RelaxDiff · Si — overexpanded initial guess collapsing
Si · 16 atoms · RMSD 0.164 Å · ΔV -52.5%
alert
arrow > 1.0 Å arrow > 0.3 Å arrow smaller · Overlay: before = small ghost spheres, after = full balls & sticks. Diff heatmap: after only, colored by per-atom displacement (blue → red).
Per-atom displacement table
#ElementDisplacement (Å)CN beforeCN afterΔCN
0 Si 0.205 4 4 —
1 Si 0.108 4 4 —
2 Si 0.098 4 4 —
3 Si 0.225 4 4 —
4 Si 0.053 4 4 —
5 Si 0.260 4 4 —
6 Si 0.145 4 4 —
7 Si 0.313 4 4 —
8 Si 0.103 4 4 —
9 Si 0.143 4 4 —
10 Si 0.158 4 4 —
11 Si 0.119 4 4 —
12 Si 0.179 4 4 —
13 Si 0.132 4 4 —
14 Si 0.068 4 4 —
15 Si 0.024 4 4 —
Bond changes (27)
ijPairBefore (Å)After (Å)Δ (Å)Kind
0 3 Si–Si 2.351 1.639 -0.712 compressed
0 5 Si–Si 2.351 1.933 -0.418 compressed
1 2 Si–Si 2.351 1.775 -0.576 compressed
1 4 Si–Si 2.351 1.811 -0.540 compressed
1 8 Si–Si 2.351 1.783 -0.569 compressed
2 7 Si–Si 2.351 1.529 -0.822 compressed
2 11 Si–Si 2.351 1.706 -0.645 compressed
3 6 Si–Si 2.351 1.845 -0.506 compressed
3 10 Si–Si 2.351 1.697 -0.655 compressed
4 5 Si–Si 2.351 1.589 -0.762 compressed
4 7 Si–Si 2.351 1.808 -0.544 compressed
4 13 Si–Si 2.351 1.965 -0.387 compressed
5 6 Si–Si 2.351 1.739 -0.612 compressed
5 12 Si–Si 2.351 1.920 -0.431 compressed
6 15 Si–Si 2.351 1.994 -0.357 compressed
7 14 Si–Si 2.351 1.895 -0.456 compressed
8 9 Si–Si 2.351 1.813 -0.539 compressed
8 11 Si–Si 2.351 1.775 -0.576 compressed
8 13 Si–Si 2.351 1.914 -0.437 compressed
9 10 Si–Si 2.351 1.990 -0.362 compressed
9 12 Si–Si 2.351 1.727 -0.624 compressed
10 11 Si–Si 2.351 1.912 -0.440 compressed
10 15 Si–Si 2.351 1.773 -0.578 compressed
11 14 Si–Si 2.351 1.914 -0.438 compressed
12 15 Si–Si 2.351 1.788 -0.563 compressed
13 14 Si–Si 2.351 1.690 -0.661 compressed
14 15 Si–Si 2.351 1.754 -0.597 compressed