RelaxDiff · TiO2 — large shear & atomic rattle

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 TiO2 has notable changes worth a closer look. Overall RMSD is 0.218 Å across 48 atoms — the largest atomic displacement is 0.42 Å (atom 27, O); cell volume changed by +6.0%; space group went from P4_2/mnm to P1.

Specifically: Symmetry broken: P4_2/mnm → P1; 2 bond(s) broken; 7 atom(s) changed coordination number; 2 bond(s) broken.

The symmetry change is the most informative signal here — worth checking whether it reflects a real distortion (e.g. Jahn-Teller, octahedral tilt, phase transition) or is an artifact of the starting configuration.

Findings (3)

symmetry_broken

Symmetry broken: P4_2/mnm → P1.

bond_breaking

2 bond(s) broken.

coordination_change

7 atom(s) changed coordination number.

Summary stats

Max displacement

0.419 Å

RMSD

0.2185 Å

Volume Δ

+6.00%

Space group

P4_2/mnm → P1

Bonds broken

Bonds formed

#	Element	Displacement (Å)	CN before	CN after	ΔCN
0	O	0.399	3	3	—
1	O	0.311	3	2	-1
2	O	0.085	3	3	—
3	O	0.306	3	3	—
4	O	0.062	3	3	—
5	O	0.221	3	3	—
6	O	0.141	3	3	—
7	O	0.233	3	3	—
8	O	0.248	3	3	—
9	O	0.391	3	1	-2
10	O	0.095	3	3	—
11	O	0.235	3	3	—
12	O	0.259	3	1	-2
13	O	0.210	3	3	—
14	O	0.169	3	3	—
15	O	0.164	3	3	—
16	O	0.166	3	3	—
17	O	0.100	3	3	—
18	O	0.177	3	2	-1
19	O	0.252	3	3	—
20	O	0.285	3	3	—
21	O	0.298	3	3	—
22	O	0.079	3	3	—
23	O	0.171	3	3	—
24	O	0.342	3	3	—
25	O	0.104	3	3	—
26	O	0.301	3	3	—
27	O	0.419	3	2	-1
28	O	0.139	3	3	—
29	O	0.155	3	3	—
30	O	0.169	3	3	—
31	O	0.153	3	1	-2
32	Ti	0.149	6	6	—
33	Ti	0.109	6	6	—
34	Ti	0.150	6	6	—
35	Ti	0.068	6	6	—
36	Ti	0.130	6	6	—
37	Ti	0.218	6	6	—
38	Ti	0.086	6	6	—
39	Ti	0.236	6	4	-2
40	Ti	0.170	6	6	—
41	Ti	0.076	6	6	—
42	Ti	0.066	6	6	—
43	Ti	0.145	6	6	—
44	Ti	0.220	6	6	—
45	Ti	0.293	6	6	—
46	Ti	0.203	6	6	—
47	Ti	0.333	6	6	—

Element

Displacement (Å)

