polymlp-00107-hybrid-0003 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2760.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred585.png

Equation of state

../../../../_images/polymlp_eos585.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep585.png

Phonon density of states

../../../../_images/polymlp_phonon_dos585.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.71555

-2.72736

icsd-104296-[Hg(LT)]

-2.6866

-2.68557

icsd-52501-[Te(mP4)]

-2.68617

-2.68652

icsd-97742-[Sb2Te3]

-2.68616

-2.68579

icsd-236858-[O8]

-2.68616

-2.68652

icsd-616526-[As]

-2.68615

-2.68588

icsd-656457-[Po(hR1)]

-2.68615

-2.68589

icsd-105489-[FeB]

-2.68615

-2.68654

icsd-653045-[Se(gamma)]

-2.68615

-2.68589

icsd-653719-[Bi]

-2.68615

-2.68638

icsd-109027-[Sr(HP)]

-2.68615

-2.68639

icsd-181082-[C(P1)]

-2.68615

-2.68639

icsd-43211-[Po(alpha)]

-2.68614

-2.68639

icsd-162242-[Ca(III)]

-2.68614

-2.68573

icsd-248500-[O2(mS4)]

-2.68612

-2.68587

icsd-162256-[Ga]

-2.6861

-2.68637

icsd-26482-[N2(cP8)]

-2.6861

-2.68637

icsd-108682-[Pr(hP6)]

-2.68607

-2.68575

icsd-31692-[Pu(mP16)]

-2.68606

-2.68693

icsd-57192-[Cs(tP8)]

-2.68601

-2.68631

icsd-42679-[Sb(mP4)]

-2.68591

-2.68563

icsd-37090-[S6]

-2.6607

-2.70372

icsd-173517-[Ge(HP)]

-2.64631

-2.67988

icsd-652633-[Sm]

-2.64389

-2.65318

icsd-26463-[S12]

-2.62789

-2.63193

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

-2.61898

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61831

-2.618

icsd-188336-[(Ca8)xCa2]

-2.61766

-2.61954

icsd-182732-[BN(P1)]

-2.6131

-2.62531

icsd-609832-[P(black)]

-2.60036

-2.59946

icsd-194468-[I2]

-2.60035

-2.59979

icsd-76041-[U(beta)]

-2.6003

-2.60917

icsd-28540-[H2]

-2.59984

-2.59835

icsd-280872-[Ta(tP30)]

-2.59927

-2.60446

icsd-52412-[Sc]

-2.59903

-2.59924

icsd-182587-[Nickeline-NiAs]

-2.59831

-2.59777

icsd-52916-[La]

-2.59829

-2.59779

icsd-161381-[K(HP)]

-2.59823

-2.59782

icsd-31170-[C(P63mc)]

-2.59817

-2.59755

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

-2.59576

-2.59674

icsd-2091-[Se3S5]

-2.59305

-2.61124

icsd-189460-[MnP]

-2.5917

-2.60766

icsd-30606-[Se(beta)]

-2.57937

-2.58774

icsd-165132-[B28]

-2.57835

-2.59095

icsd-88815-[Graphite(oS16)]

-2.57652

-2.58022

icsd-43251-[S8(Fddd)]

-2.57245

-2.57398

icsd-109018-[Cs(HP)]

-2.5673

-2.5623

icsd-168172-[I(Immm)]

-2.5664

-2.56139

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

-2.56637

-2.56595

icsd-639810-[In]

-2.56636

-2.56141

icsd-56897-[SmNiSb]

-2.5454

-2.54698

icsd-187431-[CaHg2]

-2.54531

-2.54695

icsd-189786-[Si(oS16)]

-2.53845

-2.54204

icsd-165725-[Co(tP28)]

-2.52959

-2.53421

icsd-653797-[Pu(mS34)]

-2.52657

-2.52994

icsd-189436-[B(tP50)]

-2.52579

-2.52733

icsd-248474-[Pu(oF8)]

-2.51323

-2.51285

icsd-56503-[GaSb]

