001236100000000, 0.0002739900000000 ] - [ -0.0002778000000000, 0.0005935700000000, 0.0000780300000000 ] - [ 0.0002778000000000, 0.0005935700000000, 0.0000780300000000 ] - [ -0.0002813500000000, 0.0001624400000000, -0.0003295100000000 ] - [ -0.0001672800000000, 0.0005253900000000, -0.0007709500000000 ] - [ -0.0005386500000000, -0.0001178300000000, -0.0007709500000000 ] - [ 0.0000674000000000, -0.0000389100000000, -0.0002494900000000 ] - [ -0.0004955500000000, 0.0002861100000000, 0.0027462700000000 ] - [ 0.0009424400000000, -0.0000453600000000, 0.0003720400000000 ] - [ 0.0005105000000000, -0.0007935000000000, 0.0003720400000000 ] - [ -0.0000442700000000, 0.0000255600000000, 0.0003064100000000 ] - [ 0.0000000000000000, 0.0003360400000000, -0.0014176300000000 ] - [ 0.0000000000000000, -0.0000450800000000, -0.0003693900000000 ] - [ 0.0000826000000000, -0.0002209200000000, -0.0004274900000000 ] - [ -0.0000826000000000, -0.0002209200000000, -0.0004274900000000 ] - [ -0.0002910200000000, -0.0001680200000000, -0.0014176300000000 ] - [ 0.0002326200000000, 0.0000389300000000, -0.0004274900000000 ] - [ 0.0000390400000000, 0.0000225400000000, -0.0003693900000000 ] - [ 0.0001500300000000, 0.0001819900000000, -0.0004274900000000 ] - [ -0.0009424400000000, -0.0000453600000000, 0.0003720400000000 ] - [ 0.0004955500000000, 0.0002861100000000, 0.0027462700000000 ] - [ -0.0005105000000000, -0.0007935000000000, 0.0003720400000000 ] - [ 0.0000442700000000, 0.0000255600000000, 0.0003064100000000 ] - [ -0.0004319400000000, 0.0008388600000000, 0.0003720400000000 ] - [ 0.0004319400000000, 0.0008388600000000, 0.0003720400000000 ] - [ 0.0000000000000000, -0.0005722200000000, 0.0027462700000000 ] - [ 0.0000000000000000, -0.0000511200000000, 0.0003064100000000 ] - [ 0.0002910200000000, -0.0001680200000000, -0.0014176300000000 ] - [ -0.0002326200000000, 0.0000389300000000, -0.0004274900000000 ] - [ -0.0001500300000000, 0.0001819900000000, -0.0004274900000000 ] - [ -0.0000390400000000, 0.0000225400000000, -0.0003693900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079059900000000 ] - [ 0.0000000000000000, 0.0001220600000000, 0.0001502100000000 ] - [ -0.0001057100000000, -0.0000610300000000, 0.0001502100000000 ] - [ 0.0001057100000000, -0.0000610300000000, 0.0001502100000000 ] - [ 0.0016963200000000, -0.0009793700000000, 0.0013630700000000 ] - [ -0.0016963200000000, -0.0009793700000000, 0.0013630700000000 ] - [ 0.0000000000000000, 0.0019587400000000, 0.0013630700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001203500000000 ] - [ 0.0023928300000000, -0.0013815000000000, -0.0033952400000000 ] - [ -0.0023928300000000, -0.0013815000000000, -0.0033952400000000 ] - [ 0.0000000000000000, 0.0027630000000000, -0.0033952400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009274900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024184600000000 ] - [ 0.0000000000000000, -0.0000139300000000, 0.0011363200000000 ] - [ 0.0000120700000000, 0.0000069700000000, 0.0011363200000000 ] - [ -0.0000120700000000, 0.0000069700000000, 0.0011363200000000 ] - [ 0.0000000000000000, 0.0037797300000000, -0.0021329800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009308900000000 ] - [ 0.0032733400000000, -0.0018898600000000, -0.0021329800000000 ] - [ -0.0032733400000000, -0.0018898600000000, -0.0021329800000000 ] - [ 0.0000000000000000, -0.0003222200000000, 0.0012725200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008568000000000 ] - [ -0.0002790500000000, 0.0001611100000000, 0.0012725200000000 ] - [ 0.0002790500000000, 0.0001611100000000, 0.0012725200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0220059300000000 ] - [ 0.0000000000000000, 0.0000578800000000, -0.0007061100000000 ] - [ -0.0000501300000000, -0.0000289400000000, -0.0007061100000000 ] - [ 0.0000501300000000, -0.0000289400000000, -0.0007061100000000 ] - [ -0.0000351100000000, 0.0000202700000000, 0.0007284800000000 ] - [ 0.0000351100000000, 0.0000202700000000, 0.0007284800000000 ] - [ 0.0000000000000000, -0.0000405400000000, 0.0007284800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005056400000000 ] - [ -0.0014419900000000, 0.0008325300000000, 0.0003384600000000 ] - [ 0.0014419900000000, 0.0008325300000000, 0.0003384600000000 ] - [ 0.0000000000000000, -0.0016650700000000, 0.0003384600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001560600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026612200000000 ] - [ 0.0000000000000000, 0.0000279700000000, 0.0002934100000000 ] - [ -0.0000242300000000, -0.0000139900000000, 0.0002934100000000 ] - [ 0.0000242300000000, -0.0000139900000000, 0.0002934100000000 ] - [ 0.0000000000000000, 0.0004788000000000, 0.0007434300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003242000000000 ] - [ 0.0004146600000000, -0.0002394000000000, 0.0007434300000000 ] - [ -0.0004146600000000, -0.0002394000000000, 0.0007434300000000 ] - [ 0.0000000000000000, -0.0021431200000000, 0.0000570500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002643300000000 ] - [ -0.0018559900000000, 0.0010715600000000, 0.0000570500000000 ] - [ 0.0018559900000000, 0.0010715600000000, 0.0000570500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000358100000000, 0.0006620900000000, -0.0023026600000000 ] - [ 0.0000358100000000, 0.0006620900000000, -0.0023026600000000 ] - [ 0.0000000000000000, 0.0000311600000000, -0.0006869900000000 ] - [ 0.0000000000000000, 0.0002008700000000, -0.0007094400000000 ] - [ 0.0000269800000000, -0.0000155800000000, -0.0006869900000000 ] - [ 0.0005912900000000, -0.0003000300000000, -0.0023026600000000 ] - [ 0.0005554800000000, -0.0003620600000000, -0.0023026600000000 ] - [ 0.0001739600000000, -0.0001004300000000, -0.0007094400000000 ] - [ -0.0005912900000000, -0.0003000300000000, -0.0023026600000000 ] - [ -0.0000269800000000, -0.0000155800000000, -0.0006869900000000 ] - [ -0.0005554800000000, -0.0003620600000000, -0.0023026600000000 ] - [ -0.0001739600000000, -0.0001004300000000, -0.0007094400000000 ] - [ -0.0002749900000000, -0.0001587600000000, 0.0008666000000000 ] - [ -0.0001908000000000, -0.0000849400000000, 0.0004880100000000 ] - [ -0.0001823100000000, -0.0001052500000000, 0.0004007900000000 ] - [ -0.0001689600000000, -0.0001227700000000, 0.0004880100000000 ] - [ 0.0012750200000000, -0.0007361300000000, -0.0008150000000000 ] - [ -0.0005644600000000, 0.0000038300000000, -0.0000045700000000 ] - [ -0.0002855500000000, 0.0004869200000000, -0.0000045700000000 ] - [ 0.0001972400000000, -0.0001138800000000, -0.0001995500000000 ] - [ 0.0000000000000000, 0.0003175300000000, 0.0008666000000000 ] - [ 0.0000000000000000, 0.0002105100000000, 0.0004007900000000 ] - [ -0.0000218400000000, 0.0002077100000000, 0.0004880100000000 ] - [ 0.0000218400000000, 0.0002077100000000, 0.0004880100000000 ] - [ 0.0002749900000000, -0.0001587600000000, 0.0008666000000000 ] - [ 0.0001908000000000, -0.0000849400000000, 0.0004880100000000 ] - [ 0.0001689600000000, -0.0001227700000000, 0.0004880100000000 ] - [ 0.0001823100000000, -0.0001052500000000, 0.0004007900000000 ] - [ 0.0003689800000000, 0.0003038000000000, 0.0008474100000000 ] - [ -0.0003689800000000, 0.0003038000000000, 0.0008474100000000 ] - [ 0.0000000000000000, 0.0002204200000000, 0.0004073300000000 ] - [ 