polymlp-00136-hybrid-0004 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2764.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred589.png

Equation of state

../../../../_images/polymlp_eos589.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep589.png

Phonon density of states

../../../../_images/polymlp_phonon_dos589.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.72053

-2.72736

icsd-104296-[Hg(LT)]

-2.68611

-2.68557

icsd-109027-[Sr(HP)]

-2.68607

-2.68639

icsd-181082-[C(P1)]

-2.68607

-2.68639

icsd-616526-[As]

-2.68607

-2.68588

icsd-656457-[Po(hR1)]

-2.68607

-2.68589

icsd-653045-[Se(gamma)]

-2.68607

-2.68589

icsd-43211-[Po(alpha)]

-2.68607

-2.68639

icsd-97742-[Sb2Te3]

-2.68607

-2.68579

icsd-105489-[FeB]

-2.68606

-2.68654

icsd-162242-[Ca(III)]

-2.68606

-2.68573

icsd-52501-[Te(mP4)]

-2.68606

-2.68652

icsd-653719-[Bi]

-2.68606

-2.68638

icsd-236858-[O8]

-2.68606

-2.68652

icsd-248500-[O2(mS4)]

-2.68604

-2.68587

icsd-162256-[Ga]

-2.68603

-2.68637

icsd-26482-[N2(cP8)]

-2.68603

-2.68637

icsd-31692-[Pu(mP16)]

-2.68599

-2.68693

icsd-108682-[Pr(hP6)]

-2.68596

-2.68575

icsd-57192-[Cs(tP8)]

-2.68595

-2.68631

icsd-42679-[Sb(mP4)]

-2.68586

-2.68563

icsd-37090-[S6]

-2.67761

-2.70372

icsd-173517-[Ge(HP)]

-2.66625

-2.67988

icsd-652633-[Sm]

-2.65348

-2.65318

icsd-26463-[S12]

-2.6292

-2.63193

icsd-182732-[BN(P1)]

-2.62232

-2.62531

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

-2.6196

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61829

-2.618

icsd-188336-[(Ca8)xCa2]

-2.61748

-2.61954

icsd-76041-[U(beta)]

-2.6044

-2.60917

icsd-2091-[Se3S5]

-2.60124

-2.61124

icsd-280872-[Ta(tP30)]

-2.60063

-2.60446

icsd-52412-[Sc]

-2.59925

-2.59924

icsd-194468-[I2]

-2.59887

-2.59979

icsd-609832-[P(black)]

-2.59887

-2.59946

icsd-28540-[H2]

-2.59849

-2.59835

icsd-182587-[Nickeline-NiAs]

-2.59808

-2.59777

icsd-52916-[La]

-2.59807

-2.59779

icsd-161381-[K(HP)]

-2.59804

-2.59782

icsd-31170-[C(P63mc)]

-2.59794

-2.59755

icsd-189460-[MnP]

-2.59722

-2.60766

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

-2.59655

-2.59674

icsd-165132-[B28]

-2.58458

-2.59095

icsd-30606-[Se(beta)]

-2.58306

-2.58774

icsd-88815-[Graphite(oS16)]

-2.57774

-2.58022

icsd-43251-[S8(Fddd)]

-2.57325

-2.57398

icsd-109018-[Cs(HP)]

-2.56689

-2.5623

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

-2.56674

-2.56595

icsd-168172-[I(Immm)]

-2.56624

-2.56139

icsd-639810-[In]

-2.56621

-2.56141

icsd-56897-[SmNiSb]

-2.54558

-2.54698

icsd-187431-[CaHg2]

-2.54553

-2.54695

icsd-189786-[Si(oS16)]

-2.54015

-2.54204

icsd-165725-[Co(tP28)]

-2.53322

-2.53421

icsd-653797-[Pu(mS34)]

-2.52811

-2.52994

icsd-189436-[B(tP50)]

-2.52701

-2.52733

icsd-56503-[GaSb]

-2.51239

-2.51293

icsd-236662-[Sn]

-2.51239

-2.51293

icsd-248474-[Pu(oF8)]

-2.51238

-2.51285

icsd-245956-[Ge]

-2.51188

-2.51146

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

-2.51178

-2.51363

icsd-24892-[N2]

