# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b43ac84c-ef3c-4aec-8a7f-ba551005c446/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 NaErSe2 / R-3m (166) / materials id 8584](https://mdr.nims.go.jp/datasets/6438e335-f4e8-48f0-bcae-c145674c5079) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.025501376666669, 1.169423763333332, 6.891100883333326 ] # a - [ -2.025501373333331, 1.169423763333332, 6.891100883333326 ] # b - [ -0.000000003333331, -2.338847526666668, 6.891100883333326 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: Se # 2 coordinates: [ 0.257131470000000, 0.257131470000001, 0.257131470000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.742868540000000, 0.742868530000000, 0.742868540000000 ] mass: 78.960000 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.246852461406006, 0.142520334784525, 0.048371564859764 ] # a* - [ -0.246852461406006, 0.142520335488155, 0.048371564859764 ] # b* - [ -0.000000000000000, -0.285040670272680, 0.048371564859764 ] # c*unit_cell: lattice: - [ 4.051002750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.025501370000000, 3.508271290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.673302650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257131470000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.076201870000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590464800000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409535200000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923798130000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.742868530000000 ] mass: 78.960000 reduced_to: 5 - symbol: Er # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 10supercell: lattice: - [ 12.153008250000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.076504110000000, 10.524813870000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.673302650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.257131470000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.076201870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.590464800000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.409535200000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.923798130000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.742868530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Er # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.117974840000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.117974850000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.722993390000000 ]- # 2 (Se) - [ -2.817619680000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.817619680000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.797170530000000 ]- # 3 (Se) - [ -2.817619680000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.817619680000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.797170530000000 ]- # 4 (Er) - [ 4.517264520000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.517264520000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.871347660000000 ]dielectric_constant: - [ 7.283362220000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.283362220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.084270170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0166275400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014736000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015233500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001169000000000, -0.0008177000000000, 0.0002337400000000 ] - [ 0.0000468000000000, 0.0008186800000000, -0.0002311700000000 ] - [ 0.0001493300000000, 0.0000399200000000, 0.0000018400000000 ] - [ 0.0000468000000000, -0.0008186800000000, 0.0002311700000000 ] - [ 0.0001493300000000, -0.0000399200000000, -0.0000018400000000 ] - [ 0.0001169000000000, 0.0008177000000000, -0.0002337400000000 ] - [ 0.0000002400000000, 0.0000229100000000, 0.0000016500000000 ] - [ 0.0000483700000000, -0.0000482300000000, 0.0000371100000000 ] - [ -0.0000548300000000, 0.0000678000000000, -0.0000364000000000 ] - [ -0.0000408100000000, 0.0000675700000000, -0.0000466600000000 ] - [ -0.0000449900000000, 0.0000173500000000, 0.0000438200000000 ] - [ 0.0000869300000000, -0.0000185300000000, -0.0000027100000000 ] - [ 0.0000901600000000, -0.0000621400000000, -0.0000057500000000 ] - [ -0.0001038100000000, -0.0000234800000000, 0.0000008500000000 ] - [ 0.0000145600000000, -0.0000219000000000, 0.0000071900000000 ] - [ -0.0000449900000000, -0.0000173500000000, -0.0000438200000000 ] - [ 0.0000869300000000, 0.0000185300000000, 0.0000027100000000 ] - [ -0.0000408100000000, -0.0000675700000000, 0.0000466600000000 ] - [ 0.0000002400000000, -0.0000229100000000, -0.0000016500000000 ] - [ 0.0000483700000000, 0.0000482300000000, -0.0000371100000000 ] - [ -0.0000548300000000, -0.0000678000000000, 0.0000364000000000 ] - [ 0.0000145600000000, 0.0000219000000000, -0.0000071900000000 ] - [ 0.0000901600000000, 0.0000621400000000, 0.0000057500000000 ] - [ -0.0001038100000000, 0.0000234800000000, -0.0000008500000000 ] - [ 0.0007885700000000, 0.0000187900000000, -0.0000632700000000 ] - [ -0.0002995500000000, 0.0003076300000000, -0.0003670300000000 ] - [ -0.0003149700000000, -0.0002954200000000, 0.0002510000000000 ] - [ 0.0034248500000000, -0.0015129900000000, -0.0013716300000000 ] - [ 0.0035132100000000, 0.0015830200000000, 0.0013582400000000 ] - [ -0.0006322600000000, -0.0000063400000000, -0.0000588100000000 ] - [ -0.0001004500000000, 0.0002975100000000, -0.0000358600000000 ] - [ 0.0002147900000000, -0.0000031700000000, -0.0000550200000000 ] - [ -0.0001143800000000, -0.0003096500000000, -0.0000808800000000 ] - [ 0.0035132100000000, -0.0015830200000000, -0.0013582400000000 ] - [ -0.0006322600000000, 0.0000063400000000, 0.0000588100000000 ] - [ 0.0034248500000000, 0.0015129900000000, 0.0013716300000000 ] - [ 0.0007885700000000, -0.0000187900000000, 0.0000632700000000 ] - [ -0.0002995500000000, -0.0003076300000000, 0.0003670300000000 ] - [ -0.0003149700000000, 0.0002954200000000, -0.0002510000000000 ] - [ -0.0001143800000000, 0.0003096500000000, 0.0000808800000000 ] - [ -0.0001004500000000, -0.0002975100000000, 0.0000358600000000 ] - [ 0.0002147900000000, 0.0000031700000000, 0.0000550200000000 ] - [ 0.0000166500000000, -0.0000056700000000, -0.0000668700000000 ] - [ -0.0000298200000000, 0.0000016600000000, -0.0000578200000000 ] - [ 0.0000106500000000, -0.0000091500000000, -0.0000519900000000 ] - [ 0.0000152000000000, -0.0000006000000000, -0.0000607900000000 ] - [ 0.0000009800000000, -0.0000065900000000, -0.0000893100000000 ] - [ -0.0000164400000000, 0.0000091800000000, -0.0000273600000000 ] - [ -0.0000079600000000, 0.0000221900000000, -0.0000239900000000 ] - [ 0.0000049000000000, -0.0000070900000000, -0.0000918600000000 ] - [ 0.0000034600000000, 0.0000004900000000, -0.0000576000000000 ] - [ 0.0005643300000000, 0.0000012800000000, 0.0000564200000000 ] - [ -0.0003431600000000, 0.0001956000000000, -0.0002338300000000 ] - [ -0.0003247200000000, -0.0001991400000000, 0.0003482900000000 ] - [ 0.0002007900000000, 0.0003557800000000, 0.0003104100000000 ] - [ 0.0001888800000000, -0.0003550700000000, -0.0001973600000000 ] - [ -0.0004764700000000, 0.0000087000000000, 0.0000614400000000 ] - [ 0.0000662400000000, 0.0001803800000000, 0.0000233300000000 ] - [ -0.0000746000000000, -0.0000088100000000, 0.0000587700000000 ] - [ 0.0000729700000000, -0.0001824600000000, 0.0000920500000000 ] - [ 0.0005643300000000, -0.0000012800000000, -0.0000564200000000 ] - [ -0.0003431600000000, -0.0001956000000000, 0.0002338300000000 ] - [ -0.0003247200000000, 0.0001991400000000, -0.0003482900000000 ] - [ 0.0000729700000000, 0.0001824600000000, -0.0000920500000000 ] - [ 0.0000662400000000, -0.0001803800000000, -0.0000233300000000 ] - [ -0.0000746000000000, 0.0000088100000000, -0.0000587700000000 ] - [ 0.0001888800000000, 0.0003550700000000, 0.0001973600000000 ] - [ -0.0004764700000000, -0.0000087000000000, -0.0000614400000000 ] - [ 0.0002007900000000, -0.0003557800000000, -0.0003104100000000 ] - [ 0.0000152000000000, 0.0000006000000000, 0.0000607900000000 ] - [ 0.0000009800000000, 0.0000065900000000, 0.0000893100000000 ] - [ -0.0000164400000000, -0.0000091800000000, 0.0000273600000000 ] - [ 0.0000106500000000, 0.0000091500000000, 0.0000519900000000 ] - [ 0.0000166500000000, 0.0000056700000000, 0.0000668700000000 ] - [ -0.0000298200000000, -0.0000016600000000, 0.0000578200000000 ] - [ 0.0000049000000000, 0.0000070900000000, 0.0000918600000000 ] - [ 0.0000034600000000, -0.0000004900000000, 0.0000576000000000 ] - [ -0.0000079600000000, -0.0000221900000000, 0.0000239900000000 ] - [ -0.0031800100000000, -0.0000043900000000, -0.0000029500000000 ] - [ 0.0014647100000000, -0.0006706900000000, -0.0007442400000000 ] - [ 0.0014812400000000, 0.0006685000000000, 0.0007433200000000 ] - [ -0.0001746100000000, -0.0017293200000000, 0.0015442100000000 ] - [ -0.0001840100000000, 0.0017266400000000, -0.0015577500000000 ] - [ 0.0006465500000000, -0.0000016700000000, -0.0000000500000000 ] - [ -0.0001038100000000, -0.0004271800000000, 0.0001629600000000 ] - [ 0.0003071300000000, -0.0000042800000000, -0.0000032900000000 ] - [ -0.0000993000000000, 0.0004439800000000, -0.0001676700000000 ] - [ -0.0001840100000000, -0.0017266400000000, 0.0015577500000000 ] - [ 0.0006465500000000, 0.0000016700000000, 0.0000000500000000 ] - [ -0.0001746100000000, 0.0017293200000000, -0.0015442100000000 ] - [ -0.0031800100000000, 0.0000043900000000, 0.0000029500000000 ] - [ 0.0014647100000000, 0.0006706900000000, 0.0007442400000000 ] - [ 0.0014812400000000, -0.0006685000000000, -0.0007433200000000 ] - [ -0.0000993000000000, -0.0004439800000000, 0.0001676700000000 ] - [ -0.0001038100000000, 0.0004271800000000, -0.0001629600000000 ] - [ 0.0003071300000000, 0.0000042800000000, 0.0000032900000000 ] - [ -0.0000199700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000086700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000105100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000033300000000, -0.0000122300000000, -0.0000132200000000 ] - [ 0.0000026400000000, -0.0000009000000000, 0.0000213100000000 ] - [ -0.0000020800000000, -0.0000078500000000, -0.0000018800000000 ] - [ 0.0000026400000000, 0.0000009000000000, -0.0000213100000000 ] - [ -0.0000020800000000, 0.0000078500000000, 0.0000018800000000 ] - [ -0.0000033300000000, 0.0000122300000000, 0.0000132200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0212859800000000 ] - [ -0.0000263900000000, -0.0002792200000000, -0.0012814600000000 ] - [ 0.0000263900000000, -0.0002792200000000, -0.0012814600000000 ] - [ 0.0002550100000000, 0.0001167500000000, -0.0012814600000000 ] - [ -0.0002550100000000, 0.0001167500000000, -0.0012814600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008131900000000 ] - [ 0.0002286200000000, 0.0001624700000000, -0.0012814600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008145400000000 ] - [ -0.0002286200000000, 0.0001624700000000, -0.0012814600000000 ] - [ 0.0000000000000000, -0.0000952200000000, 0.0004139900000000 ] - [ 0.0000766900000000, -0.0000442800000000, 0.0003730700000000 ] - [ -0.0000766900000000, -0.0000442800000000, 0.0003730700000000 ] - [ -0.0000824600000000, 0.0000476100000000, 0.0004139900000000 ] - [ 0.0000824600000000, 0.0000476100000000, 0.0004139900000000 ] - [ 0.0000000000000000, 0.0000037700000000, 0.0004145000000000 ] - [ -0.0000032700000000, -0.0000018900000000, 0.0004145000000000 ] - [ 0.0000000000000000, 0.0000885600000000, 0.0003730700000000 ] - [ 0.0000032700000000, -0.0000018900000000, 0.0004145000000000 ] - [ -0.0000721700000000, 0.0000416700000000, 0.0004182000000000 ] - [ 0.0000000000000000, 0.0000314100000000, 0.0004158200000000 ] - [ 0.0000721700000000, 0.0000416700000000, 0.0004182000000000 ] - [ 0.0000000000000000, -0.0000833400000000, 0.0004182000000000 ] - [ -0.0000416200000000, -0.0000240300000000, 0.0003747600000000 ] - [ 0.0000416200000000, -0.0000240300000000, 0.0003747600000000 ] - [ -0.0000272000000000, -0.0000157000000000, 0.0004158200000000 ] - [ 0.0000272000000000, -0.0000157000000000, 0.0004158200000000 ] - [ 0.0000000000000000, 0.0000480600000000, 0.0003747600000000 ] - [ 0.0000000000000000, -0.0027196700000000, 0.0022497400000000 ] - [ -0.0003206200000000, 0.0001851100000000, 0.0004173500000000 ] - [ 0.0003206200000000, 0.0001851100000000, 0.0004173500000000 ] - [ -0.0023553000000000, 0.0013598300000000, 0.0022497400000000 ] - [ 0.0023553000000000, 0.0013598300000000, 0.0022497400000000 ] - [ 0.0000000000000000, 0.0001311100000000, 0.0003464000000000 ] - [ -0.0001135400000000, -0.0000655600000000, 0.0003464000000000 ] - [ 0.0000000000000000, -0.0003702200000000, 0.0004173500000000 ] - [ 0.0001135400000000, -0.0000655600000000, 0.0003464000000000 ] - [ -0.0022707200000000, 0.0013110000000000, 0.0023157300000000 ] - [ 0.0000000000000000, 0.0001333500000000, 0.0004768800000000 ] - [ 0.0022707200000000, 0.0013110000000000, 0.0023157300000000 ] - [ 0.0000000000000000, -0.0026220000000000, 0.0023157300000000 ] - [ 0.0003259800000000, 0.0001882100000000, 0.0005483400000000 ] - [ -0.0003259800000000, 0.0001882100000000, 0.0005483400000000 ] - [ -0.0001154900000000, -0.0000666800000000, 0.0004768800000000 ] - [ 0.0001154900000000, -0.0000666800000000, 0.0004768800000000 ] - [ 0.0000000000000000, -0.0003764100000000, 