polymlp-00107-hybrid-0004 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2761.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred586.png

Equation of state

../../../../_images/polymlp_eos586.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep586.png

Phonon density of states

../../../../_images/polymlp_phonon_dos586.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.71656

-2.72736

icsd-104296-[Hg(LT)]

-2.6862

-2.68557

icsd-52501-[Te(mP4)]

-2.68599

-2.68652

icsd-97742-[Sb2Te3]

-2.68599

-2.68579

icsd-616526-[As]

-2.68599

-2.68588

icsd-656457-[Po(hR1)]

-2.68599

-2.68589

icsd-653719-[Bi]

-2.68599

-2.68638

icsd-109027-[Sr(HP)]

-2.68599

-2.68639

icsd-181082-[C(P1)]

-2.68599

-2.68639

icsd-653045-[Se(gamma)]

-2.68599

-2.68589

icsd-236858-[O8]

-2.68598

-2.68652

icsd-105489-[FeB]

-2.68598

-2.68654

icsd-43211-[Po(alpha)]

-2.68598

-2.68639

icsd-162242-[Ca(III)]

-2.68598

-2.68573

icsd-248500-[O2(mS4)]

-2.68595

-2.68587

icsd-162256-[Ga]

-2.68594

-2.68637

icsd-26482-[N2(cP8)]

-2.68594

-2.68637

icsd-31692-[Pu(mP16)]

-2.68591

-2.68693

icsd-108682-[Pr(hP6)]

-2.68591

-2.68575

icsd-57192-[Cs(tP8)]

-2.68585

-2.68631

icsd-42679-[Sb(mP4)]

-2.68575

-2.68563

icsd-37090-[S6]

-2.66885

-2.70372

icsd-652633-[Sm]

-2.64889

-2.65318

icsd-173517-[Ge(HP)]

-2.64626

-2.67988

icsd-26463-[S12]

-2.62755

-2.63193

icsd-43058-[Mn(alpha)-Mn(cI58)]

-2.61903

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61846

-2.618

icsd-188336-[(Ca8)xCa2]

-2.61765

-2.61954

icsd-182732-[BN(P1)]

-2.61438

-2.62531

icsd-76041-[U(beta)]

-2.60096

-2.60917

icsd-609832-[P(black)]

-2.60007

-2.59946

icsd-194468-[I2]

-2.60006

-2.59979

icsd-280872-[Ta(tP30)]

-2.59981

-2.60446

icsd-28540-[H2]

-2.59959

-2.59835

icsd-52412-[Sc]

-2.59907

-2.59924

icsd-182587-[Nickeline-NiAs]

-2.59828

-2.59777

icsd-52916-[La]

-2.59826

-2.59779

icsd-161381-[K(HP)]

-2.59816

-2.59782

icsd-31170-[C(P63mc)]

-2.59809

-2.59755

icsd-182760-[C(C2/m)]

-2.59554

-2.59674

icsd-2091-[Se3S5]

-2.5938

-2.61124

icsd-189460-[MnP]

-2.59348

-2.60766

icsd-165132-[B28]

-2.57961

-2.59095

icsd-30606-[Se(beta)]

-2.57951

-2.58774

icsd-88815-[Graphite(oS16)]

-2.57596

-2.58022

icsd-43251-[S8(Fddd)]

-2.5726

-2.57398

icsd-109018-[Cs(HP)]

-2.56751

-2.5623

icsd-109028-[Bi(I4/mcm)]

-2.56697

-2.56595

icsd-168172-[I(Immm)]

-2.56651

-2.56139

icsd-639810-[In]

-2.56648

-2.56141

icsd-56897-[SmNiSb]

-2.54545

-2.54698

icsd-187431-[CaHg2]

-2.54537

-2.54695

icsd-189786-[Si(oS16)]

-2.53849

-2.54204

icsd-165725-[Co(tP28)]

-2.53069

-2.53421

icsd-653797-[Pu(mS34)]

-2.5266

-2.52994

icsd-189436-[B(tP50)]

-2.52608

-2.52733

icsd-248474-[Pu(oF8)]

-2.51292

-2.51285

icsd-56503-[GaSb]

-2.51251

-2.51293

icsd-236662-[Sn]

-2.51251

-2.51293

icsd-24892-[N2]

-2.51145

-2.51068

icsd-30101-[Wurtzite-ZnS(2H)]

-2.51125

-2.51363

icsd-15535-[O2(hR2)]

-2.51104

-2.51121

icsd-76166-[U(beta)-CrFe]

-2.51038

-2.51125

icsd-245956-[Ge]

