Table 1 Selected eight angles, lattice coordinates, number of replicas and atoms of each simulation box
θ (°) | x | y | z | Replicas (x,y,z) | Atoms |
|---|---|---|---|---|---|
90 (edge) | \([11\bar {2}]\) | [111] | \([1\bar {1}0]\) | (6, 10, 60) | 86040 |
109.107 | \([14\bar {5}]\) | [111] | \([3\bar {2}\bar {1}]\) | (2, 10, 20) | 66900 |
120 | \([01\bar {1}]\) | [111] | \([2\bar {1}\bar {1}]\) | (10,10, 30) | 71700 |
130.893 | \([\bar {1}5\bar {4}]\) | [111] | \([3\bar {1}\bar {2}]\) | (2,10, 20) | 66960 |
139.107 | \([\bar {1}3\bar {2}]\) | [111] | \([5\bar {1}\bar {4}]\) | (4,10, 12) | 80400 |
150 | \([\bar {1}2\bar {1}]\) | [111] | \([10\bar {1}]\) | (6, 10, 60) | 86220 |
160.893 | \([\bar {2}3\bar {1}]\) | [111] | \([41\bar {5}]\) | (4, 10, 12) | 80520 |
180 (screw) | \([\bar {1}10]\) | [111] | \([11\bar {2}]\) | (10,10, 30) | 72000 |