# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81439373-4df3-4061-9db2-ac6bf359b013/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 ThIN / P4/nmm (129) / materials id 28067](https://mdr.nims.go.jp/datasets/b73c2c24-f47b-4d40-82ef-01872a0d86db) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.078230790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.078230790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.294029979999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668833850000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331166150000000 ] mass: 126.904470 - symbol: Th # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.877758290000000 ] mass: 232.038060 - symbol: Th # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.122241710000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.245204367161379, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.245204367161379, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107595951611079 ] # c*unit_cell: lattice: - [ 4.078230790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.078230790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.294029979999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668833850000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331166150000000 ] mass: 126.904470 reduced_to: 4 - symbol: Th # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.877758290000000 ] mass: 232.038060 reduced_to: 5 - symbol: Th # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.122241710000000 ] mass: 232.038060 reduced_to: 6supercell: lattice: - [ 12.234692370000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.234692370000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.588059959999999 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: I # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.334416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.834416925000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.165583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.665583075000000 ] mass: 126.904470 reduced_to: 55 - symbol: Th # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.438879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.938879145000000 ] mass: 232.038060 reduced_to: 73 - symbol: Th # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.061120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.561120855000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.561120855000000 ] mass: 232.038060 reduced_to: 91born_effective_charge:- # 1 (N) - [ -4.444180360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.444180360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.303682310000000 ]- # 2 (N) - [ -4.444180360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.444180360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.303682310000000 ]- # 3 (I) - [ -1.662693540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.662693540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.881901540000000 ]- # 4 (I) - [ -1.662693540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.662693540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.881901540000000 ]- # 5 (Th) - [ 6.106873890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.106873890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.185583850000000 ]- # 6 (Th) - [ 6.106873890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.106873890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.185583850000001 ]dielectric_constant: - [ 6.891351040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.891351040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.259498930000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1367864000000000, 0.0000000000000000, -0.0011947700000000 ] - [ 0.0129566000000000, 0.0000000000000000, -0.0057240000000000 ] - [ 0.0128809000000000, 0.0000000000000000, 0.0056585400000000 ] - [ -0.0047062600000000, -0.0000292100000000, -0.0000303700000000 ] - [ 0.0024903700000000, 0.0022362500000000, 0.0005012200000000 ] - [ 0.0024970300000000, -0.0022247300000000, -0.0005072100000000 ] - [ -0.0047062600000000, 0.0000292100000000, -0.0000303700000000 ] - [ 0.0024903700000000, -0.0022362500000000, 0.0005012200000000 ] - [ 0.0024970300000000, 0.0022247300000000, -0.0005072100000000 ] - [ -0.0001263900000000, 0.0000000000000000, 0.0000018100000000 ] - [ 0.0000614600000000, 0.0000000000000000, -0.0000331000000000 ] - [ 0.0000623600000000, 0.0000000000000000, 0.0000366000000000 ] - [ -0.0000767500000000, -0.0000000300000000, 0.0000014400000000 ] - [ 0.0000457600000000, 0.0000311900000000, -0.0000467000000000 ] - [ 0.0000464900000000, -0.0000308800000000, 0.0000500200000000 ] - [ -0.0000767500000000, 0.0000000300000000, 0.0000014400000000 ] - [ 0.0000457600000000, -0.0000311900000000, -0.0000467000000000 ] - [ 0.0000464900000000, 0.0000308800000000, 0.0000500200000000 ] - [ 0.0076031300000000, 0.0197438800000000, -0.0050394000000000 ] - [ 0.0048034900000000, 0.0000074600000000, -0.0000062000000000 ] - [ 0.0076062600000000, -0.0195307600000000, 0.0049602500000000 ] - [ -0.0010156100000000, 0.0000000000000000, -0.0011627700000000 ] - [ 0.0020760600000000, 0.0000000000000000, -0.0000062300000000 ] - [ -0.0010001500000000, 0.0000000000000000, 0.0011519900000000 ] - [ 0.0076031300000000, -0.0197438800000000, -0.0050394000000000 ] - [ 0.0048034900000000, -0.0000074600000000, -0.0000062000000000 ] - [ 0.0076062600000000, 0.0195307600000000, 0.0049602500000000 ] - [ -0.0000511400000000, 0.0000245300000000, 0.0000152000000000 ] - [ 0.0001063200000000, 0.0000002600000000, 0.0000020200000000 ] - [ -0.0000502300000000, -0.0000242400000000, -0.0000121100000000 ] - [ -0.0000216300000000, 0.0000000000000000, 0.0000101100000000 ] - [ 0.0000640500000000, 0.0000000000000000, 0.0000021500000000 ] - [ -0.0000210100000000, 0.0000000000000000, -0.0000075600000000 ] - [ -0.0000511400000000, -0.0000245300000000, 0.0000152000000000 ] - [ 0.0001063200000000, -0.0000002600000000, 0.0000020200000000 ] - [ -0.0000502300000000, 0.0000242400000000, -0.0000121100000000 ] - [ -0.0000612200000000, 0.0000000000000000, -0.0009039500000000 ] - [ 0.0001064100000000, 0.0000000000000000, -0.0009539800000000 ] - [ -0.0000604900000000, 0.0000000000000000, -0.0010044200000000 ] - [ -0.0000505200000000, 0.0000073700000000, -0.0009345000000000 ] - [ 0.0001315800000000, 0.0000004100000000, -0.0009535900000000 ] - [ -0.0000494300000000, -0.0000078500000000, -0.0009750400000000 ] - [ -0.0000505200000000, -0.0000073700000000, -0.0009345000000000 ] - [ 0.0001315800000000, -0.0000004100000000, -0.0009535900000000 ] - [ -0.0000494300000000, 0.0000078500000000, -0.0009750400000000 ] - [ 0.0006457800000000, 0.0000000000000000, -0.0032528400000000 ] - [ 0.0014051600000000, 0.0000000000000000, -0.0009559600000000 ] - [ 0.0006625000000000, 0.0000000000000000, 0.0013340700000000 ] - [ -0.0003266400000000, 0.0002989500000000, -0.0012026000000000 ] - [ 0.0008048000000000, 0.0000010600000000, -0.0009560000000000 ] - [ -0.0003065200000000, -0.0003137500000000, -0.0007034300000000 ] - [ -0.0003266400000000, -0.0002989500000000, -0.0012026000000000 ] - [ 0.0008048000000000, -0.0000010600000000, -0.0009560000000000 ] - [ -0.0003065200000000, 0.0003137500000000, -0.0007034300000000 ] - [ -0.0028979100000000, -0.0000085600000000, 0.0009341900000000 ] - [ 0.0026036800000000, 0.0022143700000000, 0.0021027300000000 ] - [ 0.0025857000000000, -0.0021903400000000, -0.0001867400000000 ] - [ -0.0009979700000000, 0.0000000000000000, 0.0009552400000000 ] - [ 0.0004353700000000, 0.0000000000000000, 0.0010113600000000 ] - [ 0.0004378300000000, 0.0000000000000000, 0.0008968000000000 ] - [ -0.0028979100000000, 0.0000085600000000, 0.0009341900000000 ] - [ 0.0026036800000000, -0.0022143700000000, 0.0021027300000000 ] - [ 0.0025857000000000, 0.0021903400000000, -0.0001867400000000 ] - [ -0.0001055800000000, -0.0000000700000000, 0.0009554700000000 ] - [ 0.0000820100000000, 0.0000416800000000, 0.0008587800000000 ] - [ 0.0000828400000000, -0.0000420900000000, 0.0010521900000000 ] - [ -0.0000693300000000, 0.0000000000000000, 0.0009553100000000 ] - [ 0.0000380000000000, 0.0000000000000000, 0.0009179100000000 ] - [ 0.0000385500000000, 0.0000000000000000, 0.0009930000000000 ] - [ -0.0001055800000000, 0.0000000700000000, 0.0009554700000000 ] - [ 0.0000820100000000, -0.0000416800000000, 0.0008587800000000 ] - [ 0.0000828400000000, 0.0000420900000000, 0.0010521900000000 ] - [ 0.0002275800000000, -0.0000010800000000, 0.0002638700000000 ] - [ -0.0001124400000000, -0.0000355300000000, 0.0001713100000000 ] - [ -0.0001134000000000, 0.0000358700000000, 0.0003501900000000 ] - [ 0.0001557500000000, 0.0000000000000000, 0.0002625500000000 ] - [ -0.0000873400000000, 0.0000000000000000, 0.0002413100000000 ] - [ -0.0000916000000000, 0.0000000000000000, 0.0002826300000000 ] - [ 0.0002275800000000, 0.0000010800000000, 0.0002638700000000 ] - [ -0.0001124400000000, 0.0000355300000000, 0.0001713100000000 ] - [ -0.0001134000000000, -0.0000358700000000, 0.0003501900000000 ] - [ 0.0271453500000000, 0.0000557500000000, 0.0003282300000000 ] - [ -0.0071620900000000, -0.0028890300000000, 0.0030364700000000 ] - [ -0.0071774500000000, 0.0028709800000000, -0.0024779900000000 ] - [ 0.0022123000000000, 0.0000000000000000, 0.0002653800000000 ] - [ -0.0011083000000000, 0.0000000000000000, 0.0009630800000000 ] - [ -0.0011251900000000, 0.0000000000000000, -0.0004188500000000 ] - [ 0.0271453500000000, -0.0000557500000000, 0.0003282300000000 ] - [ -0.0071620900000000, 0.0028890300000000, 0.0030364700000000 ] - [ -0.0071774500000000, -0.0028709800000000, -0.0024779900000000 ] - [ 0.0237536600000000, 0.0000000000000000, 0.0191625700000000 ] - [ -0.0095993200000000, 0.0000000000000000, -0.0002641900000000 ] - [ 0.0219096200000000, 0.0000000000000000, -0.0183686500000000 ] - [ 0.0022798400000000, -0.0061589700000000, -0.0025779500000000 ] - [ -0.0040463500000000, -0.0000086600000000, -0.0002571800000000 ] - [ 0.0022461500000000, 0.0061370200000000, 0.0020562900000000 ] - [ 0.0022798400000000, 0.0061589700000000, -0.0025779500000000 ] - [ -0.0040463500000000, 0.0000086600000000, -0.0002571800000000 ] - [ 0.0022461500000000, -0.0061370200000000, 0.0020562900000000 ] - [ 0.0001365600000000, 0.0000000000000000, -0.0000844300000000 ] - [ -0.0002849900000000, 0.0000000000000000, -0.0002645000000000 ] - [ 0.0001375600000000, 0.0000000000000000, -0.0004496200000000 ] - [ 0.0001093600000000, -0.0000358900000000, -0.0001947900000000 ] - [ -0.0002332500000000, 0.0000005500000000, -0.0002664700000000 ] - [ 0.0001084700000000, 0.0000345300000000, -0.0003379100000000 ] - [ 0.0001093600000000, 0.0000358900000000, -0.0001947900000000 ] - [ -0.0002332500000000, -0.0000005500000000, -0.0002664700000000 ] - [ 0.0001084700000000, -0.0000345300000000, -0.0003379100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0902967500000000 ] - [ 0.0056901500000000, 0.0000000000000000, -0.0069665500000000 ] - [ -0.0056901500000000, 0.0000000000000000, -0.0069665500000000 ] - [ 0.0000000000000000, -0.0056922400000000, -0.0069521900000000 ] - [ -0.0005079600000000, 0.0005001100000000, -0.0008457300000000 ] - [ 0.0005079600000000, 0.0005001100000000, -0.0008457300000000 ] - [ 0.0000000000000000, 0.0056922400000000, -0.0069521900000000 ] - [ -0.0005079600000000, -0.0005001100000000, -0.0008457300000000 ] - [ 0.0005079600000000, -0.0005001100000000, -0.0008457300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007567900000000 ] - [ 0.0000349600000000, 0.0000000000000000, 0.0006558500000000 ] - [ -0.0000349600000000, 0.0000000000000000, 0.0006558500000000 ] - [ 0.0000000000000000, -0.0000348500000000, 0.0006560800000000 ] - [ 0.0000484800000000, -0.0000483500000000, 0.0006262200000000 ] - [ -0.0000484800000000, -0.0000483500000000, 0.0006262200000000 ] - [ 0.0000000000000000, 0.0000348500000000, 0.0006560800000000 ] - [ 0.0000484800000000, 0.0000483500000000, 0.0006262200000000 ] - [ -0.0000484800000000, 0.0000483500000000, 0.0006262200000000 ] - [ -0.0050400100000000, 0.0049592700000000, -0.0101561800000000 ] - [ 0.0000000000000000, 0.0011570600000000, -0.0012985600000000 ] - [ 0.0050400100000000, 0.0049592700000000, -0.0101561800000000 ] - [ -0.0011575100000000, 0.0000000000000000, -0.0012950700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010425600000000 ] - [ 0.0011575100000000, 0.0000000000000000, -0.0012950700000000 ] - [ -0.0050400100000000, -0.0049592700000000, -0.0101561800000000 ] - [ 0.0000000000000000, -0.0011570600000000, -0.0012985600000000 ] - [ 0.0050400100000000, -0.0049592700000000, -0.0101561800000000 ] - [ 0.0000136200000000, -0.0000135600000000, 0.0006800600000000 ] - [ 0.0000000000000000, -0.0000087600000000, 0.0006424800000000 ] - [ -0.0000136200000000, -0.0000135600000000, 0.0006800600000000 ] - [ 0.0000088300000000, 0.0000000000000000, 0.0006432900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006255300000000 ] - [ -0.0000088300000000, 0.0000000000000000, 0.0006432900000000 ] - [ 0.0000136200000000, 0.0000135600000000, 0.0006800600000000 ] - [ 0.0000000000000000, 0.0000087600000000, 0.0006424800000000 ] - [ -0.0000136200000000, 0.0000135600000000, 0.0006800600000000 ] - [ 0.0000519200000000, 0.0000000000000000, -0.0006835600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007764000000000 ] - [ -0.0000519200000000, 0.0000000000000000, -0.0006835600000000 ] - [ 0.0000764600000000, 0.0001063900000000, -0.0006662900000000 ] - [ 0.0000000000000000, 0.0000480100000000, -0.0007685100000000 ] - [ -0.0000764600000000, 0.0001063900000000, -0.0006662900000000 ] - [ 0.0000764600000000, -0.0001063900000000, -0.0006662900000000 ] - [ 0.0000000000000000, -0.0000480100000000, -0.0007685100000000 ] - [ -0.0000764600000000, -0.0001063900000000, -0.0006662900000000 ] - [ -0.0037624100000000, 0.0000000000000000, 0.0018608000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015537500000000 ] - [ 0.0037624100000000, 0.0000000000000000, 0.0018608000000000 ] - [ -0.0013744200000000, -0.0010685700000000, -0.0007638400000000 ] - [ 0.0000000000000000, 0.0001577600000000, -0.0011767800000000 ] - [ 0.0013744200000000, -0.0010685700000000, -0.0007638400000000 ] - [ -0.0013744200000000, 0.0010685700000000, -0.0007638400000000 ] - [ 0.0000000000000000, -0.0001577600000000, -0.0011767800000000 ] - [ 0.0013744200000000, 0.0010685700000000, -0.0007638400000000 ] - [ 0.0000000000000000, 0.0038069700000000, 0.0038140100000000 ] - [ 0.0010693800000000, 0.0013757800000000, 0.0011487500000000 ] - [ -0.0010693800000000, 0.0013757800000000, 0.0011487500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003559700000000 ] - [ -0.0001587000000000, 0.0000000000000000, 0.0007369300000000 ] - [ 0.0001587000000000, 0.0000000000000000, 0.0007369300000000 ] - [ 0.0000000000000000, -0.0038069700000000, 0.0038140100000000 ] - [ 0.0010693800000000, -0.0013757800000000, 0.0011487500000000 ] - [ -0.0010693800000000, -0.0013757800000000, 0.0011487500000000 ] - [ 0.0000000000000000, -0.0000521200000000, 0.0012324500000000 ] - [ -0.0001062000000000, -0.0000763800000000, 0.0012491700000000 ] - [ 0.0001062000000000, -0.0000763800000000, 