# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5fa7e91-2964-4029-a718-112573396825/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 NaLuO2 / R-3m (166) / materials id 755311](https://mdr.nims.go.jp/datasets/82f588af-f340-4974-949d-a3de55562d0f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.644443133333335, 0.949419686666666, 5.470039203333328 ] # a - [ -1.644443136666665, 0.949419686666666, 5.470039203333328 ] # b - [ 0.000000003333335, -1.898839373333334, 5.470039203333328 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Lu # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 174.966800 - symbol: O # 3 coordinates: [ 0.764177640000000, 0.764177630000000, 0.764177640000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.235822370000000, 0.235822370000001, 0.235822370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.304054296167559, 0.175545830272992, 0.060938015422304 ] # a* - [ -0.304054296167559, 0.175545829205483, 0.060938015422304 ] # b* - [ -0.000000000000000, -0.351091659478475, 0.060938015422304 ] # c*unit_cell: lattice: - [ 3.288886270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.644443140000000, 2.848259060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.410117610000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 4 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 4 - symbol: Lu # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.097510970000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235822370000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.430844300000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.569155700000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764177630000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.902489030000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 9.866658810000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.933329420000000, 8.544777180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.410117610000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Lu # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: Lu # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 174.966800 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.097510970000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.235822370000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.430844300000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.569155700000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.764177630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.902489030000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.902489030000000 ] mass: 15.999400 reduced_to: 64born_effective_charge:- # 1 (Na) - [ 0.977604640000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.977604640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.349348730000000 ]- # 2 (Lu) - [ 4.055758970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.055758970000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.186913440000000 ]- # 3 (O) - [ -2.516681810000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.516681810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.768131080000000 ]- # 4 (O) - [ -2.516681810000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.516681810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.768131080000000 ]dielectric_constant: - [ 3.791262900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.791262900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.043643410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0286920200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0054480300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0054513700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004152000000000, -0.0029559100000000, 0.0002090900000000 ] - [ 0.0003601100000000, 0.0028921400000000, -0.0002100800000000 ] - [ 0.0004766400000000, -0.0000010000000000, 0.0000031400000000 ] - [ 0.0003601100000000, -0.0028921400000000, 0.0002100800000000 ] - [ 0.0004766400000000, 0.0000010000000000, -0.0000031400000000 ] - [ 0.0004152000000000, 0.0029559100000000, -0.0002090900000000 ] - [ -0.0000523500000000, 0.0000155800000000, 0.0001326300000000 ] - [ 0.0001388300000000, -0.0000087800000000, 0.0000006500000000 ] - [ -0.0000829500000000, 0.0000106200000000, -0.0001306300000000 ] - [ -0.0000622000000000, 0.0000261800000000, 0.0000010000000000 ] - [ 0.0000204400000000, 0.0000679000000000, 0.0000050500000000 ] - [ 0.0000419700000000, -0.0000552400000000, -0.0000040400000000 ] - [ 0.0000586900000000, -0.0000729900000000, 0.0000801500000000 ] - [ 0.0000129200000000, 0.0000412200000000, -0.0000809200000000 ] - [ -0.0000720300000000, -0.0000214800000000, -0.0000026300000000 ] - [ -0.0000720300000000, 0.0000214800000000, 0.0000026300000000 ] - [ 0.0000586900000000, 0.0000729900000000, -0.0000801500000000 ] - [ 0.0000129200000000, -0.0000412200000000, 0.0000809200000000 ] - [ 0.0000204400000000, -0.0000679000000000, -0.0000050500000000 ] - [ 0.0000419700000000, 0.0000552400000000, 0.0000040400000000 ] - [ -0.0000622000000000, -0.0000261800000000, -0.0000010000000000 ] - [ -0.0000523500000000, -0.0000155800000000, -0.0001326300000000 ] - [ 0.0001388300000000, 0.0000087800000000, -0.0000006500000000 ] - [ -0.0000829500000000, -0.0000106200000000, 0.0001306300000000 ] - [ -0.0061630400000000, -0.0000133200000000, -0.0000439000000000 ] - [ 0.0027128600000000, 0.0015532700000000, 0.0016836000000000 ] - [ 0.0026999400000000, -0.0016009100000000, -0.0017045800000000 ] - [ 0.0000138700000000, -0.0012058800000000, 0.0002377100000000 ] - [ 0.0000027400000000, 0.0012322300000000, -0.0002395300000000 ] - [ -0.0000134100000000, 0.0000322400000000, -0.0000005600000000 ] - [ 0.0003677800000000, -0.0037924000000000, 0.0067888700000000 ] - [ 0.0021280100000000, 0.0000107600000000, -0.0000101200000000 ] - [ 0.0003786300000000, 0.0037698500000000, -0.0067930000000000 ] - [ -0.0000941500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000536800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000348400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000030200000000, -0.0000283300000000, -0.0000127500000000 ] - [ -0.0000213300000000, 0.0000326200000000, -0.0000023900000000 ] - [ 0.0000119600000000, 0.0000059600000000, -0.0000112500000000 ] - [ -0.0000213300000000, -0.0000326200000000, 0.0000023900000000 ] - [ 0.0000119600000000, -0.0000059600000000, 0.0000112500000000 ] - [ 0.0000030200000000, 0.0000283300000000, 0.0000127500000000 ] - [ 0.0003677800000000, 0.0037924000000000, -0.0067888700000000 ] - [ 0.0021280100000000, -0.0000107600000000, 0.0000101200000000 ] - [ 0.0003786300000000, -0.0037698500000000, 0.0067930000000000 ] - [ -0.0000134100000000, -0.0000322400000000, 0.0000005600000000 ] - [ 0.0000138700000000, 0.0012058800000000, -0.0002377100000000 ] - [ 0.0000027400000000, -0.0012322300000000, 0.0002395300000000 ] - [ 0.0027128600000000, -0.0015532700000000, -0.0016836000000000 ] - [ 0.0026999400000000, 0.0016009100000000, 0.0017045800000000 ] - [ -0.0061630400000000, 0.0000133200000000, 0.0000439000000000 ] - [ 0.0026930700000000, -0.0011989700000000, -0.0029404800000000 ] - [ -0.0017226000000000, 0.0000086800000000, 0.0002347500000000 ] - [ 0.0025577900000000, 0.0012681700000000, 0.0035098400000000 ] - [ 0.0004768700000000, 0.0000055400000000, 0.0002339800000000 ] - [ -0.0002199900000000, -0.0008653900000000, 0.0001048600000000 ] - [ -0.0002309000000000, 0.0008670300000000, 0.0003060300000000 ] - [ -0.0014169200000000, 0.0010900800000000, -0.0009968800000000 ] - [ -0.0014044300000000, -0.0010912500000000, 0.0014451600000000 ] - [ 0.0047605600000000, 0.0000026900000000, 0.0002135800000000 ] - [ 0.0015676100000000, -0.0000022300000000, -0.0002283600000000 ] - [ -0.0008059700000000, 0.0002352600000000, -0.0008063800000000 ] - [ -0.0007958000000000, -0.0002268300000000, 0.0003211800000000 ] - [ 0.0004621500000000, 0.0006372500000000, 0.0001003300000000 ] - [ 0.0004688300000000, -0.0006373500000000, -0.0005409000000000 ] - [ -0.0009026900000000, 0.0000068900000000, -0.0002321000000000 ] - [ 0.0001754700000000, 0.0006581400000000, -0.0004703100000000 ] - [ -0.0003296800000000, -0.0000064100000000, -0.0002449600000000 ] - [ 0.0001923100000000, -0.0006639500000000, 0.0000210100000000 ] - [ 0.0000395000000000, -0.0000069000000000, 0.0002194100000000 ] - [ -0.0000175800000000, -0.0000203800000000, 0.0001718900000000 ] - [ -0.0000226500000000, 0.0000238200000000, 0.0002548700000000 ] - [ -0.0000116700000000, 0.0000280200000000, 0.0002268500000000 ] - [ -0.0000115800000000, -0.0000313400000000, 0.0001977300000000 ] - [ 0.0000227100000000, -0.0000039900000000, 0.0002201500000000 ] - [ 0.0000205100000000, 0.0000108300000000, 0.0001618300000000 ] - [ -0.0000623700000000, -0.0000010800000000, 0.0002370300000000 ] - [ 0.0000402900000000, -0.0000009400000000, 0.0002477000000000 ] - [ 0.0000205100000000, -0.0000108300000000, -0.0001618300000000 ] - [ -0.0000623700000000, 0.0000010800000000, -0.0002370300000000 ] - [ 0.0000402900000000, 0.0000009400000000, -0.0002477000000000 ] - [ 0.0000227100000000, 0.0000039900000000, -0.0002201500000000 ] - [ -0.0000116700000000, -0.0000280200000000, -0.0002268500000000 ] - [ -0.0000115800000000, 0.0000313400000000, -0.0001977300000000 ] - [ -0.0000175800000000, 0.0000203800000000, -0.0001718900000000 ] - [ -0.0000226500000000, -0.0000238200000000, -0.0002548700000000 ] - [ 0.0000395000000000, 0.0000069000000000, -0.0002194100000000 ] - [ 0.0015676100000000, 0.0000022300000000, 0.0002283600000000 ] - [ -0.0008059700000000, -0.0002352600000000, 0.0008063800000000 ] - [ -0.0007958000000000, 0.0002268300000000, -0.0003211800000000 ] - [ 0.0001923100000000, 0.0006639500000000, -0.0000210100000000 ] - [ 0.0001754700000000, -0.0006581400000000, 0.0004703100000000 ] - [ -0.0003296800000000, 0.0000064100000000, 0.0002449600000000 ] - [ 0.0004688300000000, 0.0006373500000000, 0.0005409000000000 ] - [ -0.0009026900000000, -0.0000068900000000, 0.0002321000000000 ] - [ 0.0004621500000000, -0.0006372500000000, -0.0001003300000000 ] - [ 0.0047605600000000, -0.0000026900000000, -0.0002135800000000 ] - [ -0.0014169200000000, -0.0010900800000000, 0.0009968800000000 ] - [ -0.0014044300000000, 0.0010912500000000, -0.0014451600000000 ] - [ -0.0002199900000000, 0.0008653900000000, -0.0001048600000000 ] - [ -0.0002309000000000, -0.0008670300000000, -0.0003060300000000 ] - [ 0.0004768700000000, -0.0000055400000000, -0.0002339800000000 ] - [ 0.0026930700000000, 0.0011989700000000, 0.0029404800000000 ] - [ -0.0017226000000000, -0.0000086800000000, -0.0002347500000000 ] - [ 0.0025577900000000, -0.0012681700000000, -0.0035098400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0448985700000000 ] - [ -0.0000504200000000, -0.0002400000000000, -0.0026095500000000 ] - [ 0.0000504200000000, -0.0002400000000000, -0.0026095500000000 ] - [ 0.0002330500000000, 0.0000763300000000, -0.0026095500000000 ] - [ -0.0002330500000000, 0.0000763300000000, -0.0026095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015087300000000 ] - [ 0.0001826300000000, 0.0001636700000000, -0.0026095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015074700000000 ] - [ -0.0001826300000000, 0.0001636700000000, -0.0026095500000000 ] - [ 0.0001507900000000, 0.0000870600000000, 0.0008839900000000 ] - [ 0.0000000000000000, -0.0000051200000000, 0.0007466300000000 ] - [ -0.0001507900000000, 0.0000870600000000, 0.0008839900000000 ] - [ 0.0000000000000000, 0.0001227400000000, 0.0006985000000000 ] - [ -0.0000044300000000, 0.0000025600000000, 0.0007466300000000 ] - [ 0.0000044300000000, 0.0000025600000000, 0.0007466300000000 ] - [ 0.0001063000000000, -0.0000613700000000, 0.0006985000000000 ] - [ -0.0001063000000000, -0.0000613700000000, 0.0006985000000000 ] - [ 0.0000000000000000, -0.0001741200000000, 0.0008839900000000 ] - [ 0.0000000000000000, -0.0001342200000000, 0.0008806000000000 ] - [ -0.0000552000000000, -0.0000318700000000, 0.0006956600000000 ] - [ 0.0000552000000000, -0.0000318700000000, 0.0006956600000000 ] - [ -0.0000164200000000, -0.0000094800000000, 0.0007439700000000 ] - [ 0.0000164200000000, -0.0000094800000000, 0.0007439700000000 ] - [ 0.0000000000000000, 0.0000637400000000, 0.0006956600000000 ] - [ -0.0001162400000000, 0.0000671100000000, 0.0008806000000000 ] - [ 0.0000000000000000, 0.0000189700000000, 0.0007439700000000 ] - [ 0.0001162400000000, 0.0000671100000000, 0.0008806000000000 ] - [ 0.0000000000000000, 0.0078095200000000, 0.0076330200000000 ] - [ 0.0020485800000000, 0.0011827500000000, 0.0006212500000000 ] - [ -0.0020485800000000, 0.0011827500000000, 0.0006212500000000 ] - [ 0.0003600300000000, 0.0002078600000000, -0.0003901300000000 ] - [ -0.0003600300000000, 0.0002078600000000, -0.0003901300000000 ] - [ 0.0000000000000000, -0.0023654900000000, 0.0006212500000000 ] - [ 0.0067632400000000, -0.0039047600000000, 0.0076330200000000 ] - [ 0.0000000000000000, -0.0004157200000000, -0.0003901300000000 ] - [ -0.0067632400000000, -0.0039047600000000, 0.0076330200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014489600000000 ] - [ 0.0000066800000000, 0.0000099600000000, 0.0012628800000000 ] - [ -0.0000066800000000, 0.0000099600000000, 0.0012628800000000 ] - [ -0.0000119700000000, 0.0000008000000000, 0.0012628800000000 ] - [ 0.0000119700000000, 0.0000008000000000, 0.0012628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011880900000000 ] - [ -0.0000052900000000, -0.0000107700000000, 0.0012628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011799700000000 ] - [ 0.0000052900000000, -0.0000107700000000, 0.0012628800000000 ] - [ -0.0066747200000000, -0.0038536500000000, 0.0075840600000000 ] - [ 0.0000000000000000, -0.0003940000000000, -0.0003709800000000 ] - [ 0.0066747200000000, -0.0038536500000000, 0.0075840600000000 ] - [ 0.0000000000000000, -0.0023561500000000, 0.0006386100000000 ] - [ -0.0003412100000000, 0.0001970000000000, -0.0003709800000000 ] - [ 0.0003412100000000, 0.0001970000000000, -0.0003709800000000 ] - [ -0.0020404900000000, 0.0011780700000000, 0.0006386100000000 ] - [ 0.0020404900000000, 0.0011780700000000, 0.0006386100000000 ] - [ 0.0000000000000000, 0.0077073000000000, 0.0075840600000000 ] - [ -0.0020051100000000, -0.0011576500000000, 0.0024985400000000 ] - [ 0.0000000000000000, 0.0001721200000000, 0.0014547700000000 ] - [ 0.0020051100000000, -0.0011576500000000, 0.0024985400000000 ] - [ 0.0000000000000000, -0.0012386800000000, 0.0015162500000000 ] - [ 0.0001490600000000, -0.0000860600000000, 0.0014547700000000 ] - [ -0.0001490600000000, -0.0000860600000000, 0.0014547700000000 ] - [ -0.0010727300000000, 0.0006193400000000, 0.0015162500000000 ] - [ 0.0010727300000000, 0.0006193400000000, 0.0015162500000000 ] - [ 0.0000000000000000, 0.0023153000000000, 0.0024985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024983300000000 ] - [ -0.0009952100000000, 0.0000311900000000, -0.0012016800000000 ] - [ 0.0009952100000000, 0.0000311900000000, -0.0012016800000000 ] - [ 0.0004705900000000, -0.0008774700000000, -0.0012016800000000 ] - [ -0.0004705900000000, -0.0008774700000000, -0.0012016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010857700000000 ] - [ -0.0005246200000000, 0.0008462800000000, -0.0012016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006369500000000 ] - [ 0.0005246200000000, 0.0008462800000000, -0.0012016800000000 ] - [ 0.0000000000000000, -0.0000607000000000, -0.0008937500000000 ] - [ -0.0000004600000000, -0.0000002700000000, -0.0008032400000000 ] - [ 0.0000004600000000, -0.0000002700000000, -0.0008032400000000 ] - [ -0.0000219800000000, -0.0000126900000000, -0.0007569200000000 ] - [ 0.0000219800000000, -0.0000126900000000, -0.0007569200000000 ] - [ 0.0000000000000000, 0.0000005400000000, -0.0008032400000000 ] - [ -0.0000525700000000, 0.0000303500000000, -0.0008937500000000 ] - [ 0.0000000000000000, 0.0000253800000000, -0.0007569200000000 ] - [ 0.0000525700000000, 0.0000303500000000, -0.0008937500000000 ] - [ 0.0000429300000000, 0.0000247800000000, -0.0012976900000000 ] - [ 0.0000000000000000, 0.0000349900000000, -0.0011857100000000 ] - [ -0.0000429300000000, 0.0000247800000000, -0.0012976900000000 ] - [ 0.0000000000000000, 0.0000131400000000, -0.0012384600000000 ] - [ 0.0000303000000000, -0.0000175000000000, -0.0011857100000000 ] - [ -0.0000303000000000, -0.0000175000000000, -0.0011857100000000 ] - [ 0.0000113800000000, -0.0000065700000000, -0.0012384600000000 ] - [ -0.0000113800000000, -0.0000065700000000, -0.0012384600000000 ] - [ 0.0000000000000000, -0.0000495700000000, -0.0012976900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019933200000000 ] - [ 0.0009919100000000, 0.0000321500000000, -0.0007481500000000 ] - [ -0.0009919100000000, 0.0000321500000000, -0.0007481500000000 ] - [ -0.0005238000000000, 0.0008429500000000, -0.0007481500000000 ] - [ 0.0005238000000000, 0.0008429500000000, -0.0007481500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001840000000000 ] - [ 0.0004681200000000, -0.0008751000000000, -0.0007481500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006450300000000 ] - [ -0.0004681200000000, -0.0008751000000000, -0.0007481500000000 ] - [ 0.0000000000000000, 0.0024367900000000, 0.0019116700000000 ] - [ 0.0010851100000000, 0.0006264900000000, 0.0010530600000000 ] - [ -0.0010851100000000, 0.0006264900000000, 0.0010530600000000 ] - [ -0.0001419900000000, -0.0000819800000000, 0.0010163900000000 ] - [ 0.0001419900000000, -0.0000819800000000, 0.0010163900000000 ] - [ 0.0000000000000000, -0.0012529800000000, 0.0010530600000000 ] - [ 0.0021103200000000, -0.0012184000000000, 0.0019116700000000 ] - [ 0.0000000000000000, 0.0001639500000000, 0.0010163900000000 ] - [ -0.0021103200000000, -0.0012184000000000, 0.0019116700000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0061617200000000, -0.0000018300000000, 0.0000186100000000 ] - [ 0.0026774200000000, -0.0015907100000000, -0.0020491600000000 ] - [ 0.0027315700000000, 0.0015752500000000, 0.0020384100000000 ] - [ 0.0003979000000000, -0.0037940100000000, 0.0067018800000000 ] - [ 0.0003596200000000, 0.0037583700000000, -0.0067255900000000 ] - [ 0.0021206700000000, 0.0000053400000000, -0.0000051000000000 ] - [ -0.0000042400000000, -0.0011852100000000, 0.0003488700000000 ] - [ -0.0000369300000000, 0.0000032000000000, 0.0000032800000000 ] - [ 0.0000383000000000, 0.0012433500000000, -0.0003537300000000 ] - [ 0.0003596200000000, -0.0037583700000000, 0.0067255900000000 ] - [ 0.0021206700000000, -0.0000053400000000, 0.0000051000000000 ] - [ 0.0003979000000000, 0.0037940100000000, -0.0067018800000000 ] - [ -0.0061617200000000, 0.0000018300000000, -0.0000186100000000 ] - [ 0.0026774200000000, 0.0015907100000000, 0.0020491600000000 ] - [ 0.0027315700000000, -0.0015752500000000, -0.0020384100000000 ] - [ 0.0000383000000000, -0.0012433500000000, 0.0003537300000000 ] - [ -0.0000042400000000, 0.0011852100000000, -0.0003488700000000 ] - [ -0.0000369300000000, -0.0000032000000000, -0.0000032800000000 ] - [ -0.0000764000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000632500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000142900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000332400000000, -0.0000296300000000, -0.0000025400000000 ] - [ -0.0000052600000000, 0.0000369900000000, 0.0000034500000000 ] - [ 0.0000387400000000, -0.0000187400000000, 0.0000001700000000 ] - [ -0.0000052600000000, -0.0000369900000000, -0.0000034500000000 ] - [ 0.0000387400000000, 0.0000187400000000, -0.0000001700000000 ] - [ -0.0000332400000000, 0.0000296300000000, 0.0000025400000000 ] - [ -0.1901860500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0516621100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0508952300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010594100000000, -0.0289689800000000, 0.0061383300000000 ] - [ 0.0009657100000000, 0.0290713700000000, -0.0061439200000000 ] - [ 0.0067888200000000, 0.0000070200000000, 0.0000185800000000 ] - [ 0.0009657100000000, -0.0290713700000000, 0.0061439200000000 ] - [ 0.0067888200000000, -0.0000070200000000, -0.0000185800000000 ] - [ 0.0010594100000000, 0.0289689800000000, -0.0061383300000000 ] - [ -0.0007405000000000, 0.0000123600000000, -0.0000052400000000 ] - [ 0.0003888900000000, -0.0007998300000000, 0.0007523300000000 ] - [ 0.0003613600000000, 0.0008250300000000, -0.0007731100000000 ] - [ -0.0008761500000000, 0.0000927700000000, -0.0016508600000000 ] - [ -0.0008643300000000, -0.0000892600000000, 0.0016010900000000 ] - [ 0.0017480800000000, 0.0000070200000000, -0.0000208200000000 ] - [ 0.0005182100000000, -0.0007433700000000, -0.0003173800000000 ] - [ -0.0010594000000000, -0.0000048200000000, -0.0000276900000000 ] - [ 0.0005361700000000, 0.0006930200000000, 0.0002832100000000 ] - [ -0.0008643300000000, 0.0000892600000000, -0.0016010900000000 ] - [ 0.0017480800000000, -0.0000070200000000, 0.0000208200000000 ] - [ -0.0008761500000000, -0.0000927700000000, 0.0016508600000000 ] - [ -0.0007405000000000, -0.0000123600000000, 0.0000052400000000 ] - [ 0.0003888900000000, 0.0007998300000000, -0.0007523300000000 ] - [ 0.0003613600000000, -0.0008250300000000, 0.0007731100000000 ] - [ 0.0005361700000000, -0.0006930200000000, -0.0002832100000000 ] - [ 0.0005182100000000, 0.0007433700000000, 0.0003173800000000 ] - [ -0.0010594000000000, 0.0000048200000000, 0.0000276900000000 ] - [ 0.0197981400000000, -0.0007582100000000, -0.0083765600000000 ] - [ -0.0127138600000000, 0.0000145500000000, 0.0002795300000000 ] - [ 0.0185060500000000, 0.0000145300000000, 0.0079605100000000 ] - [ 0.0184926700000000, -0.0000783000000000, 0.0003079700000000 ] - [ -0.0056041700000000, -0.0056821100000000, 0.0021325500000000 ] - [ -0.0055881500000000, 0.0056477700000000, -0.0016665100000000 ] - [ -0.0021322100000000, 0.0061012600000000, -0.0012029700000000 ] - [ -0.0021417600000000, -0.0061165700000000, 0.0016734000000000 ] - [ 0.0042192300000000, -0.0000091500000000, 0.0002130900000000 ] - [ 0.0184926700000000, 0.0000783000000000, -0.0003079700000000 ] - [ -0.0056041700000000, 0.0056821100000000, -0.0021325500000000 ] - [ -0.0055881500000000, -0.0056477700000000, 0.0016665100000000 ] - [ 0.0185060500000000, -0.0000145300000000, -0.0079605100000000 ] - [ 0.0197981400000000, 0.0007582100000000, 0.0083765600000000 ] - [ -0.0127138600000000, -0.0000145500000000, -0.0002795300000000 ] - [ -0.0021417600000000, 0.0061165700000000, -0.0016734000000000 ] - [ 0.0042192300000000, 0.0000091500000000, -0.0002130900000000 ] - [ -0.0021322100000000, -0.0061012600000000, 0.0012029700000000 ] - [ 0.0022958900000000, -0.0000030400000000, 0.0002609600000000 ] - [ -0.0011271900000000, 0.0002599100000000, -0.0019707700000000 ] - [ -0.0011287600000000, -0.0002734800000000, 0.0025184300000000 ] - [ 0.0003207900000000, 0.0010508900000000, 0.0019863500000000 ] - [ 0.0003134200000000, -0.0010370700000000, -0.0014596500000000 ] - [ -0.0006440700000000, 0.0000088500000000, 0.0002852700000000 ] - [ 0.0002661600000000, 0.0005953900000000, -0.0003087100000000 ] - [ -0.0005290000000000, -0.0000003700000000, 0.0002599300000000 ] - [ 0.0002679800000000, -0.0005943600000000, 0.0007845700000000 ] - [ 0.0002464900000000, 0.0001461700000000, -0.0003478300000000 ] - [ -0.0005022600000000, -0.0000078600000000, -0.0002329900000000 ] - [ 0.0002528200000000, -0.0001595100000000, -0.0001119100000000 ] - [ 0.0005136700000000, 0.0000044800000000, -0.0002356400000000 ] - [ -0.0002546400000000, -0.0001057500000000, -0.0003337500000000 ] - [ -0.0002578900000000, 0.0001163500000000, -0.0001265500000000 ] - [ 0.0000334900000000, 0.0003081400000000, -0.0002353800000000 ] - [ 0.0000269800000000, -0.0003077200000000, -0.0002066700000000 ] - [ -0.0000651300000000, 0.0000017200000000, -0.0002239000000000 ] - [ 0.0005136700000000, -0.0000044800000000, 0.0002356400000000 ] - [ -0.0002546400000000, 0.0001057500000000, 0.0003337500000000 ] - [ -0.0002578900000000, -0.0001163500000000, 0.0001265500000000 ] - [ 0.0002528200000000, 0.0001595100000000, 0.0001119100000000 ] - [ 0.0002464900000000, -0.0001461700000000, 0.0003478300000000 ] - [ -0.0005022600000000, 0.0000078600000000, 0.0002329900000000 ] - [ 0.0000269800000000, 0.0003077200000000, 0.0002066700000000 ] - [ -0.0000651300000000, -0.0000017200000000, 0.0002239000000000 ] - [ 0.0000334900000000, -0.0003081400000000, 0.0002353800000000 ] - [ 0.0022958900000000, 0.0000030400000000, -0.0002609600000000 ] - [ -0.0011271900000000, -0.0002599100000000, 0.0019707700000000 ] - [ -0.0011287600000000, 0.0002734800000000, -0.0025184300000000 ] - [ 0.0002679800000000, 0.0005943600000000, -0.0007845700000000 ] - [ 0.0002661600000000, -0.0005953900000000, 0.0003087100000000 ] - [ -0.0005290000000000, 0.0000003700000000, -0.0002599300000000 ] - [ 0.0003134200000000, 0.0010370700000000, 0.0014596500000000 ] - [ -0.0006440700000000, -0.0000088500000000, -0.0002852700000000 ] - [ 0.0003207900000000, -0.0010508900000000, -0.0019863500000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0077992400000000, 0.0075847000000000 ] - [ -0.0017036700000000, 0.0009836100000000, 0.0006336900000000 ] - [ 0.0017036700000000, 0.0009836100000000, 0.0006336900000000 ] - [ 0.0067543400000000, -0.0038996200000000, 0.0075847000000000 ] - [ -0.0067543400000000, -0.0038996200000000, 0.0075847000000000 ] - [ 0.0000000000000000, -0.0002800000000000, -0.0003648600000000 ] - [ 0.0002424900000000, 0.0001400000000000, -0.0003648600000000 ] - [ 0.0000000000000000, -0.0019672300000000, 0.0006336900000000 ] - [ -0.0002424900000000, 0.0001400000000000, -0.0003648600000000 ] - [ 0.0068372100000000, -0.0039474600000000, 0.0076475800000000 ] - [ 0.0000000000000000, -0.0002883900000000, -0.0003873200000000 ] - [ -0.0068372100000000, -0.0039474600000000, 0.0076475800000000 ] - [ 0.0000000000000000, 0.0078949300000000, 0.0076475800000000 ] - [ 0.0016877400000000, 0.0009744200000000, 0.0006092900000000 ] - [ -0.0016877400000000, 0.0009744200000000, 0.0006092900000000 ] - [ 0.0002497500000000, 0.0001442000000000, -0.0003873200000000 ] - [ -0.0002497500000000, 0.0001442000000000, -0.0003873200000000 ] - [ 0.0000000000000000, -0.0019488400000000, 0.0006092900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014311800000000 ] - [ 0.0000168300000000, 0.0000120800000000, 0.0012659200000000 ] - [ -0.0000168300000000, 0.0000120800000000, 0.0012659200000000 ] - [ -0.0000188800000000, 0.0000085300000000, 0.0012659200000000 ] - [ 0.0000188800000000, 0.0000085300000000, 0.0012659200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011981400000000 ] - [ -0.0000020500000000, -0.0000206100000000, 0.0012659200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011961700000000 ] - [ 0.0000020500000000, -0.0000206100000000, 0.0012659200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1247618600000000 ] - [ -0.0000564200000000, -0.0070871400000000, -0.0167066900000000 ] - [ 0.0000564200000000, -0.0070871400000000, -0.0167066900000000 ] - [ 0.0061658500000000, 0.0034947100000000, -0.0167066900000000 ] - [ -0.0061658500000000, 0.0034947100000000, -0.0167066900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035910300000000 ] - [ 0.0061094300000000, 0.0035924300000000, -0.0167066900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035774500000000 ] - [ -0.0061094300000000, 0.0035924300000000, -0.0167066900000000 ] - [ 0.0000000000000000, -0.0018981900000000, 0.0031967300000000 ] - [ 0.0007744800000000, -0.0004471400000000, 0.0015129300000000 ] - [ -0.0007744800000000, -0.0004471400000000, 0.0015129300000000 ] - [ -0.0016438800000000, 0.0009491000000000, 0.0031967300000000 ] - [ 0.0016438800000000, 0.0009491000000000, 0.0031967300000000 ] - [ 0.0000000000000000, 0.0003442800000000, 0.0014248800000000 ] - [ -0.0002981600000000, -0.0001721400000000, 0.0014248800000000 ] - [ 0.0000000000000000, 0.0008942900000000, 0.0015129300000000 ] - [ 0.0002981600000000, -0.0001721400000000, 0.0014248800000000 ] - [ -0.0016156200000000, 0.0009327800000000, 0.0031935600000000 ] - [ 0.0000000000000000, 0.0003348900000000, 0.0014396100000000 ] - [ 0.0016156200000000, 0.0009327800000000, 0.0031935600000000 ] - [ 0.0000000000000000, -0.0018655600000000, 0.0031935600000000 ] - [ -0.0007706600000000, -0.0004449400000000, 0.0015357700000000 ] - [ 0.0007706600000000, -0.0004449400000000, 0.0015357700000000 ] - [ -0.0002900200000000, -0.0001674400000000, 0.0014396100000000 ] - [ 0.0002900200000000, -0.0001674400000000, 0.0014396100000000 ] - [ 0.0000000000000000, 0.0008898800000000, 0.0015357700000000 ] - [ -0.0048464000000000, 0.0027980700000000, 0.0247928300000000 ] - [ 0.0000000000000000, 0.0007658300000000, 0.0039074200000000 ] - [ 0.0048464000000000, 0.0027980700000000, 0.0247928300000000 ] - [ 0.0000000000000000, -0.0055961400000000, 0.0247928300000000 ] - [ 0.0014364900000000, 0.0008293600000000, 0.0045631600000000 ] - [ -0.0014364900000000, 0.0008293600000000, 0.0045631600000000 ] - [ -0.0006632300000000, -0.0003829200000000, 0.0039074200000000 ] - [ 0.0006632300000000, -0.0003829200000000, 0.0039074200000000 ] - [ 0.0000000000000000, -0.0016587100000000, 0.0045631600000000 ] - [ 0.0000000000000000, -0.0062352200000000, 0.0247518800000000 ] - [ -0.0014340500000000, 0.0008279500000000, 0.0041800400000000 ] - [ 0.0014340500000000, 0.0008279500000000, 0.0041800400000000 ] - [ -0.0053998600000000, 0.0031176100000000, 0.0247518800000000 ] - [ 0.0053998600000000, 0.0031176100000000, 0.0247518800000000 ] - [ 0.0000000000000000, 0.0007587300000000, 0.0034979900000000 ] - [ -0.0006570800000000, -0.0003793600000000, 0.0034979900000000 ] - [ 0.0000000000000000, -0.0016558900000000, 0.0041800400000000 ] - [ 0.0006570800000000, -0.0003793600000000, 0.0034979900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058979100000000 ] - [ -0.0010859900000000, 0.0001928500000000, -0.0011725800000000 ] - [ 0.0010859900000000, 0.0001928500000000, -0.0011725800000000 ] - [ 0.0003759900000000, -0.0010369200000000, -0.0011725800000000 ] - [ -0.0003759900000000, -0.0010369200000000, -0.0011725800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000000700000000 ] - [ -0.0007100100000000, 0.0008440800000000, -0.0011725800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001371900000000 ] - [ 0.0007100100000000, 0.0008440800000000, -0.0011725800000000 ] - [ -0.0004747000000000, 0.0002740700000000, -0.0020699300000000 ] - [ 0.0000000000000000, 0.0001029400000000, -0.0017102600000000 ] - [ 0.0004747000000000, 0.0002740700000000, -0.0020699300000000 ] - [ 0.0000000000000000, -0.0005481300000000, -0.0020699300000000 ] - [ -0.0003197700000000, -0.0001846200000000, -0.0018852700000000 ] - [ 0.0003197700000000, -0.0001846200000000, -0.0018852700000000 ] - [ -0.0000891400000000, -0.0000514700000000, -0.0017102600000000 ] - [ 0.0000891400000000, -0.0000514700000000, -0.0017102600000000 ] - [ 0.0000000000000000, 0.0003692400000000, -0.0018852700000000 ] - [ 0.0000000000000000, -0.0005307200000000, -0.0016289200000000 ] - [ 0.0003125000000000, -0.0001804200000000, -0.0014058900000000 ] - [ -0.0003125000000000, -0.0001804200000000, -0.0014058900000000 ] - [ -0.0004596200000000, 0.0002653600000000, -0.0016289200000000 ] - [ 0.0004596200000000, 0.0002653600000000, -0.0016289200000000 ] - [ 0.0000000000000000, 0.0001013900000000, -0.0013036400000000 ] - [ -0.0000878100000000, -0.0000506900000000, -0.0013036400000000 ] - [ 0.0000000000000000, 0.0003608400000000, -0.0014058900000000 ] - [ 0.0000878100000000, -0.0000506900000000, -0.0013036400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063509400000000 ] - [ 0.0010792400000000, 0.0001883500000000, -0.0017073100000000 ] - [ -0.0010792400000000, 0.0001883500000000, -0.0017073100000000 ] - [ -0.0007027400000000, 0.0008404700000000, -0.0017073100000000 ] - [ 0.0007027400000000, 0.0008404700000000, -0.0017073100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003981900000000 ] - [ 0.0003765000000000, -0.0010288300000000, -0.0017073100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006093500000000 ] - [ -0.0003765000000000, -0.0010288300000000, -0.0017073100000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025514500000000, -0.0012731500000000, -0.0021260700000000 ] - [ 0.0026610300000000, 0.0011914100000000, 0.0019918100000000 ] - [ -0.0016867800000000, 0.0000043200000000, 0.0000126100000000 ] - [ -0.0013915100000000, 0.0010513300000000, -0.0010703700000000 ] - [ 0.0047451300000000, -0.0000266700000000, -0.0000042400000000 ] - [ -0.0014094600000000, -0.0010950200000000, 0.0010909200000000 ] - [ 0.0004583700000000, 0.0000324400000000, 0.0000028800000000 ] - [ -0.0002273200000000, 0.0008704200000000, -0.0001371800000000 ] - [ -0.0002034400000000, -0.0008300800000000, 0.0001461400000000 ] - [ 0.0015845900000000, 0.0000119600000000, -0.0000041700000000 ] - [ -0.0007987900000000, 0.0000832900000000, -0.0010010200000000 ] - [ -0.0008188000000000, -0.0000827800000000, 0.0009873200000000 ] - [ 0.0004668900000000, 0.0005255500000000, 0.0004603700000000 ] - [ 0.0004581600000000, -0.0004958000000000, -0.0004723800000000 ] - [ -0.0008959200000000, -0.0000009100000000, -0.0000078900000000 ] - [ 0.0002135100000000, 0.0007894700000000, -0.0005266700000000 ] - [ -0.0003545200000000, -0.0000122400000000, -0.0000002700000000 ] - [ 0.0001816700000000, -0.0008196400000000, 0.0005250000000000 ] - [ 0.0000363600000000, 0.0000225100000000, -0.0000453900000000 ] - [ 0.0000543300000000, 0.0000065600000000, 0.0000443000000000 ] - [ -0.0000917700000000, 0.0000142000000000, -0.0000034200000000 ] - [ -0.0000241200000000, 0.0000290100000000, -0.0000273400000000 ] - [ 0.0000353200000000, -0.0000064600000000, -0.0000011500000000 ] - [ -0.0000110500000000, -0.0000572800000000, 0.0000254100000000 ] - [ 0.0000601900000000, -0.0000105600000000, -0.0000010300000000 ] - [ -0.0000231000000000, 0.0000364800000000, 0.0000026300000000 ] - [ -0.0000373400000000, -0.0000376200000000, -0.0000067100000000 ] - [ 0.0185721000000000, 0.0000067700000000, -0.0046583200000000 ] - [ 0.0197348600000000, 0.0007798300000000, 0.0055962300000000 ] - [ -0.0127209800000000, -0.0000198200000000, -0.0000096500000000 ] - [ -0.0021165100000000, 0.0060848500000000, -0.0006684100000000 ] - [ 0.0042126400000000, 0.0000168700000000, -0.0000151700000000 ] - [ -0.0021507800000000, -0.0061349400000000, 0.0006636300000000 ] - [ 0.0184856400000000, 0.0000212200000000, -0.0000048700000000 ] - [ -0.0055668000000000, 0.0056883300000000, -0.0014469100000000 ] - [ -0.0056193500000000, -0.0056432300000000, 0.0014239500000000 ] - [ 0.0002455400000000, -0.0001495900000000, 0.0004561800000000 ] - [ 0.0002610900000000, 0.0001705500000000, -0.0004786600000000 ] - [ -0.0005097600000000, 0.0000096400000000, -0.0000093800000000 ] - [ -0.0002523700000000, 0.0001262200000000, 0.0002992800000000 ] - [ 0.0005248900000000, 0.0000021700000000, -0.0000167100000000 ] - [ -0.0002719400000000, -0.0001155500000000, -0.0003329600000000 ] - [ -0.0000569500000000, -0.0000124900000000, -0.0000111200000000 ] - [ 0.0000147800000000, 0.0002943300000000, -0.0001098900000000 ] - [ 0.0000391200000000, -0.0003189900000000, 0.0000845300000000 ] - [ 0.0022984800000000, -0.0000038500000000, 0.0000060300000000 ] - [ -0.0011034400000000, 0.0002114900000000, 0.0011035300000000 ] - [ -0.0011561000000000, -0.0002091600000000, -0.0010625600000000 ] - [ 0.0002650700000000, 0.0010777400000000, -0.0006962800000000 ] - [ 0.0002753900000000, -0.0010695800000000, 0.0007207700000000 ] - [ -0.0005377700000000, -0.0000209500000000, 0.0000223100000000 ] - [ 0.0003251300000000, 0.0005715100000000, 0.0003887200000000 ] - [ -0.0006458900000000, 0.0000117400000000, 0.0000144700000000 ] - [ 0.0003101600000000, -0.0005695800000000, -0.0003588000000000 ] - [ -0.0964787200000000, -0.0007895200000000, -0.0006337700000000 ] - [ 0.0130274900000000, -0.0013844800000000, 0.0013879000000000 ] - [ 0.0129304900000000, 0.0013608000000000, -0.0009657000000000 ] - [ 0.0003413600000000, -0.0086502200000000, 0.0002662200000000 ] - [ 0.0003278800000000, 0.0086896400000000, 0.0001372100000000 ] - [ 0.0019898000000000, 0.0000197200000000, 0.0001936100000000 ] - [ 0.0003099900000000, -0.0059239800000000, 0.0014248100000000 ] - [ 0.0019863800000000, -0.0000076300000000, 0.0002302400000000 ] - [ 0.0003647600000000, 0.0059319500000000, -0.0010454100000000 ] - [ 0.0022014200000000, 0.0067101700000000, -0.0087623200000000 ] - [ 0.0021399700000000, -0.0067734900000000, 0.0084264000000000 ] - [ 0.0036348000000000, -0.0000062800000000, -0.0002033500000000 ] - [ 0.0130380500000000, -0.0066922900000000, -0.0051474300000000 ] - [ -0.0095065000000000, -0.0000289800000000, -0.0002149500000000 ] - [ 0.0131389900000000, 0.0067545700000000, 0.0048015100000000 ] - [ 0.0014447600000000, 0.0000645000000000, -0.0002213100000000 ] - [ -0.0000238600000000, -0.0021049600000000, -0.0001154400000000 ] - [ -0.0000042400000000, 0.0021077000000000, -0.0002774800000000 ] - [ -0.0002478800000000, -0.0001862900000000, -0.0003923200000000 ] - [ -0.0002433000000000, 0.0001691900000000, 0.0009962100000000 ] - [ 0.0005128900000000, -0.0000040200000000, 0.0002856100000000 ] - [ 0.0000178900000000, -0.0002793900000000, 0.0000839200000000 ] - [ -0.0000427800000000, 0.0000077100000000, 0.0002839200000000 ] - [ 0.0000196100000000, 0.0002921700000000, 0.0004980700000000 ] - [ -0.0005552800000000, 0.0000018100000000, 0.0002593800000000 ] - [ 0.0002943600000000, -0.0001954500000000, 0.0008513500000000 ] - [ 0.0003040900000000, 0.0001991500000000, -0.0003153200000000 ] - [ -0.0002044000000000, -0.0000131700000000, -0.0002203600000000 ] - [ 0.0000990200000000, -0.0000165300000000, -0.0002130600000000 ] - [ 0.0001099700000000, -0.0000015100000000, -0.0002612300000000 ] - [ -0.0000583900000000, -0.0000793900000000, -0.0002441200000000 ] - [ -0.0000586400000000, 0.0000844500000000, -0.0002487500000000 ] - [ 0.0001199600000000, 0.0000047800000000, -0.0002403000000000 ] - [ -0.0000433600000000, -0.0000893600000000, -0.0002000100000000 ] - [ 0.0000883000000000, 0.0000003600000000, -0.0002249100000000 ] - [ -0.0000392300000000, 0.0001054500000000, -0.0002684500000000 ] - [ -0.0002361800000000, 0.0001677300000000, 0.0003664300000000 ] - [ -0.0002581400000000, -0.0001761300000000, 0.0001060500000000 ] - [ 0.0005152000000000, -0.0000075800000000, 0.0002429300000000 ] - [ 0.0003021600000000, -0.0001913900000000, 0.0004570600000000 ] - [ -0.0005458600000000, -0.0000013000000000, 0.0002319200000000 ] - [ 0.0002871400000000, 0.0001998000000000, 0.0000241700000000 ] - [ -0.0000452500000000, 0.0000109700000000, 0.0002320100000000 ] - [ 0.0000208400000000, -0.0002860500000000, 0.0003133300000000 ] - [ 0.0000224500000000, 0.0002862000000000, 0.0001528700000000 ] - [ -0.0001037800000000, -0.0006243800000000, 0.0028353500000000 ] - [ -0.0001322500000000, 0.0006172900000000, -0.0033932500000000 ] - [ 0.0010019100000000, 0.0000047300000000, -0.0003327700000000 ] - [ 0.0002468500000000, -0.0004334900000000, -0.0000765000000000 ] - [ -0.0004963000000000, -0.0000038800000000, -0.0002835700000000 ] - [ 0.0002390100000000, 0.0004443500000000, -0.0004850700000000 ] - [ -0.0011946600000000, 0.0000055600000000, -0.0002645200000000 ] - [ 0.0005166900000000, -0.0005975200000000, -0.0012528200000000 ] - [ 0.0005352100000000, 0.0005816700000000, 0.0006619800000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0032767300000000, -0.0018918200000000, 0.0021362000000000 ] - [ 0.0032767300000000, -0.0018918200000000, 0.0021362000000000 ] - [ 0.0000000000000000, -0.0001132900000000, 0.0012299600000000 ] - [ -0.0012032700000000, 0.0006947100000000, 0.0012873400000000 ] - [ 0.0000000000000000, 0.0037836400000000, 0.0021362000000000 ] - [ 0.0012032700000000, 0.0006947100000000, 0.0012873400000000 ] - [ 0.0000000000000000, -0.0013894100000000, 0.0012873400000000 ] - [ 0.0000981100000000, 0.0000566400000000, 0.0012299600000000 ] - [ -0.0000981100000000, 0.0000566400000000, 0.0012299600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022312300000000 ] - [ -0.0005449900000000, -0.0000473800000000, -0.0009807900000000 ] - [ 0.0005449900000000, -0.0000473800000000, -0.0009807900000000 ] - [ 0.0003135200000000, -0.0004482800000000, -0.0009807900000000 ] - [ -0.0003135200000000, -0.0004482800000000, -0.0009807900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008749300000000 ] - [ -0.0002314600000000, 0.0004956600000000, -0.0009807900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004187600000000 ] - [ 0.0002314600000000, 0.0004956600000000, -0.0009807900000000 ] - [ -0.0000560600000000, 0.0000323600000000, -0.0010947900000000 ] - [ 0.0000560600000000, 0.0000323600000000, -0.0010947900000000 ] - [ 0.0000000000000000, 0.0000105800000000, -0.0009736800000000 ] - [ -0.0000091700000000, -0.0000052900000000, -0.0009736800000000 ] - [ 0.0000000000000000, 0.0000531000000000, -0.0010088900000000 ] - [ 0.0000091700000000, -0.0000052900000000, -0.0009736800000000 ] - [ 0.0000000000000000, -0.0000647300000000, -0.0010947900000000 ] - [ 0.0000459900000000, -0.0000265500000000, -0.0010088900000000 ] - [ -0.0000459900000000, -0.0000265500000000, -0.0010088900000000 ] - [ -0.0084747800000000, 0.0048929200000000, 0.0248666000000000 ] - [ 0.0084747800000000, 0.0048929200000000, 0.0248666000000000 ] - [ 0.0000000000000000, 0.0016406900000000, 0.0037191700000000 ] - [ -0.0014208800000000, -0.0008203500000000, 0.0037191700000000 ] - [ 0.0000000000000000, -0.0022001600000000, 0.0043727400000000 ] - [ 0.0014208800000000, -0.0008203500000000, 0.0037191700000000 ] - [ 0.0000000000000000, -0.0097858300000000, 0.0248666000000000 ] - [ -0.0019053900000000, 0.0011000800000000, 0.0043727400000000 ] - [ 0.0019053900000000, 0.0011000800000000, 0.0043727400000000 ] - [ 0.0001288500000000, 0.0000743900000000, -0.0018600400000000 ] - [ -0.0001288500000000, 0.0000743900000000, -0.0018600400000000 ] - [ 0.0000000000000000, 0.0000471700000000, -0.0015290600000000 ] - [ 0.0001091200000000, -0.0000630000000000, -0.0016722500000000 ] - [ 0.0000000000000000, -0.0001487900000000, -0.0018600400000000 ] - [ -0.0001091200000000, -0.0000630000000000, -0.0016722500000000 ] - [ 0.0000000000000000, 0.0001260000000000, -0.0016722500000000 ] - [ -0.0000408500000000, -0.0000235900000000, -0.0015290600000000 ] - [ 0.0000408500000000, -0.0000235900000000, -0.0015290600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060323400000000 ] - [ 0.0022522500000000, -0.0006759400000000, -0.0014072500000000 ] - [ -0.0022522500000000, -0.0006759400000000, -0.0014072500000000 ] - [ -0.0005407400000000, 0.0022884800000000, -0.0014072500000000 ] - [ 0.0005407400000000, 0.0022884800000000, -0.0014072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000733000000000 ] - [ 0.0017115100000000, -0.0016125300000000, -0.0014072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002760300000000 ] - [ -0.0017115100000000, -0.0016125300000000, -0.0014072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0942330100000000 ] - [ -0.0011865100000000, -0.0007505300000000, -0.0051694100000000 ] - [ 0.0011865100000000, -0.0007505300000000, -0.0051694100000000 ] - [ 0.0012432400000000, -0.0006522800000000, -0.0051694100000000 ] - [ -0.0012432400000000, -0.0006522800000000, -0.0051694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020938200000000 ] - [ 0.0000567200000000, 0.0014028100000000, -0.0051694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021069600000000 ] - [ -0.0000567200000000, 0.0014028100000000, -0.0051694100000000 ] - [ -0.0086470500000000, -0.0049923800000000, 0.0050255900000000 ] - [ 0.0086470500000000, -0.0049923800000000, 0.0050255900000000 ] - [ 0.0000000000000000, -0.0000898500000000, -0.0012466000000000 ] - [ -0.0049860200000000, 0.0028786800000000, 0.0018859200000000 ] - [ 0.0000000000000000, 0.0099847500000000, 0.0050255900000000 ] - [ 0.0049860200000000, 0.0028786800000000, 0.0018859200000000 ] - [ 0.0000000000000000, -0.0057573600000000, 0.0018859200000000 ] - [ 0.0000778100000000, 0.0000449200000000, -0.0012466000000000 ] - [ -0.0000778100000000, 0.0000449200000000, -0.0012466000000000 ] - [ -0.0001322400000000, 0.0000763500000000, 0.0018775000000000 ] - [ 0.0001322400000000, 0.0000763500000000, 0.0018775000000000 ] - [ 0.0000000000000000, -0.0000837000000000, 0.0015219600000000 ] - [ 0.0000724800000000, 0.0000418500000000, 0.0015219600000000 ] - [ 0.0000000000000000, 0.0002460600000000, 0.0014859000000000 ] - [ -0.0000724800000000, 0.0000418500000000, 0.0015219600000000 ] - [ 0.0000000000000000, -0.0001527000000000, 0.0018775000000000 ] - [ 0.0002131000000000, -0.0001230300000000, 0.0014859000000000 ] - [ -0.0002131000000000, -0.0001230300000000, 0.0014859000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012300400000000 ] - [ 0.0000262600000000, -0.0000176500000000, 0.0011162100000000 ] - [ -0.0000262600000000, -0.0000176500000000, 0.0011162100000000 ] - [ 0.0000021500000000, 0.0000315600000000, 0.0011162100000000 ] - [ -0.0000021500000000, 0.0000315600000000, 0.0011162100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010991800000000 ] - [ 0.0000284100000000, -0.0000139200000000, 0.0011162100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011074800000000 ] - [ -0.0000284100000000, -0.0000139200000000, 0.0011162100000000 ] - [ 0.0006812200000000, 0.0003933000000000, 0.0017928400000000 ] - [ -0.0006812200000000, 0.0003933000000000, 0.0017928400000000 ] - [ 0.0000000000000000, 0.0002517800000000, 0.0014571100000000 ] - [ 0.0005794300000000, -0.0003345300000000, 0.0014445800000000 ] - [ 0.0000000000000000, -0.0007866000000000, 0.0017928400000000 ] - [ -0.0005794300000000, -0.0003345300000000, 0.0014445800000000 ] - [ 0.0000000000000000, 0.0006690700000000, 0.0014445800000000 ] - [ -0.0002180500000000, -0.0001258900000000, 0.0014571100000000 ] - [ 0.0002180500000000, -0.0001258900000000, 0.0014571100000000 ] - [ 0.0030951300000000, -0.0017869700000000, 0.0046250600000000 ] - [ -0.0030951300000000, -0.0017869700000000, 0.0046250600000000 ] - [ 0.0000000000000000, -0.0002202100000000, -0.0010224200000000 ] - [ 0.0001907100000000, 0.0001101100000000, -0.0010224200000000 ] - [ 0.0000000000000000, -0.0011014900000000, -0.0004703700000000 ] - [ -0.0001907100000000, 0.0001101100000000, -0.0010224200000000 ] - [ 0.0000000000000000, 0.0035739500000000, 0.0046250600000000 ] - [ -0.0009539200000000, 0.0005507500000000, -0.0004703700000000 ] - [ 0.0009539200000000, 0.0005507500000000, -0.0004703700000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0031858600000000, 0.0018393600000000, -0.0022913500000000 ] - [ -0.0031858600000000, 0.0018393600000000, -0.0022913500000000 ] - [ 0.0000000000000000, 0.0001098000000000, -0.0012374200000000 ] - [ 0.0012505800000000, -0.0007220200000000, -0.0012964500000000 ] - [ 0.0000000000000000, -0.0036787200000000, -0.0022913500000000 ] - [ -0.0012505800000000, -0.0007220200000000, -0.0012964500000000 ] - [ 0.0000000000000000, 