0.0000000000000000, -0.0001825300000000, 0.0003266900000000 ] - [ -0.0000786100000000, -0.0004714500000000, 0.0008474100000000 ] - [ -0.0001908900000000, -0.0001102100000000, 0.0004073300000000 ] - [ -0.0004475900000000, 0.0001676400000000, 0.0008474100000000 ] - [ 0.0001580800000000, 0.0000912700000000, 0.0003266900000000 ] - [ -0.0012750200000000, -0.0007361300000000, -0.0008150000000000 ] - [ 0.0005644600000000, 0.0000038300000000, -0.0000045700000000 ] - [ -0.0001972400000000, -0.0001138800000000, -0.0001995500000000 ] - [ 0.0002855500000000, 0.0004869200000000, -0.0000045700000000 ] - [ 0.0000000000000000, 0.0014722700000000, -0.0008150000000000 ] - [ 0.0000000000000000, 0.0002277500000000, -0.0001995500000000 ] - [ 0.0002789100000000, -0.0004907600000000, -0.0000045700000000 ] - [ -0.0002789100000000, -0.0004907600000000, -0.0000045700000000 ] - [ 0.0001908900000000, -0.0001102100000000, 0.0004073300000000 ] - [ 0.0000786100000000, -0.0004714500000000, 0.0008474100000000 ] - [ 0.0004475900000000, 0.0001676400000000, 0.0008474100000000 ] - [ -0.0001580800000000, 0.0000912700000000, 0.0003266900000000 ] - [ 0.0007290800000000, -0.0004209400000000, -0.0025934500000000 ] - [ -0.0008112600000000, -0.0000292200000000, -0.0003676700000000 ] - [ -0.0003803200000000, 0.0007171800000000, -0.0003676700000000 ] - [ 0.0001735800000000, -0.0001002200000000, -0.0003030300000000 ] - [ 0.0000000000000000, -0.0004889700000000, 0.0014217700000000 ] - [ 0.0000000000000000, -0.0001051600000000, 0.0003674800000000 ] - [ -0.0000828900000000, 0.0000723100000000, 0.0004260100000000 ] - [ 0.0000828900000000, 0.0000723100000000, 0.0004260100000000 ] - [ 0.0004234600000000, 0.0002444800000000, 0.0014217700000000 ] - [ -0.0001040600000000, 0.0000356300000000, 0.0004260100000000 ] - [ 0.0000910700000000, 0.0000525800000000, 0.0003674800000000 ] - [ -0.0000211800000000, -0.0001079400000000, 0.0004260100000000 ] - [ 0.0008112600000000, -0.0000292200000000, -0.0003676700000000 ] - [ -0.0007290800000000, -0.0004209400000000, -0.0025934500000000 ] - [ 0.0003803200000000, 0.0007171800000000, -0.0003676700000000 ] - [ -0.0001735800000000, -0.0001002200000000, -0.0003030300000000 ] - [ 0.0004309400000000, -0.0006879600000000, -0.0003676700000000 ] - [ -0.0004309400000000, -0.0006879600000000, -0.0003676700000000 ] - [ 0.0000000000000000, 0.0008418700000000, -0.0025934500000000 ] - [ 0.0000000000000000, 0.0002004300000000, -0.0003030300000000 ] - [ -0.0004234600000000, 0.0002444800000000, 0.0014217700000000 ] - [ 0.0001040600000000, 0.0000356300000000, 0.0004260100000000 ] - [ 0.0000211800000000, -0.0001079400000000, 0.0004260100000000 ] - [ -0.0000910700000000, 0.0000525800000000, 0.0003674800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084269200000000 ] - [ 0.0000000000000000, -0.0001212900000000, -0.0005741600000000 ] - [ 0.0001050400000000, 0.0000606400000000, -0.0005741600000000 ] - [ -0.0001050400000000, 0.0000606400000000, -0.0005741600000000 ] - [ -0.0016899200000000, 0.0009756700000000, -0.0017924100000000 ] - [ 0.0016899200000000, 0.0009756700000000, -0.0017924100000000 ] - [ 0.0000000000000000, -0.0019513500000000, -0.0017924100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003114100000000 ] - [ -0.0024062700000000, 0.0013892600000000, 0.0037915500000000 ] - [ 0.0024062700000000, 0.0013892600000000, 0.0037915500000000 ] - [ 0.0000000000000000, -0.0027785200000000, 0.0037915500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013492200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019940700000000 ] - [ 0.0000000000000000, 0.0000142600000000, -0.0007071900000000 ] - [ -0.0000123500000000, -0.0000071300000000, -0.0007071900000000 ] - [ 0.0000123500000000, -0.0000071300000000, -0.0007071900000000 ] - [ 0.0000000000000000, -0.0037793300000000, 0.0021627900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009362200000000 ] - [ -0.0032729900000000, 0.0018896600000000, 0.0021627900000000 ] - [ 0.0032729900000000, 0.0018896600000000, 0.0021627900000000 ] - [ 0.0000000000000000, 0.0003190300000000, -0.0012730600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008579000000000 ] - [ 0.0002762800000000, -0.0001595100000000, -0.0012730600000000 ] - [ -0.0002762800000000, -0.0001595100000000, -0.0012730600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0220154900000000 ] - [ 0.0000000000000000, -0.0000579200000000, 0.0007766200000000 ] - [ 0.0000501600000000, 0.0000289600000000, 0.0007766200000000 ] - [ -0.0000501600000000, 0.0000289600000000, 0.0007766200000000 ] - [ 0.0000365100000000, -0.0000210800000000, -0.0006572300000000 ] - [ -0.0000365100000000, -0.0000210800000000, -0.0006572300000000 ] - [ 0.0000000000000000, 0.0000421600000000, -0.0006572300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004342300000000 ] - [ 0.0014493000000000, -0.0008367600000000, -0.0004055900000000 ] - [ -0.0014493000000000, -0.0008367600000000, -0.0004055900000000 ] - [ 0.0000000000000000, 0.0016735100000000, -0.0004055900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000870900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027085400000000 ] - [ 0.0000000000000000, -0.0000279700000000, -0.0003661000000000 ] - [ 0.0000242300000000, 0.0000139900000000, -0.0003661000000000 ] - [ -0.0000242300000000, 0.0000139900000000, -0.0003661000000000 ] - [ 0.0000000000000000, -0.0004815600000000, -0.0007441700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003232400000000 ] - [ -0.0004170400000000, 0.0002407800000000, -0.0007441700000000 ] - [ 0.0004170400000000, 0.0002407800000000, -0.0007441700000000 ] - [ 0.0000000000000000, 0.0021329300000000, -0.0000651300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002616700000000 ] - [ 0.0018471700000000, -0.0010664700000000, -0.0000651300000000 ] - [ -0.0018471700000000, -0.0010664700000000, -0.0000651300000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000084600000000, -0.0002891600000000, -0.0001739100000000 ] - [ -0.0000094900000000, 0.0001873900000000, 0.0000931900000000 ] - [ -0.0002666300000000, -0.0000501900000000, -0.0000406500000000 ] - [ 0.0004666500000000, -0.0000515900000000, -0.0000392000000000 ] - [ -0.0002771600000000, -0.0000020200000000, -0.0002505100000000 ] - [ 0.0001180800000000, 0.0002011700000000, 0.0003541100000000 ] - [ -0.0001415500000000, -0.0000711100000000, 0.0000243600000000 ] - [ 0.0000654200000000, 0.0001159400000000, -0.0001152900000000 ] - [ 0.0002069000000000, -0.0001499200000000, -0.0004309900000000 ] - [ -0.0001941200000000, 0.0000522100000000, 0.0001681200000000 ] - [ -0.0000559100000000, 0.0001228400000000, -0.0001031800000000 ] - [ 0.0001494600000000, -0.0000660200000000, 0.0000359600000000 ] - [ -0.0000742700000000, -0.0004780300000000, 0.0001947800000000 ] - [ -0.0001009200000000, 0.0003101800000000, -0.0000896800000000 ] - [ -0.0014531700000000, -0.0002090300000000, 0.0008822800000000 ] - [ 0.0022048600000000, 0.0003306500000000, -0.0006961500000000 ] - [ 0.0000054300000000, 0.0004312000000000, 0.0002769900000000 ] - [ -0.0000161400000000, -0.0003627100000000, -0.0000104500000000 ] - [ 0.0023281100000000, -0.0004036800000000, -0.0005735400000000 ] - [ -0.0013651500000000, 0.0001587100000000, 0.0009559300000000 ] - [ 0.0016307300000000, 