-2.51111

-2.51068

icsd-15535-[O2(hR2)]

-2.51108

-2.51121

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

-2.51074

-2.51125

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

-2.50812

-2.50802

icsd-653381-[U]

-2.50789

-2.50947

icsd-185973-[C3N2]

-2.50689

-2.50775

icsd-167204-[Ge(hP8)]

-2.49262

-2.49302

icsd-62747-[B(hR12)]

-2.49114

-2.49074

icsd-642937-[Mn(cP20)]

-2.48529

-2.48449

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

-2.46167

-2.46231

icsd-31829-[Graphite(3R)]

-2.45647

-2.45659

icsd-88820-[Si(HP)]

-2.44292

-2.44265

icsd-246446-[Bi(III)]

-2.41964

-2.41941

icsd-76156-[bcc-W]

-2.41964

-2.41941

icsd-43216-[Sn(tI2)]

-2.41963

-2.4194

icsd-648333-[Pa]

-2.41963

-2.4194

icsd-109012-[Li(cI16)]

-2.41961

-2.41939

icsd-157920-[IrV]

-2.4196

-2.41937

icsd-652876-[hcp-Mg]

-2.41958

-2.41979

icsd-193439-[Graphite(2H)]

-2.398

-2.39696

icsd-245950-[Ge(cF136)]

-2.33667

-2.33675

icsd-52914-[ccp-Cu]

-2.31468

-2.31447

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

-2.30914

-2.30899

icsd-108326-[Cr3Si]

-2.26086

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.7223

3.1985

3.1985

3.1985

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.8016

7.1842

7.1842

7.1842

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.7164

3.1758

3.1758

12.6629

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.4525

4.465

4.465

5.7025

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.9033

4.3232

4.7384

3.2171

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5172

6.3774

6.3774

3.1599

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4445

4.5233

4.5235

3.1985

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.4525

4.465

4.465

5.7025

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.2138

4.5805

4.5805

5.9555

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

86.1

30.0

30.0

0.0

0.0

0.0

30.0

86.1

30.0

0.0

0.0

0.0

30.0

30.0

86.1

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

15.2

27.1

27.1

0.0

0.0

0.0

27.1

15.2

27.1

0.0

0.0

0.0

27.1

27.1

15.2

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 [P(black)]

1

2

3

4

5

6

45.5

41.9

34.9

0.0

0.0

0.0

41.9

73.3

41.9

0.0

0.0

0.0

34.9

41.9

45.5

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

6.8
Elastic constants [As]

1

2

3

4

5

6

61.8

46.1

45.0

13.2

0.0

0.0

46.1

61.8

45.0

0.0

0.0

0.0

45.0

45.0

52.9

0.1

0.0

0.0

13.2

0.0

0.1

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.3

13.5

0.0

0.0

0.0

0.0

13.5

7.8
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

66.2

58.6

32.4

0.0

0.0

0.0

58.6

69.7

20.4

0.0

0.0

0.0

32.4

20.4

92.5

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

26.7
Elastic constants [Sn]

1

2

3

4

5

6

53.5

56.6

35.5

0.0

0.0

0.0

56.6

53.5

35.5

0.0

0.0

0.0

35.5

35.5

108.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

86.1

30.0

30.0

0.0

0.0

0.0

30.0

86.1

30.0

0.0

0.0

0.0

30.0

30.0

86.1

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 [Se(gamma)]

1

2

3

4

5

6

61.8

46.1

45.0

13.2

0.0

0.0

46.1

61.8

45.0

0.0

0.0

0.0

45.0

45.0

52.9

0.1

0.0

0.0

13.2

0.0

0.1

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.3

13.5

0.0

0.0

0.0

0.0

13.5

7.8
Elastic constants [Te3]

1

2

3

4

5

6

94.6

33.0

67.7

0.0

0.0

0.0

33.0

94.4

67.7

19.7

0.0

0.0

67.7

67.7

153.9

0.0

0.0

0.0

0.0

19.7

0.0

61.5

0.0

0.0

0.0

0.0

0.0

0.0

61.5

0.0

0.0

0.0

0.0

0.0

0.0

31.8