0.0005483400000000 ] - [ -0.0000099600000000, 0.0000057500000000, -0.0004975600000000 ] - [ 0.0000000000000000, 0.0000183200000000, -0.0004760100000000 ] - [ 0.0000099600000000, 0.0000057500000000, -0.0004975600000000 ] - [ 0.0000000000000000, -0.0000115000000000, -0.0004975600000000 ] - [ 0.0000047200000000, 0.0000027200000000, -0.0004793500000000 ] - [ -0.0000047200000000, 0.0000027200000000, -0.0004793500000000 ] - [ -0.0000158700000000, -0.0000091600000000, -0.0004760100000000 ] - [ 0.0000158700000000, -0.0000091600000000, -0.0004760100000000 ] - [ 0.0000000000000000, -0.0000054500000000, -0.0004793500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005441700000000 ] - [ -0.0003282400000000, 0.0001300700000000, -0.0003508400000000 ] - [ 0.0003282400000000, 0.0001300700000000, -0.0003508400000000 ] - [ 0.0000514800000000, -0.0003493000000000, -0.0003508400000000 ] - [ -0.0000514800000000, -0.0003493000000000, -0.0003508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004105900000000 ] - [ -0.0002767700000000, 0.0002192300000000, -0.0003508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000355200000000 ] - [ 0.0002767700000000, 0.0002192300000000, -0.0003508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006674500000000 ] - [ 0.0003181800000000, 0.0001287200000000, -0.0004809900000000 ] - [ -0.0003181800000000, 0.0001287200000000, -0.0004809900000000 ] - [ -0.0002705600000000, 0.0002111900000000, -0.0004809900000000 ] - [ 0.0002705600000000, 0.0002111900000000, -0.0004809900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001650300000000 ] - [ 0.0000476200000000, -0.0003399100000000, -0.0004809900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005379400000000 ] - [ -0.0000476200000000, -0.0003399100000000, -0.0004809900000000 ] - [ 0.0000000000000000, -0.0000176000000000, -0.0003606100000000 ] - [ 0.0000023100000000, -0.0000013300000000, -0.0003491200000000 ] - [ -0.0000023100000000, -0.0000013300000000, -0.0003491200000000 ] - [ -0.0000152400000000, 0.0000088000000000, -0.0003606100000000 ] - [ 0.0000152400000000, 0.0000088000000000, -0.0003606100000000 ] - [ 0.0000000000000000, 0.0000150400000000, -0.0003459500000000 ] - [ -0.0000130300000000, -0.0000075200000000, -0.0003459500000000 ] - [ 0.0000000000000000, 0.0000026600000000, -0.0003491200000000 ] - [ 0.0000130300000000, -0.0000075200000000, -0.0003459500000000 ] - [ 0.0000000000000000, 0.0018974300000000, 0.0020141500000000 ] - [ -0.0009064600000000, 0.0005233400000000, 0.0006480200000000 ] - [ 0.0009064600000000, 0.0005233400000000, 0.0006480200000000 ] - [ 0.0016432200000000, -0.0009487200000000, 0.0020141500000000 ] - [ -0.0016432200000000, -0.0009487200000000, 0.0020141500000000 ] - [ 0.0000000000000000, -0.0002424300000000, -0.0001267300000000 ] - [ 0.0002099500000000, 0.0001212100000000, -0.0001267300000000 ] - [ 0.0000000000000000, -0.0010466900000000, 0.0006480200000000 ] - [ -0.0002099500000000, 0.0001212100000000, -0.0001267300000000 ] - [ 0.0016515800000000, -0.0009535400000000, 0.0020366700000000 ] - [ 0.0000000000000000, -0.0002457100000000, -0.0001255400000000 ] - [ -0.0016515800000000, -0.0009535400000000, 0.0020366700000000 ] - [ 0.0000000000000000, 0.0019070800000000, 0.0020366700000000 ] - [ 0.0008944200000000, 0.0005164000000000, 0.0006493600000000 ] - [ -0.0008944200000000, 0.0005164000000000, 0.0006493600000000 ] - [ 0.0002127900000000, 0.0001228500000000, -0.0001255400000000 ] - [ -0.0002127900000000, 0.0001228500000000, -0.0001255400000000 ] - [ 0.0000000000000000, -0.0010327900000000, 0.0006493600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004452400000000 ] - [ -0.0000008100000000, 0.0000058000000000, 0.0004335400000000 ] - [ 0.0000008100000000, 0.0000058000000000, 0.0004335400000000 ] - [ -0.0000046200000000, -0.0000036100000000, 0.0004335400000000 ] - [ 0.0000046200000000, -0.0000036100000000, 0.0004335400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004277200000000 ] - [ -0.0000054300000000, -0.0000022000000000, 0.0004335400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004236100000000 ] - [ 0.0000054300000000, -0.0000022000000000, 0.0004335400000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007946100000000, -0.0000517200000000, 0.0000014100000000 ] - [ -0.0003449200000000, -0.0003237400000000, 0.0003283800000000 ] - [ -0.0002740500000000, 0.0002804800000000, -0.0003214300000000 ] - [ -0.0000758600000000, 0.0003224600000000, -0.0001093600000000 ] - [ -0.0001360400000000, -0.0002865400000000, 0.0001092200000000 ] - [ 0.0002139100000000, 0.0000423000000000, 0.0000025900000000 ] - [ 0.0034747100000000, -0.0015580100000000, -0.0023662600000000 ] - [ -0.0006334000000000, -0.0000346900000000, 0.0000016800000000 ] - [ 0.0034672100000000, 0.0015312100000000, 0.0022472100000000 ] - [ 0.0005650500000000, 0.0000007100000000, 0.0000000100000000 ] - [ -0.0002571300000000, -0.0000527700000000, -0.0003229400000000 ] - [ -0.0004106900000000, 0.0000544700000000, 0.0003219500000000 ] - [ 0.0001546000000000, 0.0001755000000000, 0.0000468000000000 ] - [ 0.0002320400000000, -0.0000473500000000, -0.0000493700000000 ] - [ -0.0004711800000000, -0.0000044000000000, -0.0000045100000000 ] - [ 0.0001127800000000, 0.0003638800000000, -0.0002744400000000 ] - [ -0.0000799000000000, 0.0000020700000000, 0.0000040600000000 ] - [ 0.0000326700000000, -0.0004919200000000, 0.0002744600000000 ] - [ -0.0000307900000000, -0.0000215100000000, 0.0000127600000000 ] - [ -0.0000242800000000, 0.0000335600000000, 0.0000016700000000 ] - [ 0.0000531300000000, -0.0000211700000000, -0.0000061900000000 ] - [ 0.0000054600000000, -0.0000441200000000, -0.0000027800000000 ] - [ 0.0000249000000000, -0.0000309900000000, 0.0000104600000000 ] - [ -0.0000280300000000, -0.0000053000000000, -0.0000103900000000 ] - [ -0.0000420800000000, 0.0000271200000000, -0.0000030700000000 ] - [ 0.0000295000000000, 0.0000128800000000, 0.0000003600000000 ] - [ 0.0000121800000000, 0.0000482100000000, 0.0000029100000000 ] - [ -0.0549928200000000, -0.0003106300000000, -0.0004285800000000 ] - [ 0.0059478700000000, -0.0004512000000000, 0.0005375100000000 ] - [ 0.0058760600000000, 0.0004493300000000, -0.0006928300000000 ] - [ 0.0007043700000000, -0.0034396200000000, -0.0002272300000000 ] - [ 0.0007131500000000, 0.0034682400000000, 0.0000662300000000 ] - [ 0.0004420200000000, 0.0000035300000000, -0.0000792600000000 ] - [ 0.0007052800000000, -0.0025595200000000, 0.0003898100000000 ] - [ 0.0004421700000000, -0.0000013300000000, -0.0000757600000000 ] - [ 0.0007121200000000, 0.0025462200000000, -0.0005453700000000 ] - [ 0.0000660700000000, 0.0002211400000000, -0.0008822900000000 ] - [ 