CN before

CN after

ΔCN

0.399

—

0.311

-1

0.085

—

0.306

—

0.062

—

0.221

—

0.141

—

0.233

—

0.248

—

0.391

-2

0.095

—

0.235

—

0.259

-2

0.210

—

0.169

—

0.164

—

0.166

—

0.100

—

0.177

-1

0.252

—

0.285

—

0.298

—

0.079

—

0.171

—

0.342

—

0.104

—

0.301

—

0.419

-1

0.139

—

0.155

—

0.169

—

0.153

-2

0.149

—

0.109

—

0.150

—

0.068

—

0.130

—

0.218

—

0.086

—

0.236

-2

0.170

—

0.076

—

0.066

—

0.145

—

0.220

—

0.293

—

0.203

—

0.333

—

i	j	Pair	Before (Å)	After (Å)	Δ (Å)	Kind
1	39	O–Ti	1.984	—	—	broken
2	41	O–Ti	1.947	2.598	+0.651	stretched
2	45	O–Ti	1.947	2.310	+0.363	stretched
3	40	O–Ti	1.947	2.369	+0.422	stretched
3	44	O–Ti	1.947	1.549	-0.398	compressed
4	40	O–Ti	1.947	2.284	+0.337	stretched
5	32	O–Ti	1.947	2.475	+0.529	stretched
5	44	O–Ti	1.984	1.524	-0.460	compressed
6	47	O–Ti	1.947	2.470	+0.523	stretched
7	44	O–Ti	1.947	2.282	+0.336	stretched
8	41	O–Ti	1.984	2.381	+0.398	stretched
8	43	O–Ti	1.947	2.421	+0.475	stretched
9	37	O–Ti	1.984	1.255	-0.729	compressed
9	40	O–Ti	1.947	2.686	+0.740	stretched
9	44	O–Ti	1.947	2.346	+0.399	stretched
10	35	O–Ti	1.947	2.296	+0.349	stretched
11	36	O–Ti	1.947	1.523	-0.424	compressed
12	33	O–Ti	1.947	1.585	-0.361	compressed
12	36	O–Ti	1.947	2.336	+0.389	stretched
12	47	O–Ti	1.984	2.404	+0.420	stretched
14	37	O–Ti	1.947	2.313	+0.366	stretched
15	33	O–Ti	1.947	2.323	+0.377	stretched
16	36	O–Ti	1.947	2.312	+0.365	stretched
18	39	O–Ti	1.947	—	—	broken
19	37	O–Ti	1.947	2.476	+0.529	stretched
20	34	O–Ti	1.947	2.458	+0.511	stretched
21	32	O–Ti	1.947	2.381	+0.434	stretched
22	47	O–Ti	1.947	2.333	+0.386	stretched
23	45	O–Ti	1.984	1.571	-0.412	compressed
25	47	O–Ti	1.984	1.583	-0.400	compressed
26	42	O–Ti	1.984	2.292	+0.308	stretched
26	43	O–Ti	1.947	1.380	-0.566	compressed
27	34	O–Ti	1.984	2.636	+0.653	stretched
27	41	O–Ti	1.947	1.585	-0.361	compressed
27	45	O–Ti	1.947	1.368	-0.579	compressed
29	41	O–Ti	1.947	2.262	+0.315	stretched
30	46	O–Ti	1.984	2.449	+0.466	stretched
31	34	O–Ti	1.984	2.364	+0.380	stretched
31	37	O–Ti	1.947	2.366	+0.420	stretched
31	42	O–Ti	1.947	1.462	-0.485	compressed

Pair

Before (Å)

After (Å)

Δ (Å)

Kind

O–Ti

1.984

—

broken

O–Ti

1.947

2.598

+0.651

stretched

O–Ti

1.947

2.310

+0.363

stretched

O–Ti

1.947

2.369

+0.422

stretched

O–Ti

1.947

1.549

-0.398

compressed

O–Ti

1.947

2.284

+0.337

stretched

O–Ti

1.947

2.475

+0.529

stretched

O–Ti

1.984

1.524

-0.460

compressed

O–Ti

1.947

2.470

+0.523

stretched

O–Ti

1.947

2.282

+0.336

stretched

O–Ti

1.984

2.381

+0.398

stretched

O–Ti

1.947

2.421

+0.475

stretched

O–Ti

1.984

1.255

-0.729

compressed

O–Ti

1.947

2.686

+0.740

stretched

O–Ti

1.947

2.346

+0.399

stretched

O–Ti

1.947

2.296

+0.349

stretched

O–Ti

1.947

1.523

-0.424

compressed

O–Ti

1.947

1.585

-0.361

compressed

O–Ti

1.947

2.336

+0.389

stretched

O–Ti

1.984

2.404

+0.420

stretched

O–Ti

1.947

2.313

+0.366

stretched

O–Ti

1.947

2.323

+0.377

stretched

O–Ti

1.947

2.312

+0.365

stretched

O–Ti

1.947

—

broken

O–Ti

1.947

2.476

+0.529

stretched

O–Ti

1.947

2.458

+0.511

stretched

O–Ti

1.947

2.381

+0.434

stretched

O–Ti

1.947

2.333

+0.386

stretched

O–Ti

1.984

1.571

-0.412

compressed

O–Ti

1.984

1.583

-0.400

compressed

O–Ti

1.984

2.292

+0.308

stretched

O–Ti

1.947

1.380

-0.566

compressed

O–Ti

1.984

2.636

+0.653

stretched

O–Ti

1.947

1.585

-0.361

compressed

O–Ti

1.947

1.368

-0.579

compressed

O–Ti

1.947

2.262

+0.315

stretched

O–Ti

1.984

2.449

+0.466

stretched

O–Ti

1.984

2.364

+0.380

stretched

O–Ti

1.947

2.366

+0.420

stretched

O–Ti

1.947

1.462

-0.485

compressed