Time

Temp

Press

Ec

Epot

Etot

Li with a vacancy (Li ion)⁺

444

300

0.0

300

5439.137

4.886

−209.125

−204.239

0.5

134.152

−11026.102

2.184

−206.415

−204.230

1.0

300

−3350.484

4.886

−204.633

−199.747

101.0

265.101

−432.993

4.317

−203.161

−198.844

400

0.0

400

6099.608

6.5147

−209.125

−202.610

0.5

155.793

−6308.785

2.537

−205.143

−202.605

1.0

400

−2579.023

6.514

−203.059

−196.544

101.0

451.680

−4762.139

7.356

−200.096

−192.739

450

0.0

450

6429.844

7.329

−209.125

−201.796

0.5

179.970

−5463.863

2.931

−204.735

−201.804

1.0

450

−2243.680

7.329

−202.583

−195.254

101.0

466.714

622.322

7.601

−196.219

−188.618

666

300

0.0

300

5790.878

16.674

−710.340

−693.665

0.5

134.068

−8101.725

7.451

−701.104

−693.653

1.0

300

−4218.324

16.674

−694.958

−678.284

101.0

275.306

3995.076

15.302

−691.534

−676.232

400

0.0

400

6458.727

22.232

−710.340

−688.107

0.5

168.071

−4233.916

9.341

−697.440

−688.098

1.0

400

−1851.984

22.232

−689.616

−667.383

101.0

474.134

852.183

26.353

−677.133

−650.780

450

0.0

450

6792.652

25.011

−710.340

−685.328

0.5

187.892

−4004.124

10.443

−695.747

−685.303

1.0

450

229.844

25.011

−688.200

−663.188

101.0

497.919

−2611.638

27.675

−670.744

−643.069