polymlp-00155 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2767.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred592.png

Equation of state

../../../../_images/polymlp_eos592.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep592.png

Phonon density of states

../../../../_images/polymlp_phonon_dos592.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.70605

-2.72736

icsd-104296-[Hg(LT)]

-2.68751

-2.68557

icsd-52501-[Te(mP4)]

-2.68691

-2.68652

icsd-236858-[O8]

-2.6869

-2.68652

icsd-97742-[Sb2Te3]

-2.6869

-2.68579

icsd-616526-[As]

-2.68689

-2.68588

icsd-656457-[Po(hR1)]

-2.68689

-2.68589

icsd-105489-[FeB]

-2.68688

-2.68654

icsd-653045-[Se(gamma)]

-2.68688

-2.68589

icsd-109027-[Sr(HP)]

-2.68688

-2.68639

icsd-653719-[Bi]

-2.68688

-2.68638

icsd-181082-[C(P1)]

-2.68688

-2.68639

icsd-43211-[Po(alpha)]

-2.68688

-2.68639

icsd-162242-[Ca(III)]

-2.68687

-2.68573

icsd-248500-[O2(mS4)]

-2.68686

-2.68587

icsd-162256-[Ga]

-2.68683

-2.68637

icsd-26482-[N2(cP8)]

-2.68682

-2.68637

icsd-108682-[Pr(hP6)]

-2.68679

-2.68575

icsd-31692-[Pu(mP16)]

-2.68675

-2.68693

icsd-57192-[Cs(tP8)]

-2.68673

-2.68631

icsd-42679-[Sb(mP4)]

-2.68661

-2.68563

icsd-37090-[S6]

-2.63036

-2.70372

icsd-652633-[Sm]

-2.62799

-2.65318

icsd-43539-[Ga(Cmcm)]

-2.61806

-2.618

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

-2.61705

-2.61781

icsd-26463-[S12]

-2.61662

-2.63193

icsd-173517-[Ge(HP)]

-2.61306

-2.67988

icsd-188336-[(Ca8)xCa2]

-2.61005

-2.61954

icsd-182732-[BN(P1)]

-2.60444

-2.62531

icsd-609832-[P(black)]

-2.59904

-2.59946

icsd-194468-[I2]

-2.59904

-2.59979

icsd-52412-[Sc]

-2.59885

-2.59924

icsd-28540-[H2]

-2.59861

-2.59835

icsd-161381-[K(HP)]

-2.59752

-2.59782

icsd-182587-[Nickeline-NiAs]

-2.59743

-2.59777

icsd-52916-[La]

-2.59743

-2.59779

icsd-31170-[C(P63mc)]

-2.59736

-2.59755

icsd-76041-[U(beta)]

-2.59445

-2.60917

icsd-280872-[Ta(tP30)]

-2.59398

-2.60446

icsd-189460-[MnP]

-2.58301

-2.60766

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

-2.58114

-2.59674

icsd-2091-[Se3S5]

-2.57559

-2.61124

icsd-88815-[Graphite(oS16)]

-2.5721

-2.58022

icsd-43251-[S8(Fddd)]

-2.56967

-2.57398

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

-2.56878

-2.56595

icsd-168172-[I(Immm)]

-2.56765

-2.56139

icsd-639810-[In]

-2.5676

-2.56141

icsd-109018-[Cs(HP)]

-2.56682

-2.5623

icsd-30606-[Se(beta)]

-2.56621

-2.58774

icsd-165132-[B28]

-2.56576

-2.59095

icsd-56897-[SmNiSb]

-2.54525

-2.54698

icsd-187431-[CaHg2]

-2.54515

-2.54695

icsd-189786-[Si(oS16)]

-2.5345

-2.54204

icsd-165725-[Co(tP28)]

-2.53282

-2.53421

icsd-653797-[Pu(mS34)]

-2.52422

-2.52994

icsd-189436-[B(tP50)]

-2.52394

-2.52733

icsd-24892-[N2]

-2.51188

-2.51068

icsd-248474-[Pu(oF8)]

-2.51164

-2.51285

icsd-15535-[O2(hR2)]

-2.51138

-2.51121

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

-2.51125

-2.51363

icsd-56503-[GaSb]