0.0012491700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011398700000000 ] - [ -0.0000478700000000, 0.0000000000000000, 0.0011473000000000 ] - [ 0.0000478700000000, 0.0000000000000000, 0.0011473000000000 ] - [ 0.0000000000000000, 0.0000521200000000, 0.0012324500000000 ] - [ -0.0001062000000000, 0.0000763800000000, 0.0012491700000000 ] - [ 0.0001062000000000, 0.0000763800000000, 0.0012491700000000 ] - [ 0.0000000000000000, -0.0000935800000000, -0.0009557800000000 ] - [ -0.0001779700000000, -0.0000685800000000, -0.0006721700000000 ] - [ 0.0001779700000000, -0.0000685800000000, -0.0006721700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006295200000000 ] - [ -0.0001809600000000, 0.0000000000000000, -0.0005549600000000 ] - [ 0.0001809600000000, 0.0000000000000000, -0.0005549600000000 ] - [ 0.0000000000000000, 0.0000935800000000, -0.0009557800000000 ] - [ -0.0001779700000000, 0.0000685800000000, -0.0006721700000000 ] - [ 0.0001779700000000, 0.0000685800000000, -0.0006721700000000 ] - [ 0.0000000000000000, -0.0075966100000000, 0.0325776900000000 ] - [ 0.0021891500000000, -0.0010980000000000, 0.0028620000000000 ] - [ -0.0021891500000000, -0.0010980000000000, 0.0028620000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004791400000000 ] - [ 0.0013279900000000, 0.0000000000000000, 0.0015502700000000 ] - [ -0.0013279900000000, 0.0000000000000000, 0.0015502700000000 ] - [ 0.0000000000000000, 0.0075966100000000, 0.0325776900000000 ] - [ 0.0021891500000000, 0.0010980000000000, 0.0028620000000000 ] - [ -0.0021891500000000, 0.0010980000000000, 0.0028620000000000 ] - [ 0.0082928600000000, 0.0000000000000000, 0.0325227100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000838800000000 ] - [ -0.0082928600000000, 0.0000000000000000, 0.0325227100000000 ] - [ 0.0010952000000000, -0.0021662200000000, 0.0024801100000000 ] - [ 0.0000000000000000, -0.0013295300000000, 0.0011521300000000 ] - [ -0.0010952000000000, -0.0021662200000000, 0.0024801100000000 ] - [ 0.0010952000000000, 0.0021662200000000, 0.0024801100000000 ] - [ 0.0000000000000000, 0.0013295300000000, 0.0011521300000000 ] - [ -0.0010952000000000, 0.0021662200000000, 0.0024801100000000 ] - [ 0.0000925100000000, 0.0000000000000000, -0.0013600600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010344900000000 ] - [ -0.0000925100000000, 0.0000000000000000, -0.0013600600000000 ] - [ 0.0000685300000000, 0.0001765700000000, -0.0010787500000000 ] - [ 0.0000000000000000, 0.0001806600000000, -0.0009605500000000 ] - [ -0.0000685300000000, 0.0001765700000000, -0.0010787500000000 ] - [ 0.0000685300000000, -0.0001765700000000, -0.0010787500000000 ] - [ 0.0000000000000000, -0.0001806600000000, -0.0009605500000000 ] - [ -0.0000685300000000, -0.0001765700000000, -0.0010787500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000595800000000, 0.0000000000000000, 0.0000524800000000 ] - [ -0.0000605700000000, 0.0000000000000000, -0.0000514300000000 ] - [ 0.0001062100000000, 0.0000000000000000, -0.0000000100000000 ] - [ -0.0000502900000000, -0.0000418200000000, 0.0000765100000000 ] - [ -0.0000508300000000, 0.0000417000000000, -0.0000761800000000 ] - [ 0.0001316600000000, 0.0000001100000000, -0.0000000800000000 ] - [ -0.0000502900000000, 0.0000418200000000, 0.0000765100000000 ] - [ -0.0000508300000000, -0.0000417000000000, -0.0000761800000000 ] - [ 0.0001316600000000, -0.0000001100000000, -0.0000000800000000 ] - [ 0.0006571700000000, 0.0000000000000000, -0.0037809600000000 ] - [ 0.0006509400000000, 0.0000000000000000, 0.0037875600000000 ] - [ 0.0014059000000000, 0.0000000000000000, 0.0000028800000000 ] - [ -0.0003134800000000, -0.0021960100000000, -0.0013730500000000 ] - [ -0.0003192200000000, 0.0022082900000000, 0.0013768700000000 ] - [ 0.0008041100000000, 0.0000015900000000, 0.0000008800000000 ] - [ -0.0003134800000000, 0.0021960100000000, -0.0013730500000000 ] - [ -0.0003192200000000, -0.0022082900000000, 0.0013768700000000 ] - [ 0.0008041100000000, -0.0000015900000000, 0.0000008800000000 ] - [ -0.0001055500000000, -0.0000004000000000, 0.0000006400000000 ] - [ 0.0000817500000000, 0.0000075400000000, -0.0001061500000000 ] - [ 0.0000822900000000, -0.0000078300000000, 0.0001062200000000 ] - [ -0.0000696100000000, 0.0000000000000000, 0.0000003500000000 ] - [ 0.0000371700000000, 0.0000000000000000, -0.0000478500000000 ] - [ 0.0000375100000000, 0.0000000000000000, 0.0000481100000000 ] - [ -0.0001055500000000, 0.0000004000000000, 0.0000006400000000 ] - [ 0.0000817500000000, -0.0000075400000000, -0.0001061500000000 ] - [ 0.0000822900000000, 0.0000078300000000, 0.0001062200000000 ] - [ -0.0028982400000000, -0.0000103500000000, -0.0000141300000000 ] - [ 0.0025962000000000, 0.0003060200000000, 0.0010714700000000 ] - [ 0.0025928600000000, -0.0003065200000000, -0.0010667800000000 ] - [ -0.0009972500000000, 0.0000000000000000, -0.0000006300000000 ] - [ 0.0004359800000000, 0.0000000000000000, -0.0001586400000000 ] - [ 0.0004378800000000, 0.0000000000000000, 0.0001573300000000 ] - [ -0.0028982400000000, 0.0000103500000000, -0.0000141300000000 ] - [ 0.0025962000000000, -0.0003060200000000, 0.0010714700000000 ] - [ 0.0025928600000000, 0.0003065200000000, -0.0010667800000000 ] - [ -0.0242276600000000, 0.0000000000000000, -0.0011387100000000 ] - [ 0.0050998000000000, 0.0000000000000000, -0.0003769800000000 ] - [ 0.0049970000000000, 0.0000000000000000, -0.0015205900000000 ] - [ -0.0007262300000000, -0.0000105600000000, -0.0009569600000000 ] - [ 0.0002348300000000, 0.0001435800000000, -0.0009854700000000 ] - [ 0.0002355000000000, -0.0001428900000000, -0.0009241700000000 ] - [ -0.0007262300000000, 0.0000105600000000, -0.0009569600000000 ] - [ 0.0002348300000000, -0.0001435800000000, -0.0009854700000000 ] - [ 0.0002355000000000, 0.0001428900000000, -0.0009241700000000 ] - [ -0.0000241000000000, 0.0000000000000000, -0.0009545400000000 ] - [ 0.0000152500000000, 0.0000000000000000, -0.0009546800000000 ] - [ 0.0000154100000000, 0.0000000000000000, -0.0009543600000000 ] - [ -0.0000255300000000, -0.0000000200000000, -0.0009545900000000 ] - [ 0.0000169000000000, -0.0000004500000000, -0.0009534000000000 ] - [ 0.0000170000000000, 0.0000005000000000, -0.0009556700000000 ] - [ -0.0000255300000000, 0.0000000200000000, -0.0009545900000000 ] - [ 0.0000169000000000, 0.0000004500000000, -0.0009534000000000 ] - [ 0.0000170000000000, -0.0000005000000000, -0.0009556700000000 ] - [ 0.0003225000000000, -0.0003786100000000, 0.0015550800000000 ] - [ 0.0003248300000000, 0.0003830500000000, 0.0003462400000000 ] - [ 0.0000499700000000, -0.0000000700000000, 0.0009545700000000 ] - [ -0.0000199500000000, 0.0000000000000000, 0.0009613400000000 ] - [ -0.0000201800000000, 0.0000000000000000, 0.0009480600000000 ] - [ 0.0000453500000000, 0.0000000000000000, 0.0009544200000000 ] - [ 0.0003225000000000, 0.0003786100000000, 0.0015550800000000 ] - [ 0.0003248300000000, -0.0003830500000000, 0.0003462400000000 ] - [ 0.0000499700000000, 0.0000000700000000, 0.0009545700000000 ] - [ -0.0001006600000000, -0.0000424600000000, 0.0009000800000000 ] - [ -0.0001016600000000, 0.0000424000000000, 0.0010085700000000 ] - [ 0.0002578800000000, -0.0000000600000000, 0.0009547300000000 ] - [ -0.0000744500000000, 0.0000000000000000, 0.0008955700000000 ] - [ -0.0000751100000000, 0.0000000000000000, 0.0010131000000000 ] - [ 0.0002519300000000, 0.0000000000000000, 0.0009547500000000 ] - [ -0.0001006600000000, 0.0000424600000000, 0.0009000800000000 ] - [ -0.0001016600000000, -0.0000424000000000, 0.0010085700000000 ] - [ 0.0002578800000000, 0.0000000600000000, 0.0009547300000000 ] - [ 0.0024266800000000, 0.0004483800000000, 0.0004235100000000 ] - [ 0.0025295800000000, -0.0003563300000000, 0.0001943400000000 ] - [ -0.0025209200000000, -0.0000066400000000, 0.0002541100000000 ] - [ 0.0003753800000000, 0.0000000000000000, -0.0002544600000000 ] - [ 0.0003867800000000, 0.0000000000000000, 0.0007826300000000 ] - [ -0.0008451400000000, 0.0000000000000000, 0.0002605800000000 ] - [ 0.0024266800000000, -0.0004483800000000, 0.0004235100000000 ] - [ 0.0025295800000000, 0.0003563300000000, 0.0001943400000000 ] - [ -0.0025209200000000, 0.0000066400000000, 0.0002541100000000 ] - [ 0.0000580000000000, -0.0000092900000000, 0.0001759700000000 ] - [ 0.0000590100000000, 0.0000090300000000, 0.0003423800000000 ] - [ -0.0001184000000000, 0.0000000200000000, 0.0002592300000000 ] - [ 0.0000460600000000, 0.0000000000000000, 0.0002399600000000 ] - [ 0.0000473100000000, 0.0000000000000000, 0.0002782000000000 ] - [ -0.0000783000000000, 0.0000000000000000, 0.0002594000000000 ] - [ 0.0000580000000000, 0.0000092900000000, 0.0001759700000000 ] - [ 0.0000590100000000, -0.0000090300000000, 0.0003423800000000 ] - [ -0.0001184000000000, -0.0000000200000000, 0.0002592300000000 ] - [ 0.0002957000000000, 0.0000000000000000, -0.0002629200000000 ] - [ -0.0001966700000000, 0.0000000000000000, -0.0000786600000000 ] - [ -0.0001980100000000, 0.0000000000000000, -0.0004409500000000 ] - [ 0.0003029500000000, 0.0000001900000000, -0.0002599300000000 ] - [ -0.0001812500000000, -0.0001136100000000, -0.0001588800000000 ] - [ -0.0001822200000000, 0.0001138800000000, -0.0003607200000000 ] - [ 0.0003029500000000, -0.0000001900000000, -0.0002599300000000 ] - [ -0.0001812500000000, 0.0001136100000000, -0.0001588800000000 ] - [ -0.0001822200000000, -0.0001138800000000, -0.0003607200000000 ] - [ 0.0026403500000000, 0.0000000000000000, -0.0002491700000000 ] - [ -0.0012546400000000, 0.0000000000000000, -0.0011971500000000 ] - [ -0.0012595300000000, 0.0000000000000000, 0.0006735900000000 ] - [ 0.0016177200000000, 0.0000017400000000, -0.0002585500000000 ] - [ -0.0006548100000000, -0.0003727800000000, -0.0005320400000000 ] - [ -0.0006551100000000, 0.0003744000000000, 0.0000115400000000 ] - [ 0.0016177200000000, -0.0000017400000000, -0.0002585500000000 ] - [ -0.0006548100000000, 0.0003727800000000, -0.0005320400000000 ] - [ -0.0006551100000000, -0.0003744000000000, 0.0000115400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000497600000000, 0.0000000000000000, 0.0002725200000000 ] - [ -0.0000497600000000, 0.0000000000000000, 0.0002725200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001803000000000 ] - [ 0.0000204800000000, -0.0000957700000000, 0.0002889000000000 ] - [ -0.0000204800000000, -0.0000957700000000, 0.0002889000000000 ] - [ 0.0000000000000000, -0.0000374800000000, 0.0001880700000000 ] - [ 0.0000204800000000, 0.0000957700000000, 0.0002889000000000 ] - [ -0.0000204800000000, 0.0000957700000000, 0.0002889000000000 ] - [ 0.0000000000000000, 0.0000374800000000, 0.0001880700000000 ] - [ -0.0023102700000000, 0.0000000000000000, 0.0028562200000000 ] - [ 0.0023102700000000, 0.0000000000000000, 0.0028562200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005981300000000 ] - [ -0.0002487800000000, 0.0011410100000000, 0.0001900500000000 ] - [ 0.0002487800000000, 0.0011410100000000, 0.0001900500000000 ] - [ 0.0000000000000000, 0.0000567900000000, -0.0002199900000000 ] - [ -0.0002487800000000, -0.0011410100000000, 0.0001900500000000 ] - [ 0.0002487800000000, -0.0011410100000000, 0.0001900500000000 ] - [ 0.0000000000000000, -0.0000567900000000, -0.0002199900000000 ] - [ 0.0000000000000000, -0.0000497600000000, 0.0002725200000000 ] - [ -0.0000957700000000, -0.0000204800000000, 0.0002889000000000 ] - [ 0.0000957700000000, -0.0000204800000000, 0.0002889000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001803000000000 ] - [ -0.0000374800000000, 0.0000000000000000, 0.0001880700000000 ] - [ 0.0000374800000000, 0.0000000000000000, 0.0001880700000000 ] - [ 0.0000000000000000, 0.0000497600000000, 0.0002725200000000 ] - [ -0.0000957700000000, 0.0000204800000000, 0.0002889000000000 ] - [ 0.0000957700000000, 0.0000204800000000, 0.0002889000000000 ] - [ 0.0000000000000000, 0.0023102700000000, 0.0028562200000000 ] - [ 0.0011410100000000, 0.0002487800000000, 0.0001900500000000 ] - [ -0.0011410100000000, 0.0002487800000000, 0.0001900500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005981300000000 ] - [ 0.0000567900000000, 0.0000000000000000, -0.0002199900000000 ] - [ -0.0000567900000000, 0.0000000000000000, -0.0002199900000000 ] - [ 0.0000000000000000, -0.0023102700000000, 0.0028562200000000 ] - [ 0.0011410100000000, -0.0002487800000000, 0.0001900500000000 ] - [ -0.0011410100000000, -0.0002487800000000, 0.0001900500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0332162000000000 ] - [ -0.0005782200000000, 0.0000000000000000, -0.0015453800000000 ] - [ 0.0005782200000000, 0.0000000000000000, -0.0015453800000000 ] - [ 0.0000000000000000, -0.0005782200000000, -0.0015453800000000 ] - [ 0.0000301600000000, 0.0000301600000000, -0.0011041200000000 ] - [ -0.0000301600000000, 0.0000301600000000, -0.0011041200000000 ] - [ 0.0000000000000000, 0.0005782200000000, -0.0015453800000000 ] - [ 0.0000301600000000, -0.0000301600000000, -0.0011041200000000 ] - [ -0.0000301600000000, -0.0000301600000000, -0.0011041200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008635300000000 ] - [ 0.0000003200000000, 0.0000000000000000, -0.0008609600000000 ] - [ -0.0000003200000000, 0.0000000000000000, -0.0008609600000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0008609600000000 ] - [ -0.0000010600000000, -0.0000010600000000, -0.0008595200000000 ] - [ 0.0000010600000000, -0.0000010600000000, -0.0008595200000000 ] - [ 0.0000000000000000, -0.0000003200000000, -0.0008609600000000 ] - [ -0.0000010600000000, 0.0000010600000000, -0.0008595200000000 ] - [ 0.0000010600000000, 0.0000010600000000, -0.0008595200000000 ] - [ 0.0005963400000000, -0.0005963400000000, 0.0017655800000000 ] - [ -0.0005963400000000, -0.0005963400000000, 0.0017655800000000 ] - [ 0.0000000000000000, -0.0000067500000000, 0.0009434500000000 ] - [ 0.0000067500000000, 0.0000000000000000, 0.0009434500000000 ] - [ -0.0000067500000000, 0.0000000000000000, 0.0009434500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009068400000000 ] - [ 0.0005963400000000, 0.0005963400000000, 0.0017655800000000 ] - [ -0.0005963400000000, 0.0005963400000000, 0.0017655800000000 ] - [ 0.0000000000000000, 0.0000067500000000, 0.0009434500000000 ] - [ -0.0000539700000000, 0.0000539700000000, 0.0011035500000000 ] - [ 0.0000539700000000, 0.0000539700000000, 0.0011035500000000 ] - [ 0.0000000000000000, 0.0000587100000000, 0.0010761300000000 ] - [ -0.0000587100000000, 0.0000000000000000, 0.0010761300000000 ] - [ 0.0000587100000000, 0.0000000000000000, 0.0010761300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010313400000000 ] - [ -0.0000539700000000, -0.0000539700000000, 0.0011035500000000 ] - [ 0.0000539700000000, -0.0000539700000000, 0.0011035500000000 ] - [ 0.0000000000000000, -0.0000587100000000, 0.0010761300000000 ] - [ -0.0017292900000000, 0.0017292900000000, 0.0052986500000000 ] - [ 0.0017292900000000, 0.0017292900000000, 0.0052986500000000 ] - [ 0.0000000000000000, 0.0003117900000000, 0.0012518800000000 ] - [ -0.0003117900000000, 0.0000000000000000, 0.0012518800000000 ] - [ 0.0003117900000000, 0.0000000000000000, 0.0012518800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005606400000000 ] - [ -0.0017292900000000, -0.0017292900000000, 0.0052986500000000 ] - [ 0.0017292900000000, -0.0017292900000000, 0.0052986500000000 ] - [ 0.0000000000000000, -0.0003117900000000, 0.0012518800000000 ] - [ 0.0000062100000000, -0.0000062100000000, -0.0001815900000000 ] - [ -0.0000062100000000, -0.0000062100000000, -0.0001815900000000 ] - [ 0.0000000000000000, -0.0000150100000000, -0.0000438700000000 ] - [ 0.0000150100000000, 0.0000000000000000, -0.0000438700000000 ] - [ -0.0000150100000000, 0.0000000000000000, -0.0000438700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000004100000000 ] - [ 0.0000062100000000, 0.0000062100000000, -0.0001815900000000 ] - [ -0.0000062100000000, 0.0000062100000000, -0.0001815900000000 ] - [ 0.0000000000000000, 0.0000150100000000, -0.0000438700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011592800000000 ] - [ 0.0003038000000000, 0.0000000000000000, -0.0005929900000000 ] - [ -0.0003038000000000, 0.0000000000000000, -0.0005929900000000 ] - [ 0.0000000000000000, 0.0003038000000000, -0.0005929900000000 ] - [ 0.0002694500000000, 0.0002694500000000, -0.0004476200000000 ] - [ -0.0002694500000000, 0.0002694500000000, -0.0004476200000000 ] - [ 0.0000000000000000, -0.0003038000000000, -0.0005929900000000 ] - [ 0.0002694500000000, -0.0002694500000000, -0.0004476200000000 ] - [ -0.0002694500000000, -0.0002694500000000, -0.0004476200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020865200000000 ] - [ -0.0008061400000000, 0.0000000000000000, -0.0005981900000000 ] - [ 0.0008061400000000, 0.0000000000000000, -0.0005981900000000 ] - [ 0.0000000000000000, -0.0008061400000000, -0.0005981900000000 ] - [ -0.0002248400000000, -0.0002248400000000, -0.0003440200000000 ] - [ 0.0002248400000000, -0.0002248400000000, -0.0003440200000000 ] - [ 0.0000000000000000, 0.0008061400000000, -0.0005981900000000 ] - [ -0.0002248400000000, 0.0002248400000000, -0.0003440200000000 ] - [ 0.0002248400000000, 0.0002248400000000, -0.0003440200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000506200000000, 0.0000000000000000, -0.0002766100000000 ] - [ 0.0000506200000000, 0.0000000000000000, -0.0002766100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001826100000000 ] - [ -0.0000201900000000, 0.0000976700000000, -0.0002933400000000 ] - [ 0.0000201900000000, 0.0000976700000000, -0.0002933400000000 ] - [ 0.0000000000000000, 0.0000379000000000, -0.0001909200000000 ] - [ -0.0000201900000000, -0.0000976700000000, -0.0002933400000000 ] - [ 0.0000201900000000, -0.0000976700000000, -0.0002933400000000 ] - [ 0.0000000000000000, -0.0000379000000000, -0.0001909200000000 ] - [ 0.0022760100000000, 0.0000000000000000, -0.0028187700000000 ] - [ -0.0022760100000000, 0.0000000000000000, -0.0028187700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005987500000000 ] - [ 0.0002498600000000, -0.0011488600000000, -0.0001945100000000 ] - [ -0.0002498600000000, -0.0011488600000000, -0.0001945100000000 ] - [ 0.0000000000000000, -0.0000587000000000, 0.0002206100000000 ] - [ 0.0002498600000000, 0.0011488600000000, -0.0001945100000000 ] - [ -0.0002498600000000, 0.0011488600000000, -0.0001945100000000 ] - [ 0.0000000000000000, 0.0000587000000000, 0.0002206100000000 ] - [ 0.0000000000000000, 0.0000506200000000, -0.0002766100000000 ] - [ 0.0000976700000000, 0.0000201900000000, -0.0002933400000000 ] - [ -0.0000976700000000, 0.0000201900000000, -0.0002933400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001826100000000 ] - [ 0.0000379000000000, 0.0000000000000000, -0.0001909200000000 ] - [ -0.0000379000000000, 0.0000000000000000, -0.0001909200000000 ] - [ 0.0000000000000000, -0.0000506200000000, -0.0002766100000000 ] - [ 0.0000976700000000, -0.0000201900000000, -0.0002933400000000 ] - [ -0.0000976700000000, -0.0000201900000000, -0.0002933400000000 ] - [ 0.0000000000000000, -0.0022760100000000, -0.0028187700000000 ] - [ -0.0011488600000000, -0.0002498600000000, -0.0001945100000000 ] - [ 0.0011488600000000, -0.0002498600000000, -0.0001945100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005987500000000 ] - [ -0.0000587000000000, 0.0000000000000000, 0.0002206100000000 ] - [ 0.0000587000000000, 0.0000000000000000, 0.0002206100000000 ] - [ 0.0000000000000000, 0.0022760100000000, -0.0028187700000000 ] - [ -0.0011488600000000, 0.0002498600000000, -0.0001945100000000 ] - [ 0.0011488600000000, 0.0002498600000000, -0.0001945100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0309794800000000 ] - [ 0.0005654800000000, 0.0000000000000000, -0.0003661400000000 ] - [ -0.0005654800000000, 0.0000000000000000, -0.0003661400000000 ] - [ 0.0000000000000000, 0.0005654800000000, -0.0003661400000000 ] - [ -0.0000310900000000, -0.0000310900000000, -0.0008087100000000 ] - [ 0.0000310900000000, -0.0000310900000000, -0.0008087100000000 ] - [ 0.0000000000000000, -0.0005654800000000, -0.0003661400000000 ] - [ -0.0000310900000000, 0.0000310900000000, -0.0008087100000000 ] - [ 0.0000310900000000, 0.0000310900000000, -0.0008087100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010521900000000 ] - [ -0.0000001800000000, 0.0000000000000000, -0.0010547600000000 ] - [ 0.0000001800000000, 0.0000000000000000, -0.0010547600000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0010547600000000 ] - [ 0.0000012100000000, 0.0000012100000000, -0.0010563800000000 ] - [ -0.0000012100000000, 0.0000012100000000, -0.0010563800000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0010547600000000 ] - [ 0.0000012100000000, -0.0000012100000000, -0.0010563800000000 ] - [ -0.0000012100000000, -0.0000012100000000, -0.0010563800000000 ] - [ -0.0006127100000000, 0.0006127100000000, 0.0001284200000000 ] - [ 0.0006127100000000, 0.0006127100000000, 0.0001284200000000 ] - [ 0.0000000000000000, 0.0000066800000000, 0.0009715800000000 ] - [ -0.0000066800000000, 0.0000000000000000, 0.0009715800000000 ] - [ 0.0000066800000000, 0.0000000000000000, 0.0009715800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010086300000000 ] - [ -0.0006127100000000, -0.0006127100000000, 0.0001284200000000 ] - [ 0.0006127100000000, -0.0006127100000000, 0.0001284200000000 ] - [ 0.0000000000000000, -0.0000066800000000, 0.0009715800000000 ] - [ 0.0000545100000000, -0.0000545100000000, 0.0008100200000000 ] - [ -0.0000545100000000, -0.0000545100000000, 0.0008100200000000 ] - [ 0.0000000000000000, -0.0000587500000000, 0.0008371100000000 ] - [ 0.0000587500000000, 0.0000000000000000, 0.0008371100000000 ] - [ -0.0000587500000000, 0.0000000000000000, 0.0008371100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008821900000000 ] - [ 0.0000545100000000, 0.0000545100000000, 0.0008100200000000 ] - [ -0.0000545100000000, 0.0000545100000000, 0.0008100200000000 ] - [ 0.0000000000000000, 0.0000587500000000, 0.0008371100000000 ] - [ 0.0016377200000000, -0.0016377200000000, -0.0047732700000000 ] - [ -0.0016377200000000, -0.0016377200000000, -0.0047732700000000 ] - [ 0.0000000000000000, -0.0003100600000000, -0.0007910000000000 ] - [ 0.0003100600000000, 0.0000000000000000, -0.0007910000000000 ] - [ -0.0003100600000000, 0.0000000000000000, -0.0007910000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000984300000000 ] - [ 0.0016377200000000, 0.0016377200000000, -0.0047732700000000 ] - [ -0.0016377200000000, 0.0016377200000000, -0.0047732700000000 ] - [ 0.0000000000000000, 0.0003100600000000, -0.0007910000000000 ] - [ -0.0000057200000000, 0.0000057200000000, 0.0006527900000000 ] - [ 0.0000057200000000, 0.0000057200000000, 0.0006527900000000 ] - [ 0.0000000000000000, 0.0000154300000000, 0.0005119600000000 ] - [ -0.0000154300000000, 0.0000000000000000, 0.0005119600000000 ] - [ 0.0000154300000000, 0.0000000000000000, 0.0005119600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004671600000000 ] - [ -0.0000057200000000, -0.0000057200000000, 0.0006527900000000 ] - [ 0.0000057200000000, -0.0000057200000000, 0.0006527900000000 ] - [ 0.0000000000000000, -0.0000154300000000, 0.0005119600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007116600000000 ] - [ -0.0003099800000000, 0.0000000000000000, 0.0001324600000000 ] - [ 0.0003099800000000, 0.0000000000000000, 0.0001324600000000 ] - [ 0.0000000000000000, -0.0003099800000000, 0.0001324600000000 ] - [ -0.0002745900000000, -0.0002745900000000, -0.0000143700000000 ] - [ 0.0002745900000000, -0.0002745900000000, -0.0000143700000000 ] - [ 0.0000000000000000, 0.0003099800000000, 0.0001324600000000 ] - [ -0.0002745900000000, 0.0002745900000000, -0.0000143700000000 ] - [ 0.0002745900000000, 0.0002745900000000, -0.0000143700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016407700000000 ] - [ 0.0008072000000000, 0.0000000000000000, 0.0001376400000000 ] - [ -0.0008072000000000, 0.0000000000000000, 0.0001376400000000 ] - [ 0.0000000000000000, 0.0008072000000000, 0.0001376400000000 ] - [ 0.0002263700000000, 0.0002263700000000, -0.0001188500000000 ] - [ -0.0002263700000000, 0.0002263700000000, -0.0001188500000000 ] - [ 0.0000000000000000, -0.0008072000000000, 0.0001376400000000 ] - [ 0.0002263700000000, -0.0002263700000000, -0.0001188500000000 ] - [ -0.0002263700000000, -0.0002263700000000, -0.0001188500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002275900000000, -0.0000002900000000, -0.0000007400000000 ] - [ -0.0001128700000000, 0.0000344500000000, 0.0001768600000000 ] - [ -0.0001129000000000, -0.0000341300000000, -0.0001778200000000 ] - [ 0.0002275900000000, 0.0000002900000000, -0.0000007400000000 ] - [ -0.0001128700000000, -0.0000344500000000, 0.0001768600000000 ] - [ -0.0001129000000000, 0.0000341300000000, -0.0001778200000000 ] - [ 0.0001573800000000, 0.0000000000000000, -0.0000000400000000 ] - [ -0.0000907400000000, 0.0000000000000000, 0.0001800700000000 ] - [ -0.0000898800000000, 0.0000000000000000, -0.0001815900000000 ] - [ 0.0271451100000000, 0.0000005800000000, 0.0000167700000000 ] - [ -0.0071799200000000, 0.0061734100000000, -0.0021829800000000 ] - [ -0.0071593300000000, -0.0061220600000000, 0.0021718600000000 ] - [ 0.0271451100000000, -0.0000005800000000, 0.0000167700000000 ] - [ -0.0071799200000000, -0.0061734100000000, -0.0021829800000000 ] - [ -0.0071593300000000, 0.0061220600000000, 0.0021718600000000 ] - [ 0.0022121900000000, 0.0000000000000000, 0.0000089200000000 ] - [ -0.0011120800000000, 0.0000000000000000, -0.0013301500000000 ] - [ -0.0011218600000000, 0.0000000000000000, 0.0013277700000000 ] - [ 0.0001378000000000, 0.0000000000000000, 0.0000922500000000 ] - [ -0.0002860800000000, 0.0000000000000000, -0.0000004600000000 ] - [ 0.0001374300000000, 0.0000000000000000, -0.0000934300000000 ] - [ 0.0001081800000000, -0.0000363200000000, 0.0000683900000000 ] - [ -0.0002327100000000, -0.0000003100000000, -0.0000010500000000 ] - [ 0.0001087400000000, 0.0000365100000000, -0.0000689900000000 ] - [ 0.0001081800000000, 0.0000363200000000, 0.0000683900000000 ] - [ -0.0002327100000000, 0.0000003100000000, -0.0000010500000000 ] - [ 0.0001087400000000, -0.0000365100000000, -0.0000689900000000 ] - [ 0.0238047600000000, 0.0000000000000000, 0.0085501600000000 ] - [ -0.0095987200000000, 0.0000000000000000, -0.0000108800000000 ] - [ 0.0218614400000000, 0.0000000000000000, -0.0073528700000000 ] - [ 0.0022800700000000, -0.0028833300000000, 0.0011038100000000 ] - [ -0.0040457900000000, -0.0000083600000000, 0.0000026300000000 ] - [ 0.0022451600000000, 0.0028772000000000, -0.0010899200000000 ] - [ 0.0022800700000000, 0.0028833300000000, 0.0011038100000000 ] - [ -0.0040457900000000, 0.0000083600000000, 0.0000026300000000 ] - [ 0.0022451600000000, -0.0028772000000000, -0.0010899200000000 ] - [ 0.0025409100000000, 0.0003511300000000, -0.0026725300000000 ] - [ -0.0025223000000000, 0.0000057700000000, -0.0009521100000000 ] - [ 0.0024155200000000, -0.0004560800000000, 0.0006944200000000 ] - [ 0.0025409100000000, -0.0003511300000000, -0.0026725300000000 ] - [ -0.0025223000000000, -0.0000057700000000, -0.0009521100000000 ] - [ 0.0024155200000000, 0.0004560800000000, 0.0006944200000000 ] - [ 0.0003846500000000, 0.0000000000000000, -0.0012660700000000 ] - [ -0.0008452600000000, 0.0000000000000000, -0.0009548300000000 ] - [ 0.0003789100000000, 0.0000000000000000, -0.0006454800000000 ] - [ 0.0000584400000000, -0.0000088700000000, -0.0009496100000000 ] - [ -0.0001183800000000, 0.0000000500000000, -0.0009556800000000 ] - [ 0.0000584200000000, 0.0000090300000000, -0.0009618600000000 ] - [ 0.0000584400000000, 0.0000088700000000, -0.0009496100000000 ] - [ -0.0001183800000000, -0.0000000500000000, -0.0009556800000000 ] - [ 0.0000584200000000, -0.0000090300000000, -0.0009618600000000 ] - [ 0.0000469700000000, 0.0000000000000000, -0.0009404100000000 ] - [ -0.0000772600000000, 0.0000000000000000, -0.0009555900000000 ] - [ 0.0000468500000000, 0.0000000000000000, -0.0009708400000000 ] - [ 0.0002969000000000, 0.0000000000000000, 0.0009553600000000 ] - [ -0.0001980000000000, 0.0000000000000000, 0.0012634200000000 ] - [ -0.0001975500000000, 0.0000000000000000, 0.0006488300000000 ] - [ 0.0003026200000000, -0.0000007500000000, 0.0009566800000000 ] - [ -0.0001812700000000, -0.0001137400000000, 0.0012270200000000 ] - [ -0.0001817000000000, 0.0001138400000000, 0.0006828100000000 ] - [ 0.0003026200000000, 0.0000007500000000, 0.0009566800000000 ] - [ -0.0001812700000000, 0.0001137400000000, 0.0012270200000000 ] - [ -0.0001817000000000, -0.0001138400000000, 0.0006828100000000 ] - [ 0.0026419700000000, 0.0000000000000000, 0.0009444500000000 ] - [ -0.0012566900000000, 0.0000000000000000, 0.0001472700000000 ] - [ -0.0012588100000000, 0.0000000000000000, 0.0017605000000000 ] - [ 0.0016169100000000, -0.0000042600000000, 0.0009528900000000 ] - [ -0.0006528700000000, -0.0003745700000000, 0.0007288100000000 ] - [ -0.0006563000000000, 0.0003723600000000, 0.0011810100000000 ] - [ 0.0016169100000000, 0.0000042600000000, 0.0009528900000000 ] - [ -0.0006528700000000, 0.0003745700000000, 0.0007288100000000 ] - [ -0.0006563000000000, -0.0003723600000000, 0.0011810100000000 ] - [ -0.1633459900000000, 0.0000000000000000, -0.0011532400000000 ] - [ 0.0351718000000000, 0.0000000000000000, -0.0033226600000000 ] - [ 0.0348034600000000, 0.0000000000000000, 0.0038100400000000 ] - [ -0.0073977400000000, -0.0000590500000000, 0.0002745900000000 ] - [ 0.0037070900000000, 0.0041290200000000, 0.0013003900000000 ] - [ 0.0037262600000000, -0.0041058300000000, -0.0007879000000000 ] - [ -0.0073977400000000, 0.0000590500000000, 0.0002745900000000 ] - [ 0.0037070900000000, -0.0041290200000000, 0.0013003900000000 ] - [ 0.0037262600000000, 0.0041058300000000, -0.0007879000000000 ] - [ -0.0002065900000000, 0.0000000000000000, 0.0002637500000000 ] - [ 0.0001044200000000, 0.0000000000000000, 0.0001770500000000 ] - [ 0.0001041100000000, 0.0000000000000000, 0.0003489900000000 ] - [ -0.0001297800000000, -0.0000005500000000, 0.0002624900000000 ] - [ 0.0000674400000000, 0.0000141900000000, 0.0001451700000000 ] - [ 0.0000664000000000, -0.0000133600000000, 0.0003813800000000 ] - [ -0.0001297800000000, 0.0000005500000000, 0.0002624900000000 ] - [ 0.0000674400000000, -0.0000141900000000, 0.0001451700000000 ] - [ 0.0000664000000000, 0.0000133600000000, 0.0003813800000000 ] - [ -0.0004529900000000, -0.0000567600000000, -0.0008503200000000 ] - [ 0.0009166900000000, -0.0000008900000000, -0.0002622000000000 ] - [ -0.0004522900000000, 0.0000582400000000, 0.0003261100000000 ] - [ -0.0004529900000000, 0.0000567600000000, -0.0008503200000000 ] - [ 0.0009166900000000, 0.0000008900000000, -0.0002622000000000 ] - [ -0.0004522900000000, -0.0000582400000000, 0.0003261100000000 ] - [ -0.0004381600000000, 0.0000000000000000, -0.0005449600000000 ] - [ 0.0009172600000000, 0.0000000000000000, -0.0002619200000000 ] - [ -0.0004414000000000, 0.0000000000000000, 0.0000207100000000 ] - [ 0.0023073300000000, -0.0287107800000000, 0.0182784700000000 ] - [ 0.0079779800000000, -0.0000098100000000, -0.0002548200000000 ] - [ 0.0023520000000000, 0.0284497500000000, -0.0186246100000000 ] - [ 0.0023073300000000, 0.0287107800000000, 0.0182784700000000 ] - [ 0.0079779800000000, 0.0000098100000000, -0.0002548200000000 ] - [ 0.0023520000000000, -0.0284497500000000, -0.0186246100000000 ] - [ -0.0011127600000000, 0.0000000000000000, 0.0007824100000000 ] - [ 0.0022936500000000, 0.0000000000000000, -0.0002606400000000 ] - [ -0.0011035800000000, 0.0000000000000000, -0.0013147200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0001798000000000, -0.0011542100000000 ] - [ 0.0000877400000000, -0.0000702800000000, -0.0008741600000000 ] - [ -0.0000877400000000, -0.0000702800000000, -0.0008741600000000 ] - [ 0.0000000000000000, 0.0001798000000000, -0.0011542100000000 ] - [ 0.0000877400000000, 0.0000702800000000, -0.0008741600000000 ] - [ -0.0000877400000000, 0.0000702800000000, -0.0008741600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008310900000000 ] - [ 0.0000198600000000, 0.0000000000000000, -0.0007566600000000 ] - [ -0.0000198600000000, 0.0000000000000000, -0.0007566600000000 ] - [ 0.0000000000000000, -0.0192644800000000, 0.0327525500000000 ] - [ -0.0027525400000000, 0.0023081200000000, 0.0026641100000000 ] - [ 0.0027525400000000, 0.0023081200000000, 0.0026641100000000 ] - [ 0.0000000000000000, 0.0192644800000000, 0.0327525500000000 ] - [ -0.0027525400000000, -0.0023081200000000, 0.0026641100000000 ] - [ 0.0027525400000000, -0.0023081200000000, 0.0026641100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002829300000000 ] - [ -0.0006886100000000, 0.0000000000000000, 0.0013474800000000 ] - [ 0.0006886100000000, 0.0000000000000000, 0.0013474800000000 ] - [ 0.0001798000000000, 0.0000000000000000, -0.0011542100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008310900000000 ] - [ -0.0001798000000000, 0.0000000000000000, -0.0011542100000000 ] - [ 0.0000702800000000, 0.0000877400000000, -0.0008741600000000 ] - [ 0.0000000000000000, 0.0000198600000000, -0.0007566600000000 ] - [ -0.0000702800000000, 0.0000877400000000, -0.0008741600000000 ] - [ 0.0000702800000000, -0.0000877400000000, -0.0008741600000000 ] - [ 0.0000000000000000, -0.0000198600000000, -0.0007566600000000 ] - [ -0.0000702800000000, -0.0000877400000000, -0.0008741600000000 ] - [ 0.0192644800000000, 0.0000000000000000, 0.0327525500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002829300000000 ] - [ -0.0192644800000000, 0.0000000000000000, 0.0327525500000000 ] - [ -0.0023081200000000, -0.0027525400000000, 0.0026641100000000 ] - [ 0.0000000000000000, -0.0006886100000000, 0.0013474800000000 ] - [ 0.0023081200000000, -0.0027525400000000, 0.0026641100000000 ] - [ -0.0023081200000000, 0.0027525400000000, 0.0026641100000000 ] - [ 0.0000000000000000, 0.0006886100000000, 0.0013474800000000 ] - [ 0.0023081200000000, 0.0027525400000000, 0.0026641100000000 ] - [ 0.0001271300000000, -0.0001271300000000, 0.0040463900000000 ] - [ 0.0000000000000000, 0.0005144000000000, 0.0000468400000000 ] - [ -0.0001271300000000, -0.0001271300000000, 0.0040463900000000 ] - [ 0.0001271300000000, 0.0001271300000000, 0.0040463900000000 ] - [ 0.0000000000000000, -0.0005144000000000, 0.0000468400000000 ] - [ -0.0001271300000000, 0.0001271300000000, 0.0040463900000000 ] - [ -0.0005144000000000, 0.0000000000000000, 0.0000468400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006430300000000 ] - [ 0.0005144000000000, 0.0000000000000000, 0.0000468400000000 ] - [ -0.0000842700000000, 0.0000842700000000, -0.0013873300000000 ] - [ 0.0000000000000000, 0.0000193700000000, -0.0012473200000000 ] - [ 0.0000842700000000, 0.0000842700000000, -0.0013873300000000 ] - [ -0.0000842700000000, -0.0000842700000000, -0.0013873300000000 ] - [ 0.0000000000000000, -0.0000193700000000, -0.0012473200000000 ] - [ 0.0000842700000000, -0.0000842700000000, -0.0013873300000000 ] - [ -0.0000193700000000, 0.0000000000000000, -0.0012473200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012041400000000 ] - [ 0.0000193700000000, 0.0000000000000000, -0.0012473200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000458700000000 ] - [ 0.0001802400000000, 0.0000000000000000, 0.0006075600000000 ] - [ -0.0001802400000000, 0.0000000000000000, 0.0006075600000000 ] - [ 0.0000000000000000, 0.0001802400000000, 0.0006075600000000 ] - [ 0.0001010000000000, 0.0001010000000000, 0.0007535500000000 ] - [ -0.0001010000000000, 0.0001010000000000, 0.0007535500000000 ] - [ 0.0000000000000000, -0.0001802400000000, 0.0006075600000000 ] - [ 0.0001010000000000, -0.0001010000000000, 0.0007535500000000 ] - [ -0.0001010000000000, -0.0001010000000000, 0.0007535500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009455000000000 ] - [ -0.0009378400000000, 0.0000000000000000, 0.0006032200000000 ] - [ 0.0009378400000000, 0.0000000000000000, 0.0006032200000000 ] - [ 0.0000000000000000, -0.0009378400000000, 0.0006032200000000 ] - [ -0.0002694000000000, -0.0002694000000000, 0.0008610000000000 ] - [ 0.0002694000000000, -0.0002694000000000, 0.0008610000000000 ] - [ 0.0000000000000000, 0.0009378400000000, 0.0006032200000000 ] - [ -0.0002694000000000, 0.0002694000000000, 0.0008610000000000 ] - [ 0.0002694000000000, 0.0002694000000000, 0.0008610000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1712935500000000 ] - [ 0.0035259300000000, 0.0000000000000000, -0.0080020000000000 ] - [ -0.0035259300000000, 0.0000000000000000, -0.0080020000000000 ] - [ 0.0000000000000000, 0.0035259300000000, -0.0080020000000000 ] - [ -0.0010412100000000, -0.0010412100000000, -0.0043191000000000 ] - [ 0.0010412100000000, -0.0010412100000000, -0.0043191000000000 ] - [ 0.0000000000000000, -0.0035259300000000, -0.0080020000000000 ] - [ -0.0010412100000000, 0.0010412100000000, -0.0043191000000000 ] - [ 0.0010412100000000, 0.0010412100000000, -0.0043191000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022511100000000 ] - [ 0.0000897100000000, 0.0000000000000000, 0.0015362700000000 ] - [ -0.0000897100000000, 0.0000000000000000, 0.0015362700000000 ] - [ 0.0000000000000000, 0.0000897100000000, 0.0015362700000000 ] - [ 0.0001185200000000, 0.0001185200000000, 0.0013195300000000 ] - [ -0.0001185200000000, 0.0001185200000000, 0.0013195300000000 ] - [ 0.0000000000000000, -0.0000897100000000, 0.0015362700000000 ] - [ 0.0001185200000000, -0.0001185200000000, 0.0013195300000000 ] - [ -0.0001185200000000, -0.0001185200000000, 0.0013195300000000 ] - [ -0.0005820900000000, 0.0005820900000000, 0.0013077200000000 ] - [ 0.0000000000000000, 0.0002820400000000, 0.0006835100000000 ] - [ 0.0005820900000000, 0.0005820900000000, 0.0013077200000000 ] - [ -0.0005820900000000, -0.0005820900000000, 0.0013077200000000 ] - [ 0.0000000000000000, -0.0002820400000000, 0.0006835100000000 ] - [ 0.0005820900000000, -0.0005820900000000, 0.0013077200000000 ] - [ -0.0002820400000000, 0.0000000000000000, 0.0006835100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005363700000000 ] - [ 0.0002820400000000, 0.0000000000000000, 0.0006835100000000 ] - [ 0.0185341800000000, -0.0185341800000000, 0.0111761800000000 ] - [ 0.0000000000000000, -0.0010473800000000, -0.0004778900000000 ] - [ -0.0185341800000000, -0.0185341800000000, 0.0111761800000000 ] - [ 0.0185341800000000, 0.0185341800000000, 0.0111761800000000 ] - [ 0.0000000000000000, 0.0010473800000000, -0.0004778900000000 ] - [ -0.0185341800000000, 0.0185341800000000, 0.0111761800000000 ] - [ 0.0010473800000000, 0.0000000000000000, -0.0004778900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007596800000000 ] - [ -0.0010473800000000, 0.0000000000000000, -0.0004778900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0001845300000000, 0.0011603500000000 ] - [ -0.0000910400000000, 0.0000723100000000, 0.0008769000000000 ] - [ 0.0000910400000000, 0.0000723100000000, 0.0008769000000000 ] - [ 0.0000000000000000, -0.0001845300000000, 0.0011603500000000 ] - [ -0.0000910400000000, -0.0000723100000000, 0.0008769000000000 ] - [ 0.0000910400000000, -0.0000723100000000, 0.0008769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008336500000000 ] - [ -0.0000215400000000, 0.0000000000000000, 0.0007585300000000 ] - [ 0.0000215400000000, 0.0000000000000000, 0.0007585300000000 ] - [ 0.0000000000000000, 0.0182546500000000, -0.0323434100000000 ] - [ 0.0027606900000000, -0.0023249500000000, -0.0026781900000000 ] - [ -0.0027606900000000, -0.0023249500000000, -0.0026781900000000 ] - [ 0.0000000000000000, -0.0182546500000000, -0.0323434100000000 ] - [ 0.0027606900000000, 0.0023249500000000, -0.0026781900000000 ] - [ -0.0027606900000000, 0.0023249500000000, -0.0026781900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002792300000000 ] - [ 0.0006920300000000, 0.0000000000000000, -0.0013545300000000 ] - [ -0.0006920300000000, 0.0000000000000000, -0.0013545300000000 ] - [ -0.0001845300000000, 0.0000000000000000, 0.0011603500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008336500000000 ] - [ 0.0001845300000000, 0.0000000000000000, 0.0011603500000000 ] - [ -0.0000723100000000, -0.0000910400000000, 0.0008769000000000 ] - [ 0.0000000000000000, -0.0000215400000000, 0.0007585300000000 ] - [ 0.0000723100000000, -0.0000910400000000, 0.0008769000000000 ] - [ -0.0000723100000000, 0.0000910400000000, 0.0008769000000000 ] - [ 0.0000000000000000, 0.0000215400000000, 0.0007585300000000 ] - [ 0.0000723100000000, 0.0000910400000000, 0.0008769000000000 ] - [ -0.0182546500000000, 0.0000000000000000, -0.0323434100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002792300000000 ] - [ 0.0182546500000000, 0.0000000000000000, -0.0323434100000000 ] - [ 0.0023249500000000, 0.0027606900000000, -0.0026781900000000 ] - [ 0.0000000000000000, 0.0006920300000000, -0.0013545300000000 ] - [ -0.0023249500000000, 0.0027606900000000, -0.0026781900000000 ] - [ 0.0023249500000000, -0.0027606900000000, -0.0026781900000000 ] - [ 0.0000000000000000, -0.0006920300000000, -0.0013545300000000 ] - [ -0.0023249500000000, -0.0027606900000000, -0.0026781900000000 ] - [ -0.0001019800000000, 0.0001019800000000, -0.0059922500000000 ] - [ 0.0000000000000000, -0.0005214900000000, -0.0019627700000000 ] - [ 0.0001019800000000, 0.0001019800000000, -0.0059922500000000 ] - [ -0.0001019800000000, -0.0001019800000000, -0.0059922500000000 ] - [ 0.0000000000000000, 0.0005214900000000, -0.0019627700000000 ] - [ 0.0001019800000000, -0.0001019800000000, -0.0059922500000000 ] - [ 0.0005214900000000, 0.0000000000000000, -0.0019627700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012683200000000 ] - [ -0.0005214900000000, 0.0000000000000000, -0.0019627700000000 ] - [ 0.0000819600000000, -0.0000819600000000, -0.0005225600000000 ] - [ 0.0000000000000000, -0.0000189600000000, -0.0006595100000000 ] - [ -0.0000819600000000, -0.0000819600000000, -0.0005225600000000 ] - [ 0.0000819600000000, 0.0000819600000000, -0.0005225600000000 ] - [ 0.0000000000000000, 0.0000189600000000, -0.0006595100000000 ] - [ -0.0000819600000000, 0.0000819600000000, -0.0005225600000000 ] - [ 0.0000189600000000, 0.0000000000000000, -0.0006595100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007021300000000 ] - [ -0.0000189600000000, 0.0000000000000000, -0.0006595100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018838600000000 ] - [ -0.0001828000000000, 0.0000000000000000, 0.0013028500000000 ] - [ 0.0001828000000000, 0.0000000000000000, 0.0013028500000000 ] - [ 0.0000000000000000, -0.0001828000000000, 0.0013028500000000 ] - [ -0.0001019400000000, -0.0001019400000000, 0.0011542000000000 ] - [ 0.0001019400000000, -0.0001019400000000, 0.0011542000000000 ] - [ 0.0000000000000000, 0.0001828000000000, 0.0013028500000000 ] - [ -0.0001019400000000, 0.0001019400000000, 0.0011542000000000 ] - [ 0.0001019400000000, 0.0001019400000000, 0.0011542000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027521200000000 ] - [ 0.0009347400000000, 0.0000000000000000, 0.0013075800000000 ] - [ -0.0009347400000000, 0.0000000000000000, 0.0013075800000000 ] - [ 0.0000000000000000, 0.0009347400000000, 0.0013075800000000 ] - [ 0.0002754000000000, 0.0002754000000000, 0.0010520900000000 ] - [ -0.0002754000000000, 0.0002754000000000, 0.0010520900000000 ] - [ 0.0000000000000000, -0.0009347400000000, 0.0013075800000000 ] - [ 0.0002754000000000, -0.0002754000000000, 0.0010520900000000 ] - [ -0.0002754000000000, -0.0002754000000000, 0.0010520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1701085200000000 ] - [ -0.0036065500000000, 0.0000000000000000, 0.0085649800000000 ] - [ 0.0036065500000000, 0.0000000000000000, 0.0085649800000000 ] - [ 0.0000000000000000, -0.0036065500000000, 0.0085649800000000 ] - [ 0.0010463500000000, 0.0010463500000000, 0.0048621200000000 ] - [ -0.0010463500000000, 0.0010463500000000, 0.0048621200000000 ] - [ 0.0000000000000000, 0.0036065500000000, 0.0085649800000000 ] - [ 0.0010463500000000, -0.0010463500000000, 0.0048621200000000 ] - [ -0.0010463500000000, -0.0010463500000000, 0.0048621200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017395000000000 ] - [ -0.0000830700000000, 0.0000000000000000, -0.0010242900000000 ] - [ 0.0000830700000000, 0.0000000000000000, -0.0010242900000000 ] - [ 0.0000000000000000, -0.0000830700000000, -0.0010242900000000 ] - [ -0.0001162600000000, -0.0001162600000000, -0.0008088600000000 ] - [ 0.0001162600000000, -0.0001162600000000, -0.0008088600000000 ] - [ 0.0000000000000000, 0.0000830700000000, -0.0010242900000000 ] - [ -0.0001162600000000, 0.0001162600000000, -0.0008088600000000 ] - [ 0.0001162600000000, 0.0001162600000000, -0.0008088600000000 ] - [ 0.0005931000000000, -0.0005931000000000, -0.0018325600000000 ] - [ 0.0000000000000000, -0.0002847100000000, -0.0012027300000000 ] - [ -0.0005931000000000, -0.0005931000000000, -0.0018325600000000 ] - [ 0.0005931000000000, 0.0005931000000000, -0.0018325600000000 ] - [ 0.0000000000000000, 0.0002847100000000, -0.0012027300000000 ] - [ -0.0005931000000000, 0.0005931000000000, -0.0018325600000000 ] - [ 0.0002847100000000, 0.0000000000000000, -0.0012027300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010519200000000 ] - [ -0.0002847100000000, 0.0000000000000000, -0.0012027300000000 ] - [ -0.0183684900000000, 0.0183684900000000, -0.0116472600000000 ] - [ 0.0000000000000000, 0.0010495600000000, -0.0000438500000000 ] - [ 0.0183684900000000, 0.0183684900000000, -0.0116472600000000 ] - [ -0.0183684900000000, -0.0183684900000000, -0.0116472600000000 ] - [ 0.0000000000000000, -0.0010495600000000, -0.0000438500000000 ] - [ 0.0183684900000000, -0.0183684900000000, -0.0116472600000000 ] - [ -0.0010495600000000, 0.0000000000000000, -0.0000438500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002464600000000 ] - [ 0.0010495600000000, 0.0000000000000000, -0.0000438500000000 ]