Time

Temp

Press

Ec

Epot

Etot

K without vacancy

444

300

0.0

300

7409.448

4.924

−117.683

−112.758

0.5

154.369

7514.11

2.534

−115.292

−112.758

1.0

300

7809.690

4.924

−113.822

−108.897

101.0

240.171

7282.378

3.942

−112.857

−108.914

315

0.0

315

7437.075

5.171

−117.683

−112.512

0.5

163.929

7743.651

2.691

−115.203

−112.512

1.0

315

7867.574

5.171

−113.883

−108.712

101.0

294.871

7835.018

4.840

−113.520

−108.680

K without vacancy

330

0.0

330

7464.703

5.417

−117.683

−112.266

0.5

174.341

7555.200

2.861

−115.128

−112.266

1.0

330

8014.316

5.417

−113.476

−108.059

101.0

324.682

7586.541

5.330

−113.380

−108.050

666

300

0.0

300

7412.51

16.713

−397.182

−380.468

0.5

168.125

7697.949

9.366

−389.835

−380.468

1.0

300

7923.687

16.713

−385.186

−368.473

101.0

250.132

7661.543

13.935

−382.349

−368.414

315

0.0

315

7440.290

17.549

−397.182

−379.633

0.5

177.105

7604.099

9.866

−389.500

−379.633

1.0

315

7859.485

17.549

−389.500

−371.951

101.0

264.137

7772.966

14.715

−381.554

−366.839

330

0.0

330

7468.071

18.384

−397.182

−378.797

0.5

184.053

7687.743

10.253

−389.049

−378.796

1.0

330

7844.761

18.384

−384.085

−365.700

101.0

281.773

7525.943

15.697

−381.320

−365.622

K with a vacancy (K ion)⁺

444

300

0.0

300

7186.102

4.886

−116.547

−111.661

0.5

158.395

7265.987

2.579

−114.240

−111.660

1.0

300

7065.459

4.886

−112.776

−107.890

101.0

272.360

7219.258

4.435

−112.299

−107.863

315

0.0

315

7213.512

5.130

−116.547

−111.417

0.5

166.916

7223.840

2.718

−114.135

−111.416

1.0

315

6964.100

5.130

−112.726

−107.596

101.0

292.595

7499.723

4.765

−112.344

−107.579

330

0.0

330

7240.922

5.374

−116.547

−111.172

0.5

177.721

7432.616

2.894

−114.067

−111.172

1.0

330

7466.962

5.374

−112.719

−107.345

101.0

305.347

7202.581

4.973

−112.318

−107.345

666

300

0.0

300

7346.333

16.674

−396.046

−379.371

0.5

166.732

7624.267

9.267

−388.639

−379.371

1.0

300

7797.776

16.674

−384.123

−367.449

101.0

258.579

7853.161

14.372

−381.774

−367.402

315

0.0

315

7374.049

17.508

−396.046

−378.537

0.5

177.271

7500.419

9.853

−388.390

−378.537

1.0

315

7910.886

17.508

−383.545

−366.037

101.0

267.044

7849.907

14.842

−380.812

−365.970

330

0.0

330

7401.765

18.342

−396.046

−377.704

0.5

184.942

7582.012

10.279

−387.982

−377.702

1.0

330

7715.945

18.342

−382.742

−364.400

101.0

272.413

7800.747

15.141

−379.479

−364.338