0.0000519700000000, -0.0000438600000000 ] - [ -0.0006411800000000, 0.0000497600000000, -0.0000397300000000 ] - [ -0.0001682900000000, 0.0011074200000000, 0.0006443600000000 ] - [ -0.0001695800000000, -0.0010030400000000, -0.0007218700000000 ] - [ 0.0000054300000000, 0.0004312000000000, -0.0002769900000000 ] - [ -0.0000161400000000, -0.0003627100000000, 0.0000104500000000 ] - [ 0.0023281100000000, -0.0004036800000000, 0.0005735400000000 ] - [ -0.0013651500000000, 0.0001587100000000, -0.0009559300000000 ] - [ -0.0000084600000000, -0.0002891600000000, 0.0001739100000000 ] - [ -0.0000094900000000, 0.0001873900000000, -0.0000931900000000 ] - [ -0.0002666300000000, -0.0000501900000000, 0.0000406500000000 ] - [ 0.0004666500000000, -0.0000515900000000, 0.0000392000000000 ] - [ 0.0002069000000000, -0.0001499200000000, 0.0004309900000000 ] - [ -0.0001941200000000, 0.0000522100000000, -0.0001681200000000 ] - [ -0.0000559100000000, 0.0001228400000000, 0.0001031800000000 ] - [ 0.0001494600000000, -0.0000660200000000, -0.0000359600000000 ] - [ -0.0000742700000000, -0.0004780300000000, -0.0001947800000000 ] - [ -0.0001009200000000, 0.0003101800000000, 0.0000896800000000 ] - [ -0.0014531700000000, -0.0002090300000000, -0.0008822800000000 ] - [ 0.0022048600000000, 0.0003306500000000, 0.0006961500000000 ] - [ 0.0016307300000000, 0.0000519700000000, 0.0000438600000000 ] - [ -0.0006411800000000, 0.0000497600000000, 0.0000397300000000 ] - [ -0.0001682900000000, 0.0011074200000000, -0.0006443600000000 ] - [ -0.0001695800000000, -0.0010030400000000, 0.0007218700000000 ] - [ -0.0002771600000000, -0.0000020200000000, 0.0002505100000000 ] - [ 0.0001180800000000, 0.0002011700000000, -0.0003541100000000 ] - [ -0.0001415500000000, -0.0000711100000000, -0.0000243600000000 ] - [ 0.0000654200000000, 0.0001159400000000, 0.0001152900000000 ] - [ 0.0001512300000000, -0.0001166900000000, 0.0000000000000000 ] - [ -0.0000188000000000, 0.0000252600000000, 0.0000000000000000 ] - [ -0.0000657900000000, 0.0000244300000000, 0.0000000000000000 ] - [ 0.0001928900000000, -0.0000952400000000, 0.0000000000000000 ] - [ 0.0003847500000000, -0.0000638400000000, 0.0000000000000000 ] - [ 0.0000626600000000, -0.0000691900000000, 0.0000000000000000 ] - [ 0.0019318700000000, 0.0012725700000000, 0.0000000000000000 ] - [ 0.0016530000000000, -0.0014172800000000, 0.0000000000000000 ] - [ 0.0027468000000000, 0.0004089600000000, 0.0000000000000000 ] - [ -0.0007695400000000, -0.0004853000000000, 0.0000000000000000 ] - [ 0.0014694600000000, -0.0000575100000000, 0.0000000000000000 ] - [ -0.0014027500000000, -0.0010328200000000, 0.0000000000000000 ] - [ -0.0001464800000000, -0.0000925500000000, 0.0000000000000000 ] - [ 0.0000223000000000, 0.0000495400000000, 0.0000000000000000 ] - [ -0.0001941900000000, -0.0000917500000000, 0.0000000000000000 ] - [ 0.0000656000000000, 0.0000278100000000, 0.0000000000000000 ] - [ -0.0000169100000000, 0.0000413400000000, 0.0000000000000000 ] - [ -0.0000176200000000, 0.0000931700000000, 0.0000000000000000 ] - [ -0.0000293900000000, 0.0000682800000000, 0.0000000000000000 ] - [ 0.0000194400000000, 0.0000671100000000, 0.0000000000000000 ] - [ 0.0026469800000000, -0.0002859200000000, 0.0000000000000000 ] - [ -0.0008962500000000, 0.0005488100000000, 0.0000000000000000 ] - [ -0.0015346600000000, 0.0011074100000000, 0.0000000000000000 ] - [ 0.0012898400000000, 0.0000646800000000, 0.0000000000000000 ] - [ -0.0026409400000000, -0.0000161200000000, -0.0002198300000000 ] - [ 0.0007588200000000, 0.0000021300000000, -0.0002149100000000 ] - [ 0.0040166700000000, -0.0038586600000000, 0.0033837800000000 ] - [ 