RelaxDiff · MgO — clean ionic relaxation

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).

Narrative

This relaxation of MgO looks clean. Overall RMSD is 0.011 Å across 16 atoms — cell volume changed by +1.5%.

No notable findings tripped any of the diagnostic rules. Maximum displacement 0.02 Å stayed below the warn threshold and no bonds were broken or formed.

Looks like a textbook ionic relaxation around an already-good starting structure. No manual review needed.

Findings (1)

normal_relaxation

No notable structural changes detected.

Summary stats

Max displacement

0.019 Å

RMSD

0.0114 Å

Volume Δ

+1.51%

Space group

Fm-3m → Fm-3m

Bonds broken

Bonds formed

#	Element	Displacement (Å)	CN before	CN after	ΔCN
0	Mg	0.013	6	6	—
1	Mg	0.016	6	6	—
2	Mg	0.019	6	6	—
3	Mg	0.012	6	6	—
4	Mg	0.006	6	6	—
5	Mg	0.005	6	6	—
6	Mg	0.003	6	6	—
7	Mg	0.008	6	6	—
8	O	0.007	6	6	—
9	O	0.000	6	6	—
10	O	0.006	6	6	—
11	O	0.004	6	6	—
12	O	0.001	6	6	—
13	O	0.015	6	6	—
14	O	0.019	6	6	—
15	O	0.018	6	6	—