0.0002307400000000, 0.0000092000000000, 0.0000771000000000 ] - [ 0.0000744600000000, -0.0002248000000000, 0.0010356100000000 ] - [ -0.0001358600000000, -0.0000136500000000, 0.0000790800000000 ] - [ 0.0000736100000000, 0.0000926000000000, 0.0000436100000000 ] - [ 0.0000558500000000, -0.0001013100000000, 0.0001088800000000 ] - [ 0.0000856400000000, -0.0001287200000000, -0.0001640800000000 ] - [ 0.0001077200000000, 0.0001369900000000, 0.0003193700000000 ] - [ -0.0003175700000000, 0.0000032500000000, 0.0000747000000000 ] - [ -0.0000645700000000, 0.0000627400000000, 0.0001098700000000 ] - [ 0.0001383400000000, 0.0000086500000000, -0.0000764400000000 ] - [ -0.0000649100000000, -0.0000657000000000, -0.0002679000000000 ] - [ 0.0000062900000000, -0.0000075200000000, -0.0000812600000000 ] - [ 0.0000042000000000, 0.0000792700000000, -0.0000005800000000 ] - [ -0.0000140000000000, -0.0000848000000000, -0.0001533000000000 ] - [ 0.0001115000000000, -0.0000607400000000, 0.0001689300000000 ] - [ 0.0001277300000000, 0.0000716600000000, -0.0003291000000000 ] - [ -0.0001770600000000, -0.0000002000000000, -0.0000773600000000 ] - [ -0.0022517000000000, -0.0000096000000000, 0.0000715000000000 ] - [ 0.0046414300000000, 0.0022250800000000, 0.0018790800000000 ] - [ 0.0046417200000000, -0.0022241600000000, -0.0017163400000000 ] - [ 0.0000483400000000, -0.0005669000000000, 0.0000361100000000 ] - [ 0.0000366900000000, 0.0005746200000000, 0.0001224500000000 ] - [ 0.0007898000000000, 0.0000289200000000, 0.0000703200000000 ] - [ 0.0011985200000000, -0.0020024000000000, 0.0034312800000000 ] - [ 0.0010310500000000, -0.0000115700000000, 0.0000816100000000 ] - [ 0.0012169700000000, 0.0019929600000000, -0.0032608400000000 ] - [ -0.0001765800000000, -0.0000039200000000, -0.0000762300000000 ] - [ 0.0001121400000000, 0.0000607100000000, -0.0001695900000000 ] - [ 0.0001290900000000, -0.0000674300000000, 0.0000161200000000 ] - [ 0.0000003400000000, -0.0000775400000000, -0.0000587800000000 ] - [ -0.0000078300000000, 0.0000867100000000, -0.0000988700000000 ] - [ 0.0000052800000000, 0.0000103300000000, -0.0000748000000000 ] - [ -0.0000659800000000, -0.0000644200000000, -0.0000996400000000 ] - [ 0.0001340500000000, -0.0000075100000000, -0.0000805900000000 ] - [ -0.0000590300000000, 0.0000650600000000, -0.0000473700000000 ] - [ -0.0000477000000000, -0.0000021400000000, 0.0000814500000000 ] - [ 0.0000421100000000, 0.0000018700000000, 0.0000792400000000 ] - [ 0.0000231800000000, -0.0000037600000000, 0.0000810100000000 ] - [ -0.0000169900000000, -0.0000210100000000, 0.0000785900000000 ] - [ -0.0000036900000000, 0.0000385700000000, 0.0000840900000000 ] - [ 0.0000311100000000, 0.0000027300000000, 0.0000732400000000 ] - [ -0.0000149400000000, -0.0000360500000000, 0.0000738700000000 ] - [ 0.0000601000000000, -0.0000008600000000, 0.0000800600000000 ] - [ -0.0000217700000000, 0.0000148500000000, 0.0000834100000000 ] - [ 0.0006805600000000, 0.0000039600000000, -0.0000033600000000 ] - [ -0.0003664000000000, 0.0001016500000000, 0.0002659500000000 ] - [ -0.0003532600000000, -0.0001048600000000, -0.0002570800000000 ] - [ 0.0000802200000000, 0.0003901700000000, -0.0002054100000000 ] - [ 0.0000645000000000, -0.0004016600000000, 0.0002064600000000 ] - [ -0.0001226200000000, -0.0000042700000000, 0.0000072400000000 ] - [ 0.0001119900000000, 0.0001346800000000, 0.0000540500000000 ] - [ -0.0002237600000000, 0.0000017400000000, 0.0000002400000000 ] - [ 0.0001067000000000, -0.0001162700000000, -0.0000578300000000 ] - [ 0.0124284500000000, 0.0044902000000000, 0.0085591700000000 ] - [ -0.0050212600000000, -0.0000065900000000, -0.0000031100000000 ] - [ 0.0119837500000000, -0.0041363200000000, -0.0080775600000000 ] - [ 0.0013980700000000, 0.0000104800000000, 0.0000022100000000 ] - [ -0.0009140900000000, -0.0023861200000000, 0.0003377100000000 ] - [ -0.0008874000000000, 0.0023721500000000, -0.0003311900000000 ] - [ -0.0011710200000000, 0.0014892500000000, -0.0003835500000000 ] - [ -0.0012004200000000, -0.0014921700000000, 0.0003878900000000 ] - [ 0.0047424700000000, 0.0000260900000000, -0.0000104400000000 ] - [ 0.0001753500000000, 0.0000020200000000, -0.0000116200000000 ] - [ -0.0000871900000000, -0.0000136500000000, -0.0000669500000000 ] - [ -0.0000924200000000, 0.0000223600000000, 0.0000533400000000 ] - [ 0.0000256600000000, 0.0001340900000000, -0.0000603600000000 ] - [ 0.0000302700000000, -0.0001421000000000, 0.0000557200000000 ] - [ -0.0000619900000000, -0.0000100400000000, -0.0000092700000000 ] - [ 0.0000980000000000, 0.0000505500000000, -0.0001246700000000 ] - [ -0.0002172500000000, 0.0000038500000000, 0.0000009600000000 ] - [ 0.0000945700000000, -0.0000460800000000, 0.0001065200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0015672800000000, 0.0022495200000000 ] - [ 0.0002702400000000, 0.0001560200000000, 0.0004877600000000 ] - [ -0.0002702400000000, 0.0001560200000000, 0.0004877600000000 ] - [ 0.0000541700000000, 0.0000312800000000, 0.0004079200000000 ] - [ -0.0000541700000000, 0.0000312800000000, 0.0004079200000000 ] - [ 0.0000000000000000, -0.0003120500000000, 0.0004877600000000 ] - [ -0.0013573000000000, 0.0007836400000000, 0.0022495200000000 ] - [ 0.0000000000000000, -0.0000625600000000, 0.0004079200000000 ] - [ 0.0013573000000000, 0.0007836400000000, 0.0022495200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006087400000000 ] - [ -0.0002138400000000, -0.0001252600000000, -0.0004181300000000 ] - [ 0.0002138400000000, -0.0001252600000000, -0.0004181300000000 ] - [ 0.0002154000000000, -0.0001225700000000, -0.0004181300000000 ] - [ -0.0002154000000000, -0.0001225700000000, -0.0004181300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004779100000000 ] - [ 0.0000015500000000, 0.0002478200000000, -0.0004181300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001030900000000 ] - [ -0.0000015500000000, 0.0002478200000000, -0.0004181300000000 ] - [ -0.0000341200000000, -0.0000197000000000, -0.0004259800000000 ] - [ 0.0000000000000000, -0.0000055900000000, -0.0004079300000000 ] - [ 0.0000341200000000, -0.0000197000000000, -0.0004259800000000 ] - [ 0.0000000000000000, -0.0000061600000000, -0.0004174800000000 ] - [ -0.0000048400000000, 0.0000028000000000, -0.0004079300000000 ] - [ 0.0000048400000000, 0.0000028000000000, -0.0004079300000000 ] - [ -0.0000053400000000, 0.0000030800000000, -0.0004174800000000 ] - [ 0.0000053400000000, 0.0000030800000000, -0.0004174800000000 ] - [ 0.0000000000000000, 0.0000394000000000, -0.0004259800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0586758100000000 ] - [ -0.0006101300000000, -0.0001826700000000, -0.0018612000000000 ] - [ 