0.0039969000000000, 0.0038176200000000, -0.0037795800000000 ] - [ 0.0000589000000000, 0.0001555100000000, -0.0004890500000000 ] - [ 0.0000622000000000, -0.0001550600000000, 0.0000569100000000 ] - [ 0.0001989500000000, -0.0000005800000000, -0.0002161000000000 ] - [ -0.0002087600000000, 0.0000008800000000, -0.0002152600000000 ] - [ 0.0000589000000000, 0.0001555100000000, 0.0004890500000000 ] - [ 0.0000622000000000, -0.0001550600000000, -0.0000569100000000 ] - [ 0.0001989500000000, -0.0000005800000000, 0.0002161000000000 ] - [ -0.0002087600000000, 0.0000008800000000, 0.0002152600000000 ] - [ -0.0026409400000000, -0.0000161200000000, 0.0002198300000000 ] - [ 0.0007588200000000, 0.0000021300000000, 0.0002149100000000 ] - [ 0.0040166700000000, -0.0038586600000000, -0.0033837800000000 ] - [ 0.0039969000000000, 0.0038176200000000, 0.0037795800000000 ] - [ -0.0036616800000000, 0.0000047600000000, -0.0000145200000000 ] - [ 0.0014517700000000, 0.0000004000000000, 0.0000029300000000 ] - [ 0.0000471200000000, -0.0008120600000000, 0.0001745500000000 ] - [ 0.0000454600000000, 0.0008112100000000, -0.0001744400000000 ] - [ -0.0036616800000000, 0.0000047600000000, 0.0000145200000000 ] - [ 0.0014517700000000, 0.0000004000000000, -0.0000029300000000 ] - [ 0.0000471200000000, -0.0008120600000000, -0.0001745500000000 ] - [ 0.0000454600000000, 0.0008112100000000, 0.0001744400000000 ] - [ -0.0001857200000000, -0.0000009400000000, 0.0000350200000000 ] - [ 0.0001656500000000, 0.0000005600000000, 0.0000361900000000 ] - [ 0.0000925000000000, -0.0001612300000000, 0.0004520600000000 ] - [ 0.0000945200000000, 0.0001611400000000, -0.0003795300000000 ] - [ 0.0014172200000000, 0.0015702200000000, -0.0018233900000000 ] - [ 0.0014164500000000, -0.0015579200000000, 0.0018798500000000 ] - [ 0.0005887200000000, -0.0000019900000000, 0.0000351900000000 ] - [ -0.0012921700000000, 0.0000045400000000, 0.0000381200000000 ] - [ 0.0014172200000000, 0.0015702200000000, 0.0018233900000000 ] - [ 0.0014164500000000, -0.0015579200000000, -0.0018798500000000 ] - [ 0.0005887200000000, -0.0000019900000000, -0.0000351900000000 ] - [ -0.0012921700000000, 0.0000045400000000, -0.0000381200000000 ] - [ -0.0001857200000000, -0.0000009400000000, -0.0000350200000000 ] - [ 0.0001656500000000, 0.0000005600000000, -0.0000361900000000 ] - [ 0.0000925000000000, -0.0001612300000000, -0.0004520600000000 ] - [ 0.0000945200000000, 0.0001611400000000, 0.0003795300000000 ] - [ -0.0273043200000000, 0.0001165400000000, 0.0000000000000000 ] - [ 0.0020374800000000, 0.0000012600000000, 0.0000000000000000 ] - [ 0.0002135500000000, -0.0010534600000000, 0.0000000000000000 ] - [ 0.0002118600000000, 0.0010536000000000, 0.0000000000000000 ] - [ -0.0002251900000000, -0.0000008800000000, 0.0000000000000000 ] - [ 0.0002035400000000, -0.0000009900000000, 0.0000000000000000 ] - [ 0.0000032100000000, -0.0001167400000000, 0.0000000000000000 ] - [ 0.0000030200000000, 0.0001147400000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001072200000000, -0.0001598200000000, -0.0003637600000000 ] - [ 0.0001072200000000, -0.0001598200000000, -0.0003637600000000 ] - [ 0.0000000000000000, 0.0001137900000000, -0.0003384000000000 ] - [ 0.0000000000000000, 0.0009211200000000, -0.0013898600000000 ] - [ -0.0001920200000000, -0.0000129400000000, -0.0003637600000000 ] - [ 0.0007977100000000, -0.0004605600000000, -0.0013898600000000 ] - [ 0.0000985500000000, -0.0000569000000000, -0.0003384000000000 ] - [ -0.0000848000000000, 0.0001727700000000, -0.0003637600000000 ] - [ -0.0007977100000000, -0.0004605600000000, -0.0013898600000000 ] - [ 0.0001920200000000, -0.0000129400000000, -0.0003637600000000 ] - [ -0.0000985500000000, -0.0000569000000000, -0.0003384000000000 ] - [ 0.0000848000000000, 0.0001727700000000, -0.0003637600000000 ] - [ 0.0002662600000000, 0.0004894800000000, 0.0000518100000000 ] - [ -0.0001832400000000, -0.0001057900000000, 0.0001824500000000 ] - [ 0.0005570300000000, -0.0000141500000000, 0.0000518100000000 ] - [ -0.0007597100000000, -0.0004386200000000, 0.0019146500000000 ] - [ 0.0003584000000000, -0.0005439700000000, 0.0001292600000000 ] - [ -0.0000905100000000, 0.0000522600000000, 0.0002591900000000 ] - [ -0.0005918600000000, 0.0003417100000000, 0.0021365400000000 ] - [ 0.0006502900000000, -0.0000384000000000, 0.0001292600000000 ] - [ 0.0000000000000000, 0.0008772400000000, 0.0019146500000000 ] - [ 0.0000000000000000, 0.0002115900000000, 0.0001824500000000 ] - [ 0.0002907700000000, -0.0004753200000000, 0.0000518100000000 ] - [ -0.0002907700000000, -0.0004753200000000, 0.0000518100000000 ] - [ -0.0002662600000000, 0.0004894800000000, 0.0000518100000000 ] - [ 0.0001832400000000, -0.0001057900000000, 0.0001824500000000 ] - [ 0.0007597100000000, -0.0004386200000000, 0.0019146500000000 ] - [ -0.0005570300000000, -0.0000141500000000, 0.0000518100000000 ] - [ 0.0001071000000000, 0.0000514800000000, -0.0002906100000000 ] - [ -0.0001071000000000, 0.0000514800000000, -0.0002906100000000 ] - [ 0.0000000000000000, -0.0002210000000000, -0.0002657700000000 ] - [ 0.0000000000000000, -0.0010227000000000, -0.0013116900000000 ] - [ 0.0008856900000000, 0.0005113500000000, -0.0013116900000000 ] - [ -0.0000981400000000, 0.0000670100000000, -0.0002906100000000 ] - [ 0.0001913900000000, 0.0001105000000000, -0.0002657700000000 ] - [ 0.0000089600000000, -0.0001184900000000, -0.0002906100000000 ] - [ -0.0003584000000000, -0.0005439700000000, 0.0001292600000000 ] - [ 0.0000905100000000, 0.0000522600000000, 0.0002591900000000 ] - [ -0.0006502900000000, -0.0000384000000000, 0.0001292600000000 ] - [ 0.0005918600000000, 0.0003417100000000, 0.0021365400000000 ] - [ 0.0000000000000000, -0.0006834200000000, 0.0021365400000000 ] - [ 0.0000000000000000, -0.0001045100000000, 0.0002591900000000 ] - [ -0.0002918900000000, 0.0005823700000000, 0.0001292600000000 ] - [ 0.0002918900000000, 0.0005823700000000, 0.0001292600000000 ] - [ 0.0000981400000000, 0.0000670100000000, -0.0002906100000000 ] - [ -0.0008856900000000, 0.0005113500000000, -0.0013116900000000 ] - [ -0.0001913900000000, 0.0001105000000000, -0.0002657700000000 ] - [ -0.0000089600000000, -0.0001184900000000, -0.0002906100000000 ] - [ 0.0000640200000000, -0.0000376400000000, -0.0007973800000000 ] - [ 0.0000645200000000, -0.0000372500000000, -0.0005003600000000 ] - [ 0.0000638900000000, -0.0000368900000000, -0.0005201000000000 ] - [ 0.0000646100000000, -0.0000366300000000, -0.0007973800000000 ] - [ 0.0000000000000000, -0.0000713100000000, 0.0007415600000000 ] - [ 0.0000000000000000, -0.0000757100000000, 0.0007370100000000 ] - [ -0.0000010500000000, -0.0000779300000000, 0.0024318200000000 ] - [ 0.0000010500000000, -0.0000779300000000, 0.0024318200000000 ] - [ 0.0000680200000000, 0.0000380600000000, 0.0024318200000000 ] - [ 0.0000655700000000, 0.0000378600000000, 0.0007370100000000 ] - [ 0.0000669700000000, 0.0000398700000000, 0.0024318200000000 ] - [ 0.0000617600000000, 0.0000356500000000, 0.0007415600000000 ] - [ -0.0000645200000000, -0.0000372500000000, -0.0005003600000000 ] - [ -0.0000640200000000, -0.0000376400000000, -0.0007973800000000 ] - [ -0.0000638900000000, -0.0000368900000000, -0.0005201000000000 ] - [ -0.0000646100000000, -0.0000366300000000, -0.0007973800000000 ] - [ -0.0000005900000000, 