0.0014440500000000, -0.0012964500000000 ] - [ -0.0000950900000000, -0.0000549000000000, -0.0012374200000000 ] - [ 0.0000950900000000, -0.0000549000000000, -0.0012374200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022278700000000 ] - [ 0.0005709500000000, 0.0000318000000000, 0.0009866200000000 ] - [ -0.0005709500000000, 0.0000318000000000, 0.0009866200000000 ] - [ -0.0003130100000000, 0.0004785600000000, 0.0009866200000000 ] - [ 0.0003130100000000, 0.0004785600000000, 0.0009866200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008789100000000 ] - [ 0.0002579400000000, -0.0005103500000000, 0.0009866200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004258100000000 ] - [ -0.0002579400000000, -0.0005103500000000, 0.0009866200000000 ] - [ 0.0000353100000000, -0.0000203800000000, 0.0010990200000000 ] - [ -0.0000353100000000, -0.0000203800000000, 0.0010990200000000 ] - [ 0.0000000000000000, 0.0000132900000000, 0.0009774500000000 ] - [ -0.0000115100000000, -0.0000066500000000, 0.0009774500000000 ] - [ 0.0000000000000000, -0.0000528600000000, 0.0010122300000000 ] - [ 0.0000115100000000, -0.0000066500000000, 0.0009774500000000 ] - [ 0.0000000000000000, 0.0000407700000000, 0.0010990200000000 ] - [ -0.0000457800000000, 0.0000264300000000, 0.0010122300000000 ] - [ 0.0000457800000000, 0.0000264300000000, 0.0010122300000000 ] - [ 0.0078401300000000, -0.0045265000000000, -0.0246162700000000 ] - [ -0.0078401300000000, -0.0045265000000000, -0.0246162700000000 ] - [ 0.0000000000000000, -0.0016573400000000, -0.0037055500000000 ] - [ 0.0014352900000000, 0.0008286700000000, -0.0037055500000000 ] - [ 0.0000000000000000, 0.0021970300000000, -0.0043702800000000 ] - [ -0.0014352900000000, 0.0008286700000000, -0.0037055500000000 ] - [ 0.0000000000000000, 0.0090530000000000, -0.0246162700000000 ] - [ 0.0019026800000000, -0.0010985100000000, -0.0043702800000000 ] - [ -0.0019026800000000, -0.0010985100000000, -0.0043702800000000 ] - [ -0.0001413300000000, -0.0000816000000000, 0.0018120600000000 ] - [ 0.0001413300000000, -0.0000816000000000, 0.0018120600000000 ] - [ 0.0000000000000000, 0.0000241500000000, 0.0014685700000000 ] - [ -0.0001222500000000, 0.0000705800000000, 0.0016150000000000 ] - [ 0.0000000000000000, 0.0001632000000000, 0.0018120600000000 ] - [ 0.0001222500000000, 0.0000705800000000, 0.0016150000000000 ] - [ 0.0000000000000000, -0.0001411600000000, 0.0016150000000000 ] - [ -0.0000209100000000, -0.0000120700000000, 0.0014685700000000 ] - [ 0.0000209100000000, -0.0000120700000000, 0.0014685700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061254600000000 ] - [ -0.0022636200000000, 0.0006677300000000, 0.0014547400000000 ] - [ 0.0022636200000000, 0.0006677300000000, 0.0014547400000000 ] - [ 0.0005535400000000, -0.0022942200000000, 0.0014547400000000 ] - [ -0.0005535400000000, -0.0022942200000000, 0.0014547400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001064900000000 ] - [ -0.0017100800000000, 0.0016264900000000, 0.0014547400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003211800000000 ] - [ 0.0017100800000000, 0.0016264900000000, 0.0014547400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0941791800000000 ] - [ 0.0011640100000000, 0.0007440800000000, 0.0055577000000000 ] - [ -0.0011640100000000, 0.0007440800000000, 0.0055577000000000 ] - [ -0.0012264000000000, 0.0006360200000000, 0.0055577000000000 ] - [ 0.0012264000000000, 0.0006360200000000, 0.0055577000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024171300000000 ] - [ -0.0000623900000000, -0.0013801000000000, 0.0055577000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024515900000000 ] - [ 0.0000623900000000, -0.0013801000000000, 0.0055577000000000 ] - [ 0.0085382100000000, 0.0049295400000000, -0.0053560300000000 ] - [ -0.0085382100000000, 0.0049295400000000, -0.0053560300000000 ] - [ 0.0000000000000000, 0.0000922700000000, 0.0008552100000000 ] - [ 0.0049903000000000, -0.0028811500000000, -0.0022616500000000 ] - [ 0.0000000000000000, -0.0098590700000000, -0.0053560300000000 ] - [ -0.0049903000000000, -0.0028811500000000, -0.0022616500000000 ] - [ 0.0000000000000000, 0.0057623000000000, -0.0022616500000000 ] - [ -0.0000799100000000, -0.0000461300000000, 0.0008552100000000 ] - [ 0.0000799100000000, -0.0000461300000000, 0.0008552100000000 ] - [ 0.0001321500000000, -0.0000763000000000, -0.0013193500000000 ] - [ -0.0001321500000000, -0.0000763000000000, -0.0013193500000000 ] - [ 0.0000000000000000, 0.0000805300000000, -0.0009181400000000 ] - [ -0.0000697400000000, -0.0000402600000000, -0.0009181400000000 ] - [ 0.0000000000000000, -0.0002475200000000, -0.0009850900000000 ] - [ 0.0000697400000000, -0.0000402600000000, -0.0009181400000000 ] - [ 0.0000000000000000, 0.0001526000000000, -0.0013193500000000 ] - [ -0.0002143600000000, 0.0001237600000000, -0.0009850900000000 ] - [ 0.0002143600000000, 0.0001237600000000, -0.0009850900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015783000000000 ] - [ -0.0000335600000000, 0.0000163500000000, -0.0015655400000000 ] - [ 0.0000335600000000, 0.0000163500000000, -0.0015655400000000 ] - [ 0.0000026200000000, -0.0000372400000000, -0.0015655400000000 ] - [ -0.0000026200000000, -0.0000372400000000, -0.0015655400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015450700000000 ] - [ -0.0000309400000000, 0.0000208900000000, -0.0015655400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014688700000000 ] - [ 0.0000309400000000, 0.0000208900000000, -0.0015655400000000 ] - [ -0.0006781400000000, -0.0003915200000000, -0.0013569600000000 ] - [ 0.0006781400000000, -0.0003915200000000, -0.0013569600000000 ] - [ 0.0000000000000000, -0.0002545200000000, -0.0009693400000000 ] - [ -0.0005769700000000, 0.0003331100000000, -0.0010015900000000 ] - [ 0.0000000000000000, 0.0007830400000000, -0.0013569600000000 ] - [ 0.0005769700000000, 0.0003331100000000, -0.0010015900000000 ] - [ 0.0000000000000000, -0.0006662200000000, -0.0010015900000000 ] - [ 0.0002204200000000, 0.0001272600000000, -0.0009693400000000 ] - [ -0.0002204200000000, 0.0001272600000000, -0.0009693400000000 ] - [ -0.0031195400000000, 0.0018010700000000, -0.0052108400000000 ] - [ 0.0031195400000000, 0.0018010700000000, -0.0052108400000000 ] - [ 0.0000000000000000, 0.0002160600000000, 0.0004303400000000 ] - [ -0.0001871100000000, -0.0001080300000000, 0.0004303400000000 ] - [ 0.0000000000000000, 0.0011096700000000, -0.0000877300000000 ] - [ 0.0001871100000000, -0.0001080300000000, 0.0004303400000000 ] - [ 0.0000000000000000, -0.0036021300000000, -0.0052108400000000 ] - [ 0.0009610000000000, -0.0005548400000000, -0.0000877300000000 ] - [ -0.0009610000000000, -0.0005548400000000, -0.0000877300000000 ]