0.0006101300000000, -0.0001826700000000, -0.0018612000000000 ] - [ 0.0004632600000000, -0.0004370500000000, -0.0018612000000000 ] - [ -0.0004632600000000, -0.0004370500000000, -0.0018612000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007043000000000 ] - [ -0.0001468700000000, 0.0006197200000000, -0.0018612000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007107700000000 ] - [ 0.0001468700000000, 0.0006197200000000, -0.0018612000000000 ] - [ -0.0009582100000000, -0.0005532200000000, 0.0018693800000000 ] - [ 0.0000000000000000, -0.0000272600000000, -0.0001737000000000 ] - [ 0.0009582100000000, -0.0005532200000000, 0.0018693800000000 ] - [ 0.0000000000000000, -0.0002893400000000, -0.0000620300000000 ] - [ -0.0000236100000000, 0.0000136300000000, -0.0001737000000000 ] - [ 0.0000236100000000, 0.0000136300000000, -0.0001737000000000 ] - [ -0.0002505800000000, 0.0001446700000000, -0.0000620300000000 ] - [ 0.0002505800000000, 0.0001446700000000, -0.0000620300000000 ] - [ 0.0000000000000000, 0.0011064500000000, 0.0018693800000000 ] - [ 0.0000235400000000, 0.0000135900000000, 0.0004130900000000 ] - [ 0.0000000000000000, -0.0000154700000000, 0.0003304500000000 ] - [ -0.0000235400000000, 0.0000135900000000, 0.0004130900000000 ] - [ 0.0000000000000000, 0.0000998000000000, 0.0003819700000000 ] - [ -0.0000133900000000, 0.0000077300000000, 0.0003304500000000 ] - [ 0.0000133900000000, 0.0000077300000000, 0.0003304500000000 ] - [ 0.0000864300000000, -0.0000499000000000, 0.0003819700000000 ] - [ -0.0000864300000000, -0.0000499000000000, 0.0003819700000000 ] - [ 0.0000000000000000, -0.0000271800000000, 0.0004130900000000 ] - [ 0.0000000000000000, 0.0038731200000000, 0.0027229300000000 ] - [ 0.0017843900000000, 0.0010302200000000, 0.0009866200000000 ] - [ -0.0017843900000000, 0.0010302200000000, 0.0009866200000000 ] - [ -0.0000389300000000, -0.0000224800000000, -0.0005238100000000 ] - [ 0.0000389300000000, -0.0000224800000000, -0.0005238100000000 ] - [ 0.0000000000000000, -0.0020604300000000, 0.0009866200000000 ] - [ 0.0033542200000000, -0.0019365600000000, 0.0027229300000000 ] - [ 0.0000000000000000, 0.0000449500000000, -0.0005238100000000 ] - [ -0.0033542200000000, -0.0019365600000000, 0.0027229300000000 ] - [ 0.0000000000000000, -0.0002216900000000, 0.0004223400000000 ] - [ -0.0002570600000000, -0.0001484200000000, 0.0003909700000000 ] - [ 0.0002570600000000, -0.0001484200000000, 0.0003909700000000 ] - [ -0.0000698500000000, -0.0000403300000000, 0.0003315500000000 ] - [ 0.0000698500000000, -0.0000403300000000, 0.0003315500000000 ] - [ 0.0000000000000000, 0.0002968300000000, 0.0003909700000000 ] - [ -0.0001919900000000, 0.0001108400000000, 0.0004223400000000 ] - [ 0.0000000000000000, 0.0000806600000000, 0.0003315500000000 ] - [ 0.0001919900000000, 0.0001108400000000, 0.0004223400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004906200000000 ] - [ 0.0000089400000000, 0.0000043400000000, 0.0004880600000000 ] - [ -0.0000089400000000, 0.0000043400000000, 0.0004880600000000 ] - [ -0.0000082300000000, 0.0000055700000000, 0.0004880600000000 ] - [ 0.0000082300000000, 0.0000055700000000, 0.0004880600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004935400000000 ] - [ 0.0000007100000000, -0.0000099100000000, 0.0004880600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005219900000000 ] - [ -0.0000007100000000, -0.0000099100000000, 0.0004880600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013737400000000 ] - [ 0.0008221000000000, -0.0004606900000000, -0.0004487000000000 ] - [ -0.0008221000000000, -0.0004606900000000, -0.0004487000000000 ] - [ -0.0000120800000000, 0.0009423000000000, -0.0004487000000000 ] - [ 0.0000120800000000, 0.0009423000000000, -0.0004487000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001342000000000 ] - [ 0.0008100200000000, -0.0004816100000000, -0.0004487000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001223700000000 ] - [ -0.0008100200000000, -0.0004816100000000, -0.0004487000000000 ] - [ 0.0102705500000000, 0.0059297100000000, 0.0138804000000000 ] - [ 0.0000000000000000, 0.0008222000000000, 0.0015349700000000 ] - [ -0.0102705500000000, 0.0059297100000000, 0.0138804000000000 ] - [ 0.0000000000000000, -0.0007863000000000, 0.0018319900000000 ] - [ 0.0007120500000000, -0.0004111000000000, 0.0015349700000000 ] - [ -0.0007120500000000, -0.0004111000000000, 0.0015349700000000 ] - [ -0.0006809600000000, 0.0003931500000000, 0.0018319900000000 ] - [ 0.0006809600000000, 0.0003931500000000, 0.0018319900000000 ] - [ 0.0000000000000000, -0.0118594100000000, 0.0138804000000000 ] - [ 0.0000000000000000, -0.0000214500000000, -0.0004847200000000 ] - [ -0.0000595200000000, -0.0000343600000000, -0.0004517600000000 ] - [ 0.0000595200000000, -0.0000343600000000, -0.0004517600000000 ] - [ 0.0000432200000000, 0.0000249500000000, -0.0004357100000000 ] - [ -0.0000432200000000, 0.0000249500000000, -0.0004357100000000 ] - [ 0.0000000000000000, 0.0000687300000000, -0.0004517600000000 ] - [ -0.0000185700000000, 0.0000107200000000, -0.0004847200000000 ] - [ 0.0000000000000000, -0.0000499000000000, -0.0004357100000000 ] - [ 0.0000185700000000, 0.0000107200000000, -0.0004847200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0015868600000000, -0.0023205900000000 ] - [ -0.0003456400000000, -0.0001995600000000, -0.0004891800000000 ] - [ 0.0003456400000000, -0.0001995600000000, -0.0004891800000000 ] - [ 0.0000069900000000, 0.0000040300000000, -0.0004147200000000 ] - [ -0.0000069900000000, 0.0000040300000000, -0.0004147200000000 ] - [ 0.0000000000000000, 0.0003991100000000, -0.0004891800000000 ] - [ 0.0013742600000000, -0.0007934300000000, -0.0023205900000000 ] - [ 0.0000000000000000, -0.0000080700000000, -0.0004147200000000 ] - [ -0.0013742600000000, -0.0007934300000000, -0.0023205900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006098100000000 ] - [ 0.0003663700000000, 0.0001235500000000, 0.0004195900000000 ] - [ -0.0003663700000000, 0.0001235500000000, 0.0004195900000000 ] - [ -0.0002901900000000, 0.0002555100000000, 0.0004195900000000 ] - [ 0.0002901900000000, 0.0002555100000000, 0.0004195900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004718300000000 ] - [ 0.0000761900000000, -0.0003790600000000, 0.0004195900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001131000000000 ] - [ -0.0000761900000000, -0.0003790600000000, 0.0004195900000000 ] - [ -0.0000481900000000, -0.0000278200000000, 0.0004338400000000 ] - [ 0.0000000000000000, 0.0000714400000000, 0.0004113600000000 ] - [ 0.0000481900000000, -0.0000278200000000, 0.0004338400000000 ] - [ 0.0000000000000000, -0.0000781200000000, 0.0004164000000000 ] - [ 