polymlp-00165 (Te-2024-06-05)

Energy distribution

../../../../_images/distribution2756.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred581.png

Equation of state

../../../../_images/polymlp_eos581.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep581.png

Phonon density of states

../../../../_images/polymlp_phonon_dos581.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.72291

-2.72736

icsd-109027-[Sr(HP)]

-2.68628

-2.68639

icsd-181082-[C(P1)]

-2.68628

-2.68639

icsd-43211-[Po(alpha)]

-2.68627

-2.68639

icsd-656457-[Po(hR1)]

-2.68627

-2.68589

icsd-616526-[As]

-2.68627

-2.68588

icsd-653045-[Se(gamma)]

-2.68627

-2.68589

icsd-162242-[Ca(III)]

-2.68627

-2.68573

icsd-105489-[FeB]

-2.68627

-2.68654

icsd-97742-[Sb2Te3]

-2.68627

-2.68579

icsd-653719-[Bi]

-2.68626

-2.68638

icsd-52501-[Te(mP4)]

-2.68626

-2.68652

icsd-236858-[O8]

-2.68626

-2.68652

icsd-248500-[O2(mS4)]

-2.68625

-2.68587

icsd-162256-[Ga]

-2.68623

-2.68637

icsd-26482-[N2(cP8)]

-2.68623

-2.68637

icsd-104296-[Hg(LT)]

-2.68622

-2.68557

icsd-31692-[Pu(mP16)]

-2.68616

-2.68693

icsd-57192-[Cs(tP8)]

-2.68615

-2.68631

icsd-108682-[Pr(hP6)]

-2.68614

-2.68575

icsd-42679-[Sb(mP4)]

-2.68606

-2.68563

icsd-173517-[Ge(HP)]

-2.67828

-2.67988

icsd-37090-[S6]

-2.67266

-2.70372

icsd-652633-[Sm]

-2.65628

-2.65318

icsd-26463-[S12]

-2.62955

-2.63193

icsd-182732-[BN(P1)]

-2.62128

-2.62531

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

-2.62036

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61813

-2.618

icsd-188336-[(Ca8)xCa2]

-2.61802

-2.61954

icsd-76041-[U(beta)]

-2.60489

-2.60917

icsd-2091-[Se3S5]

-2.60385

-2.61124

icsd-189460-[MnP]

-2.60286

-2.60766

icsd-280872-[Ta(tP30)]

-2.59932

-2.60446

icsd-52412-[Sc]

-2.59929

-2.59924

icsd-194468-[I2]

-2.59872

-2.59979

icsd-609832-[P(black)]

-2.59868

-2.59946

icsd-28540-[H2]

-2.59852

-2.59835

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

-2.59843

-2.59674

icsd-182587-[Nickeline-NiAs]

-2.59817

-2.59777

icsd-52916-[La]

-2.59815

-2.59779

icsd-161381-[K(HP)]

-2.5981

-2.59782

icsd-31170-[C(P63mc)]

-2.59803

-2.59755

icsd-165132-[B28]

-2.58701

-2.59095

icsd-30606-[Se(beta)]

-2.58418

-2.58774

icsd-88815-[Graphite(oS16)]

-2.57871

-2.58022

icsd-43251-[S8(Fddd)]

-2.57353

-2.57398

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

-2.56686

-2.56595

icsd-109018-[Cs(HP)]

-2.56675

-2.5623

icsd-168172-[I(Immm)]

-2.56636

-2.56139

icsd-639810-[In]

-2.56631

-2.56141

icsd-56897-[SmNiSb]

-2.54601

-2.54698

icsd-187431-[CaHg2]

-2.54596

-2.54695

icsd-189786-[Si(oS16)]

-2.54056

-2.54204

icsd-165725-[Co(tP28)]

-2.53311

-2.53421

icsd-653797-[Pu(mS34)]

-2.5292

-2.52994

icsd-189436-[B(tP50)]

-2.52725

-2.52733

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

-2.51322

-2.51363

icsd-248474-[Pu(oF8)]

-2.51254

-2.51285

icsd-56503-[GaSb]

-2.51241

-2.51293

icsd-236662-[Sn]

-2.51241

-2.51293

icsd-245956-[Ge]

-2.51184

-2.51146

icsd-15535-[O2(hR2)]