-2.50989

-2.51146

icsd-109035-[Ca.15Sn.85]

-2.50804

-2.50802

icsd-653381-[U]

-2.50782

-2.50947

icsd-185973-[C3N2]

-2.50707

-2.50775

icsd-167204-[Ge(hP8)]

-2.49262

-2.49302

icsd-62747-[B(hR12)]

-2.49116

-2.49074

icsd-642937-[Mn(cP20)]

-2.48645

-2.48449

icsd-181908-[Si(I4/mmm)]

-2.46047

-2.46231

icsd-31829-[Graphite(3R)]

-2.45665

-2.45659

icsd-88820-[Si(HP)]

-2.44301

-2.44265

icsd-76156-[bcc-W]

-2.41983

-2.41941

icsd-246446-[Bi(III)]

-2.41983

-2.41941

icsd-43216-[Sn(tI2)]

-2.41982

-2.4194

icsd-648333-[Pa]

-2.41982

-2.4194

icsd-109012-[Li(cI16)]

-2.4198

-2.41939

icsd-157920-[IrV]

-2.41978

-2.41937

icsd-652876-[hcp-Mg]

-2.41976

-2.41979

icsd-193439-[Graphite(2H)]

-2.39724

-2.39696

icsd-245950-[Ge(cF136)]

-2.33687

-2.33675

icsd-52914-[ccp-Cu]

-2.31494

-2.31447

icsd-41979-[Diamond-C(cF8)]

-2.30981

-2.30899

icsd-108326-[Cr3Si]

-2.2661

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.704

3.1979

3.1979

3.1979

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.3026

7.181

7.181

7.181

90.0

90.0

90.0
Lattice constants [P(black)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.901

3.1544

3.1544

12.8537

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.8634

4.4331

4.4331

5.8087

90.0

90.0

120.0
Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.235

4.2741

4.8215

3.2141

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5402

6.3786

6.3786

3.1593

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.235

4.2741

4.8215

3.2141

90.0

90.0

90.0
Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.8635

4.4331

4.4331

5.8088

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

109.2256

4.595

4.595

5.9733

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

81.2

27.9

27.9

0.0

0.0

0.0

27.9

81.2

27.9

0.0

0.0

0.0

27.9

27.9

81.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

22.3

29.2

29.2

0.0

0.0

0.0

29.2

22.3

29.2

0.0

0.0

0.0

29.2

29.2

22.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [P(black)]

1

2

3

4

5

6

66.3

47.6

43.3

0.0

0.0

0.0

47.6

58.7

47.6

0.0

0.0

0.0

43.3

47.6

66.3

0.0

0.0

0.0

0.0

0.0

0.0

4.2

0.0

0.0

0.0

0.0

0.0

0.0

46.2

0.0

0.0

0.0

0.0

0.0

0.0

4.3
Elastic constants [As]

1

2

3

4

5

6

68.8

47.2

43.1

14.2

0.0

0.0

47.2

68.5

43.1

0.0

0.0

0.0

43.1

43.1

51.1

0.0

0.0

0.0

14.2

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.3

14.0

0.0

0.0

0.0

0.0

14.0

8.6
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

72.1

52.9

26.0

0.0

0.0

0.0

52.9

69.7

23.9

0.0

0.0

0.0

26.0

23.9

91.5

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.9

0.0

0.0

0.0

0.0

0.0

0.0

28.4
Elastic constants [Sn]

1

2

3

4

5

6

49.6

58.7

39.6

0.0

0.0

0.0

58.7

49.6

39.6

0.0

0.0

0.0

39.6

39.6

116.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

89.2

24.8

34.5

0.0

2.8

0.0

24.8

91.5

25.1

0.0

1.1

0.0

34.5

25.1

89.5

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.5

2.8

1.1

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.5

0.0

7.6
Elastic constants [Se(gamma)]

1

2

3

4

5

6

68.8

47.2

43.1

14.2

0.0

0.0

47.2

68.5

43.1

0.0

0.0

0.0

43.1

43.1

51.1

0.0

0.0

0.0

14.2

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.3

14.0

0.0

0.0

0.0

0.0

14.0

8.6
Elastic constants [Te3]

1

2

3

4

5

6

89.2

32.1

66.5

0.0

0.0

0.0

32.1

89.0

66.5

23.1

0.0

0.0

66.5

66.5

156.7

0.0

0.0

0.0

0.0

23.1

0.0

62.0

0.0

0.0

0.0

0.0

0.0

0.0

62.2

0.0

0.0

0.0

0.0

0.0

0.0

29.8