-2.51017

-2.51293

icsd-236662-[Sn]

-2.51017

-2.51293

icsd-245956-[Ge]

-2.50981

-2.51146

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

-2.50974

-2.51125

icsd-185973-[C3N2]

-2.50955

-2.50775

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

-2.50827

-2.50802

icsd-653381-[U]

-2.50811

-2.50947

icsd-167204-[Ge(hP8)]

-2.49218

-2.49302

icsd-62747-[B(hR12)]

-2.49013

-2.49074

icsd-642937-[Mn(cP20)]

-2.48598

-2.48449

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

-2.46013

-2.46231

icsd-31829-[Graphite(3R)]

-2.45661

-2.45659

icsd-88820-[Si(HP)]

-2.44315

-2.44265

icsd-246446-[Bi(III)]

-2.42002

-2.41941

icsd-76156-[bcc-W]

-2.42002

-2.41941

icsd-43216-[Sn(tI2)]

-2.42001

-2.4194

icsd-648333-[Pa]

-2.42001

-2.4194

icsd-109012-[Li(cI16)]

-2.41999

-2.41939

icsd-157920-[IrV]

-2.41998

-2.41937

icsd-652876-[hcp-Mg]

-2.41995

-2.41979

icsd-193439-[Graphite(2H)]

-2.39739

-2.39696

icsd-245950-[Ge(cF136)]

-2.33738

-2.33675

icsd-52914-[ccp-Cu]

-2.31411

-2.31447

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

-2.3107

-2.30899

icsd-108326-[Cr3Si]

-2.26874

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.7054

3.198

3.198

3.198

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.5664

7.1827

7.1827

7.1827

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

132.331

3.0997

3.0997

13.7729

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

97.7636

4.3786

4.3786

5.8881

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4678

4.2939

4.7571

3.205

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5167

6.378

6.378

3.1593

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4678

4.2939

4.7571

3.205

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

97.7636

4.3786

4.3786

5.8881

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

109.2579

4.6025

4.6025

5.9558

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

92.2

22.0

22.0

0.0

0.0

0.0

22.0

92.2

22.0

0.0

0.0

0.0

22.0

22.0

92.2

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

10.3

24.6

24.6

0.0

0.0

0.0

24.6

10.3

24.6

0.0

0.0

0.0

24.6

24.6

10.3

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

82.2

25.5

68.4

0.0

0.0

0.0

25.5

36.5

25.5

0.0

0.0

0.0

68.4

25.5

82.2

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

50.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [As]

1

2

3

4

5

6

63.4

37.8

50.6

14.8

0.0

0.0

37.8

63.4

50.6

0.0

0.0

0.0

50.6

50.6

81.3

0.0

0.0

0.0

14.8

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.5

14.8

0.0

0.0

0.0

0.0

14.8

12.6
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

67.0

54.9

24.8

0.0

0.0

0.0

54.9

89.8

25.7

0.0

0.0

0.0

24.8

25.7

92.9

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

1.1

0.0

0.0

0.0

0.0

0.0

0.0

32.1
Elastic constants [Sn]

1

2

3

4

5

6

52.1

39.1

43.5

0.0

0.0

0.0

39.1

52.1

43.5

0.0

0.0

0.0

43.5

43.5

101.5

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

100.2

25.4

34.3

0.0

0.0

0.0

25.4

92.9

25.3

0.0

0.0

0.0

34.3

25.3

97.9

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.6

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.6

0.0

1.0
Elastic constants [Se(gamma)]

1

2

3

4

5

6

63.4

37.8

50.6

14.8

0.0

0.0

37.8

63.4

50.6

0.0

0.0

0.0

50.6

50.6

81.3

0.0

0.0

0.0

14.8

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.5

14.8

0.0

0.0

0.0

0.0

14.8

12.6
Elastic constants [Te3]

1

2

3

4

5

6

100.0

38.0

78.2

0.0

0.0

0.0

38.0

101.5

78.2

16.1

0.0

0.0

78.2

78.2

166.5

0.1

0.0

0.0

0.0

16.1

0.1

56.7

0.0

0.0

0.0

0.0

0.0

0.0

56.7

0.0

0.0

0.0

0.0

0.0

0.0

33.2