-2.51119

-2.51121

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

-2.51064

-2.51125

icsd-24892-[N2]

-2.50999

-2.51068

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

-2.50821

-2.50802

icsd-653381-[U]

-2.50798

-2.50947

icsd-185973-[C3N2]

-2.50689

-2.50775

icsd-167204-[Ge(hP8)]

-2.49309

-2.49302

icsd-62747-[B(hR12)]

-2.4912

-2.49074

icsd-642937-[Mn(cP20)]

-2.48548

-2.48449

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

-2.46165

-2.46231

icsd-31829-[Graphite(3R)]

-2.45635

-2.45659

icsd-88820-[Si(HP)]

-2.4427

-2.44265

icsd-76156-[bcc-W]

-2.41949

-2.41941

icsd-246446-[Bi(III)]

-2.41949

-2.41941

icsd-43216-[Sn(tI2)]

-2.41948

-2.4194

icsd-648333-[Pa]

-2.41948

-2.4194

icsd-109012-[Li(cI16)]

-2.41946

-2.41939

icsd-157920-[IrV]

-2.41945

-2.41937

icsd-652876-[hcp-Mg]

-2.41943

-2.41979

icsd-193439-[Graphite(2H)]

-2.39785

-2.39696

icsd-245950-[Ge(cF136)]

-2.33672

-2.33675

icsd-52914-[ccp-Cu]

-2.31462

-2.31447

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

-2.30958

-2.30899

icsd-108326-[Cr3Si]

-2.26079

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.729

3.1987

3.1987

3.1987

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.4389

7.1819

7.1819

7.1819

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.9961

3.1877

3.1877

12.5961

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.729

3.1987

3.1987

3.1987

90.0

90.0

90.0
Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4579

4.5237

4.5237

3.1987

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5019

6.3765

6.3765

3.1604

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4579

4.5236

4.5237

3.1987

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.729

3.1987

3.1987

3.1987

90.0

90.0

90.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

107.8579

4.5785

4.5785

5.9412

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

84.1

30.9

30.9

0.0

0.0

0.0

30.9

84.1

30.9

0.0

0.0

0.0

30.9

30.9

84.1

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5
Elastic constants [diamond]

1

2

3

4

5

6

18.5

28.8

28.8

0.0

0.0

0.0

28.8

18.5

28.8

0.0

0.0

0.0

28.8

28.8

18.5

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 [P(black)]

1

2

3

4

5

6

53.9

30.8

36.2

0.0

0.0

0.0

30.8

61.0

30.8

0.0

0.0

0.0

36.2

30.8

53.9

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

6.2
Elastic constants [As]

1

2

3

4

5

6

58.7

39.4

47.9

12.1

0.0

0.0

39.4

58.7

47.9

0.0

0.0

0.0

47.9

47.9

50.2

0.4

0.0

0.0

12.1

0.0

0.4

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

12.0

0.0

0.0

0.0

0.0

12.0

9.8
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

58.7

56.4

30.9

0.0

0.0

0.0

56.4

58.7

30.9

0.0

0.0

0.0

30.9

30.9

84.1

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

26.7
Elastic constants [Sn]

1

2

3

4

5

6

52.5

52.7

34.5

0.0

0.0

0.0

52.7

52.5

34.5

0.0

0.0

0.0

34.5

34.5

113.1

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 [Bi]

1

2

3

4

5

6

84.1

30.9

30.9

0.0

0.0

0.0

30.9

84.1

30.9

0.0

0.0

0.0

30.9

30.9

84.1

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5
Elastic constants [Se(gamma)]

1

2

3

4

5

6

58.7

39.4

47.9

12.1

0.0

0.0

39.4

58.7

47.9

0.0

0.0

0.0

47.9

47.9

50.2

0.4

0.0

0.0

12.1

0.0

0.4

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

12.0

0.0

0.0

0.0

0.0

12.0

9.8
Elastic constants [Te3]

1

2

3

4

5

6

101.4

41.8

70.3

0.0

0.0

0.0

41.8

101.2

70.3

24.2

0.0

0.0

70.3

70.3

159.1

0.1

0.0

0.0

0.0

24.2

0.1

67.1

0.0

0.0

0.0

0.0

0.0

0.0

67.1

0.0

0.0

0.0

0.0

0.0

0.0

30.8