0.0000618700000000, -0.0000357200000000, 0.0004113600000000 ] - [ -0.0000618700000000, -0.0000357200000000, 0.0004113600000000 ] - [ -0.0000676500000000, 0.0000390600000000, 0.0004164000000000 ] - [ 0.0000676500000000, 0.0000390600000000, 0.0004164000000000 ] - [ 0.0000000000000000, 0.0000556500000000, 0.0004338400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0583277000000000 ] - [ 0.0006220000000000, 0.0001900200000000, 0.0017529300000000 ] - [ -0.0006220000000000, 0.0001900200000000, 0.0017529300000000 ] - [ -0.0004755600000000, 0.0004436600000000, 0.0017529300000000 ] - [ 0.0004755600000000, 0.0004436600000000, 0.0017529300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005969000000000 ] - [ 0.0001464400000000, -0.0006336700000000, 0.0017529300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005924300000000 ] - [ -0.0001464400000000, -0.0006336700000000, 0.0017529300000000 ] - [ 0.0009570000000000, 0.0005525200000000, -0.0017852700000000 ] - [ 0.0000000000000000, 0.0000465200000000, 0.0002827100000000 ] - [ -0.0009570000000000, 0.0005525200000000, -0.0017852700000000 ] - [ 0.0000000000000000, 0.0002659800000000, 0.0001777600000000 ] - [ 0.0000402900000000, -0.0000232600000000, 0.0002827100000000 ] - [ -0.0000402900000000, -0.0000232600000000, 0.0002827100000000 ] - [ 0.0002303500000000, -0.0001329900000000, 0.0001777600000000 ] - [ -0.0002303500000000, -0.0001329900000000, 0.0001777600000000 ] - [ 0.0000000000000000, -0.0011050400000000, -0.0017852700000000 ] - [ -0.0000290300000000, -0.0000167600000000, -0.0005318400000000 ] - [ 0.0000000000000000, 0.0000306300000000, -0.0004457300000000 ] - [ 0.0000290300000000, -0.0000167600000000, -0.0005318400000000 ] - [ 0.0000000000000000, -0.0001172800000000, -0.0005007900000000 ] - [ 0.0000265300000000, -0.0000153200000000, -0.0004457300000000 ] - [ -0.0000265300000000, -0.0000153200000000, -0.0004457300000000 ] - [ -0.0001015700000000, 0.0000586400000000, -0.0005007900000000 ] - [ 0.0001015700000000, 0.0000586400000000, -0.0005007900000000 ] - [ 0.0000000000000000, 0.0000335200000000, -0.0005318400000000 ] - [ 0.0000000000000000, -0.0038497500000000, -0.0025870100000000 ] - [ -0.0018087700000000, -0.0010443000000000, -0.0008722300000000 ] - [ 0.0018087700000000, -0.0010443000000000, -0.0008722300000000 ] - [ 0.0000486600000000, 0.0000280900000000, 0.0006416200000000 ] - [ -0.0000486600000000, 0.0000280900000000, 0.0006416200000000 ] - [ 0.0000000000000000, 0.0020885900000000, -0.0008722300000000 ] - [ -0.0033339800000000, 0.0019248800000000, -0.0025870100000000 ] - [ 0.0000000000000000, -0.0000561800000000, 0.0006416200000000 ] - [ 0.0033339800000000, 0.0019248800000000, -0.0025870100000000 ] - [ 0.0000000000000000, 0.0002134400000000, -0.0005224600000000 ] - [ 0.0002424900000000, 0.0001400000000000, -0.0004940400000000 ] - [ -0.0002424900000000, 0.0001400000000000, -0.0004940400000000 ] - [ 0.0000798700000000, 0.0000461100000000, -0.0004449300000000 ] - [ -0.0000798700000000, 0.0000461100000000, -0.0004449300000000 ] - [ 0.0000000000000000, -0.0002800000000000, -0.0004940400000000 ] - [ 0.0001848400000000, -0.0001067200000000, -0.0005224600000000 ] - [ 0.0000000000000000, -0.0000922200000000, -0.0004449300000000 ] - [ -0.0001848400000000, -0.0001067200000000, -0.0005224600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003821400000000 ] - [ 0.0000116500000000, -0.0000057800000000, -0.0003784900000000 ] - [ -0.0000116500000000, -0.0000057800000000, -0.0003784900000000 ] - [ -0.0000008200000000, 0.0000129800000000, -0.0003784900000000 ] - [ 0.0000008200000000, 0.0000129800000000, -0.0003784900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003964100000000 ] - [ 0.0000108300000000, -0.0000072000000000, -0.0003784900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004092800000000 ] - [ -0.0000108300000000, -0.0000072000000000, -0.0003784900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013767300000000 ] - [ -0.0008373800000000, 0.0004551700000000, 0.0004500500000000 ] - [ 0.0008373800000000, 0.0004551700000000, 0.0004500500000000 ] - [ 0.0000245000000000, -0.0009527800000000, 0.0004500500000000 ] - [ -0.0000245000000000, -0.0009527800000000, 0.0004500500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001259500000000 ] - [ -0.0008128800000000, 0.0004976100000000, 0.0004500500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001172200000000 ] - [ 0.0008128800000000, 0.0004976100000000, 0.0004500500000000 ] - [ -0.0099252600000000, -0.0057303500000000, -0.0137471500000000 ] - [ 0.0000000000000000, -0.0008445800000000, -0.0015373800000000 ] - [ 0.0099252600000000, -0.0057303500000000, -0.0137471500000000 ] - [ 0.0000000000000000, 0.0008111800000000, -0.0018219400000000 ] - [ -0.0007314300000000, 0.0004222900000000, -0.0015373800000000 ] - [ 0.0007314300000000, 0.0004222900000000, -0.0015373800000000 ] - [ 0.0007025000000000, -0.0004055900000000, -0.0018219400000000 ] - [ -0.0007025000000000, -0.0004055900000000, -0.0018219400000000 ] - [ 0.0000000000000000, 0.0114607100000000, -0.0137471500000000 ] - [ 0.0000000000000000, 0.0000226600000000, 0.0004770600000000 ] - [ 0.0000708500000000, 0.0000409000000000, 0.0004487700000000 ] - [ -0.0000708500000000, 0.0000409000000000, 0.0004487700000000 ] - [ -0.0000514200000000, -0.0000296900000000, 0.0004402800000000 ] - [ 0.0000514200000000, -0.0000296900000000, 0.0004402800000000 ] - [ 0.0000000000000000, -0.0000818100000000, 0.0004487700000000 ] - [ 0.0000196300000000, -0.0000113300000000, 0.0004770600000000 ] - [ 0.0000000000000000, 0.0000593800000000, 0.0004402800000000 ] - [ -0.0000196300000000, -0.0000113300000000, 0.0004770600000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031758600000000, -0.0000463600000000, -0.0000010500000000 ] - [ 0.0014350800000000, 0.0006510800000000, 0.0009063200000000 ] - [ 0.0015089600000000, -0.0006908800000000, -0.0009025500000000 ] - [ -0.0000741100000000, -0.0004155600000000, 0.0002034500000000 ] - [ -0.0001298400000000, 0.0004517600000000, -0.0002025100000000 ] - [ 0.0003099500000000, 0.0000463200000000, 0.0000008000000000 ] - [ -0.0002234900000000, -0.0017127000000000, 0.0016391700000000 ] - [ 0.0006486800000000, -0.0000348400000000, 0.0000000900000000 ] - [ -0.0001351200000000, 0.0017464900000000, -0.0016399000000000 ] - [ -0.0000161900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000864200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000688700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000387700000000, 0.0000592900000000, -0.0000081300000000 ] - [ 0.0000392100000000, 0.0000683800000000, 0.0000068200000000 ] - [ -0.0000020000000000, -0.0000030600000000, -0.0000044600000000 ] - [ 0.0000392100000000, -0.0000683800000000, -0.0000068200000000 ] - [ -0.0000020000000000, 0.0000030600000000, 0.0000044600000000 ] - [ -0.0000387700000000, -0.0000592900000000, 0.0000081300000000 ] - [ -0.0002234900000000, 0.0017127000000000, -0.0016391700000000 ] - [ 0.0006486800000000, 0.0000348400000000, -0.0000000900000000 ] - [ -0.0001351200000000, -0.0017464900000000, 0.0016399000000000 ] - [ 0.0003099500000000, -0.0000463200000000, -0.0000008000000000 ] - [ -0.0000741100000000, 0.0004155600000000, -0.0002034500000000 ] - [ -0.0001298400000000, -0.0004517600000000, 0.0002025100000000 ] - [ 0.0014350800000000, -0.0006510800000000, -0.0009063200000000 ] - [ 0.0015089600000000, 0.0006908800000000, 0.0009025500000000 ] - [ -0.0031758600000000, 0.0000463600000000, 0.0000010500000000 ] - [ 0.0006828700000000, 0.0000035800000000, -0.0000750500000000 ] - [ -0.0003538400000000, 0.0001474500000000, -0.0009083200000000 ] - [ -0.0003703800000000, -0.0001388700000000, 0.0007583000000000 ] - [ 0.0001032900000000, 0.0003852700000000, 0.0007416400000000 ] - [ 0.0001131700000000, -0.0003678700000000, -0.0008889300000000 ] - [ -0.0002209800000000, 0.0000018400000000, -0.0000730100000000 ] - [ 0.0000792000000000, 0.0001384900000000, -0.0000917400000000 ] - [ -0.0001297800000000, -0.0000029700000000, -0.0000749900000000 ] - [ 0.0000732500000000, -0.0001578500000000, -0.0000557500000000 ] - [ 0.0124404400000000, 0.0044599100000000, 0.0103710900000000 ] - [ -0.0050238700000000, 0.0000056600000000, 0.0000715600000000 ] - [ 0.0119781100000000, -0.0041623600000000, -0.0098260700000000 ] - [ 0.0013963800000000, -0.0000148400000000, 0.0000780000000000 ] - [ -0.0008926100000000, -0.0023793800000000, 0.0007917400000000 ] - [ -0.0009087100000000, 0.0023756900000000, -0.0006497200000000 ] - [ -0.0011911100000000, 0.0014986200000000, -0.0006231000000000 ] - [ -0.0011748200000000, -0.0014853600000000, 0.0007633700000000 ] - [ 0.0047389200000000, 0.0000631900000000, 0.0000232000000000 ] - [ 0.0000925600000000, -0.0000500600000000, -0.0000530300000000 ] - [ -0.0002143700000000, 0.0000074300000000, -0.0000770900000000 ] - [ 0.0000976400000000, 0.0000453100000000, -0.0000891800000000 ] - [ -0.0000613800000000, -0.0000086300000000, -0.0000744500000000 ] - [ 0.0000353800000000, -0.0001415200000000, -0.0001216900000000 ] - [ 0.0000204800000000, 0.0001396000000000, -0.0000266400000000 ] - [ -0.0001011900000000, 0.0000199900000000, -0.0000061600000000 ] - [ -0.0000813500000000, -0.0000102600000000, -0.0001399300000000 ] - [ 0.0001774900000000, 0.0000018000000000, -0.0000722600000000 ] - [ 0.0001774900000000, -0.0000018000000000, 0.0000722600000000 ] - [ -0.0001011900000000, -0.0000199900000000, 0.0000061600000000 ] - [ -0.0000813500000000, 0.0000102600000000, 0.0001399300000000 ] - [ 0.0000353800000000, 0.0001415200000000, 0.0001216900000000 ] - [ 0.0000204800000000, -0.0001396000000000, 0.0000266400000000 ] - [ -0.0000613800000000, 0.0000086300000000, 0.0000744500000000 ] - [ 0.0000925600000000, 0.0000500600000000, 0.0000530300000000 ] - [ -0.0002143700000000, -0.0000074300000000, 0.0000770900000000 ] - [ 0.0000976400000000, -0.0000453100000000, 0.0000891800000000 ] - [ 0.0047389200000000, -0.0000631900000000, -0.0000232000000000 ] - [ -0.0011911100000000, -0.0014986200000000, 0.0006231000000000 ] - [ -0.0011748200000000, 0.0014853600000000, -0.0007633700000000 ] - [ -0.0008926100000000, 0.0023793800000000, -0.0007917400000000 ] - [ -0.0009087100000000, -0.0023756900000000, 0.0006497200000000 ] - [ 0.0013963800000000, 0.0000148400000000, -0.0000780000000000 ] - [ 0.0124404400000000, -0.0044599100000000, -0.0103710900000000 ] - [ -0.0050238700000000, -0.0000056600000000, -0.0000715600000000 ] - [ 0.0119781100000000, 0.0041623600000000, 0.0098260700000000 ] - [ 0.0006828700000000, -0.0000035800000000, 0.0000750500000000 ] - [ -0.0003538400000000, -0.0001474500000000, 0.0009083200000000 ] - [ -0.0003703800000000, 0.0001388700000000, -0.0007583000000000 ] - [ 0.0000732500000000, 0.0001578500000000, 0.0000557500000000 ] - [ 0.0000792000000000, -0.0001384900000000, 0.0000917400000000 ] - [ -0.0001297800000000, 0.0000029700000000, 0.0000749900000000 ] - [ 0.0001131700000000, 0.0003678700000000, 0.0008889300000000 ] - [ -0.0002209800000000, -0.0000018400000000, 0.0000730100000000 ] - [ 0.0001032900000000, -0.0003852700000000, -0.0007416400000000 ] - [ -0.0785775200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0163172300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0161427800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001768500000000, -0.0094667300000000, 0.0045336600000000 ] - [ -0.0001980200000000, 0.0094838000000000, -0.0045547600000000 ] - [ 0.0019214300000000, 0.0000024400000000, 0.0000019100000000 ] - [ -0.0001980200000000, -0.0094838000000000, 0.0045547600000000 ] - [ 0.0019214300000000, -0.0000024400000000, -0.0000019100000000 ] - [ -0.0001768500000000, 0.0094667300000000, -0.0045336600000000 ] - [ -0.0003559900000000, -0.0001981300000000, 0.0004292300000000 ] - [ 0.0007252200000000, -0.0000043400000000, 0.0000046200000000 ] - [ -0.0003610000000000, 0.0001960900000000, -0.0004183500000000 ] - [ -0.0007240700000000, 0.0000102200000000, 0.0000053800000000 ] - [ 0.0003551900000000, 0.0002151100000000, 0.0001557500000000 ] - [ 0.0003697700000000, -0.0002098800000000, -0.0001569900000000 ] - [ 0.0000323800000000, -0.0004330600000000, 0.0002761800000000 ] - [ 0.0000212600000000, 0.0004273100000000, -0.0002619000000000 ] - [ -0.0000187300000000, 0.0000018900000000, 0.0000088500000000 ] - [ -0.0000187300000000, -0.0000018900000000, -0.0000088500000000 ] - [ 0.0000323800000000, 0.0004330600000000, -0.0002761800000000 ] - [ 0.0000212600000000, -0.0004273100000000, 0.0002619000000000 ] - [ 0.0003551900000000, -0.0002151100000000, -0.0001557500000000 ] - [ 0.0003697700000000, 0.0002098800000000, 0.0001569900000000 ] - [ -0.0007240700000000, -0.0000102200000000, -0.0000053800000000 ] - [ -0.0003559900000000, 0.0001981300000000, -0.0004292300000000 ] - [ 0.0007252200000000, 0.0000043400000000, -0.0000046200000000 ] - [ -0.0003610000000000, -0.0001960900000000, 0.0004183500000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0017547400000000, 0.0020283800000000 ] - [ 0.0007064100000000, 0.0004078400000000, 0.0006449300000000 ] - [ -0.0007064100000000, 0.0004078400000000, 0.0006449300000000 ] - [ 0.0001945900000000, 0.0001123500000000, -0.0001301700000000 ] - [ -0.0001945900000000, 0.0001123500000000, -0.0001301700000000 ] - [ 0.0000000000000000, -0.0008156900000000, 0.0006449300000000 ] - [ 0.0015196500000000, -0.0008773700000000, 