Time

Temp

Press

Ec

Epot

Etot

444

300

0.0

300

13478.262

22.258

−639.343

−617.085

Na with a vacancy (Na ion)⁺

0.5

137.250

13967.083

10.183

−627.267

−617.084

1.0

300

14120.624

22.258

−622.053

−599.795

101.0

278.717

14331.399

20.679

−620.240

−599.560

330

0.0

330

13590.763

24.484

−639.343

−614.859

0.5

156.404

14068.836

11.604

−626.463

−614.858

1.0

330

14500.312

24.484

−621.044

−596.560

101.0

279.422

14167.543

20.731

−617.234

−596.502

350

0.0

350

13665.764

25.968

−639.343

−613.375

0.5

166.939

13952.122

12.386

−625.761

−613.375

1.0

350

14217.480

25.968

−620.035

−594.066

101.0

311.692

14110.471

23.126

−617.048

−593.922

666

300

0.0

300

13546.751

75.306

−2161.031

−2085.724

0.5

140.103

13983.88

35.169

−2120.888

−2085.718

1.0

300

14513.573

75.306

−2106.582

−2031.275

101.0

257.751

14265.607

64.701

−2095.618

−2030.916

330

0.0

330

13659.528

82.837

−2161.031

−2078.193

0.5

156.493

14135.713

39.283

−2117.472

−2078.189

1.0

330

14600.615

82.837

−2101.777

−2018.940

101.0

280.637

14136.809

70.446

−2089.296

−2018.849

350

0.0

350

13734.713

87.858

−2161.031

−2073.173

0.5

167.226

14155.913

41.977

−2115.146

−2073.169

1.0

350

14873.777

87.858

−2098.420

−2010.562

101.0

304.999

14625.596

76.562

−2086.578

−2010.016