0.0000742700000000, -0.0007973800000000 ] - [ 0.0000005900000000, 0.0000742700000000, -0.0007973800000000 ] - [ 0.0000000000000000, 0.0000737700000000, -0.0005201000000000 ] - [ 0.0000000000000000, 0.0000745000000000, -0.0005003600000000 ] - [ -0.0000680200000000, 0.0000380600000000, 0.0024318200000000 ] - [ -0.0000655700000000, 0.0000378600000000, 0.0007370100000000 ] - [ -0.0000617600000000, 0.0000356500000000, 0.0007415600000000 ] - [ -0.0000669700000000, 0.0000398700000000, 0.0024318200000000 ] - [ 0.0000000000000000, 0.0037441000000000, -0.0026598100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012216400000000 ] - [ 0.0032424800000000, -0.0018720500000000, -0.0026598100000000 ] - [ -0.0032424800000000, -0.0018720500000000, -0.0026598100000000 ] - [ -0.0004514500000000, -0.0002606400000000, 0.0010967700000000 ] - [ 0.0004514500000000, -0.0002606400000000, 0.0010967700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005710200000000 ] - [ 0.0000000000000000, 0.0005212900000000, 0.0010967700000000 ] - [ 0.0004551700000000, 0.0002627900000000, 0.0015278500000000 ] - [ -0.0004551700000000, 0.0002627900000000, 0.0015278500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010007400000000 ] - [ 0.0000000000000000, -0.0005255800000000, 0.0015278500000000 ] - [ 0.0000000000000000, -0.0037410800000000, -0.0022004000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007871500000000 ] - [ -0.0032398700000000, 0.0018705400000000, -0.0022004000000000 ] - [ 0.0032398700000000, 0.0018705400000000, -0.0022004000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081741500000000 ] - [ 0.0000000000000000, 0.0000475300000000, 0.0003160800000000 ] - [ -0.0000411600000000, -0.0000237700000000, 0.0003160800000000 ] - [ 0.0000411600000000, -0.0000237700000000, 0.0003160800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080793500000000 ] - [ 0.0000000000000000, -0.0000490200000000, 0.0003197400000000 ] - [ 0.0000424500000000, 0.0000245100000000, 0.0003197400000000 ] - [ -0.0000424500000000, 0.0000245100000000, 0.0003197400000000 ] - [ 0.0000000000000000, 0.0004477800000000, 0.0007796300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003587300000000 ] - [ 0.0003877900000000, -0.0002238900000000, 0.0007796300000000 ] - [ -0.0003877900000000, -0.0002238900000000, 0.0007796300000000 ] - [ -0.0018069700000000, -0.0010432600000000, 0.0001007100000000 ] - [ 0.0018069700000000, -0.0010432600000000, 0.0001007100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002260700000000 ] - [ 0.0000000000000000, 0.0020865100000000, 0.0001007100000000 ] - [ 0.0018140200000000, 0.0010473200000000, 0.0000211300000000 ] - [ -0.0018140200000000, 0.0010473200000000, 0.0000211300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002999800000000 ] - [ 0.0000000000000000, -0.0020946500000000, 0.0000211300000000 ] - [ 0.0000000000000000, -0.0004453400000000, 0.0007079400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002886400000000 ] - [ -0.0003856700000000, 0.0002226700000000, 0.0007079400000000 ] - [ 0.0003856700000000, 0.0002226700000000, 0.0007079400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0282930600000000 ] - [ 0.0000000000000000, -0.0000005800000000, -0.0006955800000000 ] - [ 0.0000005100000000, 0.0000002900000000, -0.0006955800000000 ] - [ -0.0000005100000000, 0.0000002900000000, -0.0006955800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010509400000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0004865700000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0004865700000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0004865700000000 ]