0.0020283800000000 ] - [ 0.0000000000000000, -0.0002246900000000, -0.0001301700000000 ] - [ -0.0015196500000000, -0.0008773700000000, 0.0020283800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004511200000000 ] - [ 0.0000756800000000, 0.0000194500000000, 0.0004337900000000 ] - [ -0.0000756800000000, 0.0000194500000000, 0.0004337900000000 ] - [ -0.0000546900000000, 0.0000558200000000, 0.0004337900000000 ] - [ 0.0000546900000000, 0.0000558200000000, 0.0004337900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004207300000000 ] - [ 0.0000210000000000, -0.0000752700000000, 0.0004337900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004301600000000 ] - [ -0.0000210000000000, -0.0000752700000000, 0.0004337900000000 ] - [ -0.0015833600000000, -0.0009141500000000, 0.0020184900000000 ] - [ 0.0000000000000000, -0.0001592000000000, -0.0001276800000000 ] - [ 0.0015833600000000, -0.0009141500000000, 0.0020184900000000 ] - [ 0.0000000000000000, -0.0009000400000000, 0.0006453200000000 ] - [ -0.0001378700000000, 0.0000796000000000, -0.0001276800000000 ] - [ 0.0001378700000000, 0.0000796000000000, -0.0001276800000000 ] - [ -0.0007794600000000, 0.0004500200000000, 0.0006453200000000 ] - [ 0.0007794600000000, 0.0004500200000000, 0.0006453200000000 ] - [ 0.0000000000000000, 0.0018283100000000, 0.0020184900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014420300000000 ] - [ -0.0002532200000000, 0.0000921200000000, -0.0005181600000000 ] - [ 0.0002532200000000, 0.0000921200000000, -0.0005181600000000 ] - [ 0.0000468300000000, -0.0002653500000000, -0.0005181600000000 ] - [ -0.0000468300000000, -0.0002653500000000, -0.0005181600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001863400000000 ] - [ -0.0002063900000000, 0.0001732300000000, -0.0005181600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000582600000000 ] - [ 0.0002063900000000, 0.0001732300000000, -0.0005181600000000 ] - [ 0.0084641200000000, 0.0048867600000000, 0.0139578600000000 ] - [ 0.0000000000000000, 0.0003948700000000, 0.0015998400000000 ] - [ -0.0084641200000000, 0.0048867600000000, 0.0139578600000000 ] - [ 0.0000000000000000, -0.0004579100000000, 0.0018936000000000 ] - [ 0.0003419700000000, -0.0001974400000000, 0.0015998400000000 ] - [ -0.0003419700000000, -0.0001974400000000, 0.0015998400000000 ] - [ -0.0003965600000000, 0.0002289500000000, 0.0018936000000000 ] - [ 0.0003965600000000, 0.0002289500000000, 0.0018936000000000 ] - [ 0.0000000000000000, -0.0097735200000000, 0.0139578600000000 ] - [ 0.0001150000000000, 0.0000664000000000, -0.0005541100000000 ] - [ 0.0000000000000000, 0.0000739400000000, -0.0005072600000000 ] - [ -0.0001150000000000, 0.0000664000000000, -0.0005541100000000 ] - [ 0.0000000000000000, 0.0000636300000000, -0.0005237100000000 ] - [ 0.0000640400000000, -0.0000369700000000, -0.0005072600000000 ] - [ -0.0000640400000000, -0.0000369700000000, -0.0005072600000000 ] - [ 0.0000551000000000, -0.0000318100000000, -0.0005237100000000 ] - [ -0.0000551000000000, -0.0000318100000000, -0.0005237100000000 ] - [ 0.0000000000000000, -0.0001327900000000, -0.0005541100000000 ] - [ 0.0000000000000000, -0.0001405900000000, -0.0004157700000000 ] - [ -0.0000728100000000, -0.0000420400000000, -0.0003825800000000 ] - [ 0.0000728100000000, -0.0000420400000000, -0.0003825800000000 ] - [ -0.0000505200000000, -0.0000291700000000, -0.0003675000000000 ] - [ 0.0000505200000000, -0.0000291700000000, -0.0003675000000000 ] - [ 0.0000000000000000, 0.0000840800000000, -0.0003825800000000 ] - [ -0.0001217500000000, 0.0000702900000000, -0.0004157700000000 ] - [ 0.0000000000000000, 0.0000583400000000, -0.0003675000000000 ] - [ 0.0001217500000000, 0.0000702900000000, -0.0004157700000000 ] - [ 0.0000000000000000, -0.0094400700000000, 0.0136695600000000 ] - [ 0.0003720200000000, 0.0002147800000000, 0.0017640500000000 ] - [ -0.0003720200000000, 0.0002147800000000, 0.0017640500000000 ] - [ -0.0003298800000000, -0.0001904500000000, 0.0014714700000000 ] - [ 0.0003298800000000, -0.0001904500000000, 0.0014714700000000 ] - [ 0.0000000000000000, -0.0004295700000000, 0.0017640500000000 ] - [ -0.0081753400000000, 0.0047200300000000, 0.0136695600000000 ] - [ 0.0000000000000000, 0.0003809100000000, 0.0014714700000000 ] - [ 0.0081753400000000, 0.0047200300000000, 0.0136695600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013046100000000 ] - [ 0.0002722100000000, 0.0000880500000000, -0.0003796600000000 ] - [ -0.0002722100000000, 0.0000880500000000, -0.0003796600000000 ] - [ -0.0002123600000000, 0.0001917200000000, -0.0003796600000000 ] - [ 0.0002123600000000, 0.0001917200000000, -0.0003796600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001932000000000 ] - [ 0.0000598500000000, -0.0002797600000000, -0.0003796600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000481100000000 ] - [ -0.0000598500000000, -0.0002797600000000, -0.0003796600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0665420700000000 ] - [ -0.0000122800000000, -0.0052510000000000, -0.0075673200000000 ] - [ 0.0000122800000000, -0.0052510000000000, -0.0075673200000000 ] - [ 0.0045536300000000, 0.0026148700000000, -0.0075673200000000 ] - [ -0.0045536300000000, 0.0026148700000000, -0.0075673200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012951100000000 ] - [ 0.0045413600000000, 0.0026361300000000, -0.0075673200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013098100000000 ] - [ -0.0045413600000000, 0.0026361300000000, -0.0075673200000000 ] - [ 0.0004286800000000, 0.0002475000000000, 0.0007201000000000 ] - [ 0.0000000000000000, 0.0001696800000000, 0.0004045800000000 ] - [ -0.0004286800000000, 0.0002475000000000, 0.0007201000000000 ] - [ 0.0000000000000000, 0.0003251700000000, 0.0003340700000000 ] - [ 0.0001469500000000, -0.0000848400000000, 0.0004045800000000 ] - [ -0.0001469500000000, -0.0000848400000000, 0.0004045800000000 ] - [ 0.0002816100000000, -0.0001625900000000, 0.0003340700000000 ] - [ -0.0002816100000000, -0.0001625900000000, 0.0003340700000000 ] - [ 0.0000000000000000, -0.0004950000000000, 0.0007201000000000 ] - [ 0.0000000000000000, -0.0004887800000000, 0.0007091300000000 ] - [ -0.0002678900000000, -0.0001546700000000, 0.0003270500000000 ] - [ 0.0002678900000000, -0.0001546700000000, 0.0003270500000000 ] - [ -0.0001604200000000, -0.0000926200000000, 0.0004079300000000 ] - [ 0.0001604200000000, -0.0000926200000000, 0.0004079300000000 ] - [ 0.0000000000000000, 0.0003093300000000, 0.0003270500000000 ] - [ -0.0004233000000000, 0.0002443900000000, 0.0007091300000000 ] - [ 0.0000000000000000, 0.0001852400000000, 0.0004079300000000 ] - [ 0.0004233000000000, 0.0002443900000000, 0.0007091300000000 ]