-2.5127

-2.51293

icsd-236662-[Sn]

-2.5127

-2.51293

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

-2.51178

-2.51363

icsd-24892-[N2]

-2.5113

-2.51068

icsd-15535-[O2(hR2)]

-2.51123

-2.51121

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

-2.51026

-2.51125

icsd-245956-[Ge]

-2.5097

-2.51146

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

-2.50827

-2.50802

icsd-653381-[U]

-2.50807

-2.50947

icsd-185973-[C3N2]

-2.50769

-2.50775

icsd-167204-[Ge(hP8)]

-2.49266

-2.49302

icsd-62747-[B(hR12)]

-2.49133

-2.49074

icsd-642937-[Mn(cP20)]

-2.48682

-2.48449

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

-2.46021

-2.46231

icsd-31829-[Graphite(3R)]

-2.45661

-2.45659

icsd-88820-[Si(HP)]

-2.44291

-2.44265

icsd-76156-[bcc-W]

-2.41973

-2.41941

icsd-246446-[Bi(III)]

-2.41972

-2.41941

icsd-43216-[Sn(tI2)]

-2.41972

-2.4194

icsd-648333-[Pa]

-2.41971

-2.4194

icsd-109012-[Li(cI16)]

-2.41969

-2.41939

icsd-157920-[IrV]

-2.41968

-2.41937

icsd-652876-[hcp-Mg]

-2.41966

-2.41979

icsd-193439-[Graphite(2H)]

-2.39734

-2.39696

icsd-245950-[Ge(cF136)]

-2.33695

-2.33675

icsd-52914-[ccp-Cu]

-2.31487

-2.31447

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

-2.30909

-2.30899

icsd-108326-[Cr3Si]

-2.26649

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.7051

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

370.5192

7.1824

7.1824

7.1824

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.9399

3.1296

3.1296

13.0625

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.6285

4.4126

4.4126

5.8491

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1037

4.2809

4.8012

3.2162

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5132

6.3784

6.3784

3.1589

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1037

4.2809

4.8012

3.2162

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.6285

4.4126

4.4126

5.8491

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

109.4872

4.6016

4.6016

5.9704

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

78.5

27.2

27.2

0.0

0.0

0.0

27.2

78.5

27.2

0.0

0.0

0.0

27.2

27.2

78.5

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 [diamond]

1

2

3

4

5

6

10.4

25.0

25.0

0.0

0.0

0.0

25.0

10.4

25.0

0.0

0.0

0.0

25.0

25.0

10.4

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

74.8

51.0

50.1

0.0

0.0

0.0

51.0

48.0

51.0

0.0

0.0

0.0

50.1

51.0

74.8

0.0

0.0

0.0

0.0

0.0

0.0

3.7

0.0

0.0

0.0

0.0

0.0

0.0

50.6

0.0

0.0

0.0

0.0

0.0

0.0

3.7
Elastic constants [As]

1

2

3

4

5

6

63.1

45.1

43.1

12.7

0.0

0.0

45.1

63.1

43.1

0.0

0.0

0.0

43.1

43.1

60.1

0.0

0.0

0.0

12.7

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

18.8

12.9

0.0

0.0

0.0

0.0

12.9

9.2
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

70.6

50.2

29.5

0.0

0.0

0.0

50.2

69.6

27.6

0.0

0.0

0.0

29.5

27.6

94.3

0.0

0.0

0.0

0.0

0.0

0.0

5.4

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

49.5

58.0

40.3

0.0

0.0

0.0

58.0

49.5

40.3

0.0

0.0

0.0

40.3

40.3

117.1

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

87.6

28.4

32.7

0.0

2.2

0.0

28.4

94.3

28.7

0.0

1.1

0.0

32.7

28.7

87.7

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

1.6

2.2

1.1

0.0

0.0

10.1

0.0

0.0

0.0

0.0

1.6

0.0

6.3
Elastic constants [Se(gamma)]

1

2

3

4

5

6

63.1

45.1

43.1

12.7

0.0

0.0

45.1

63.1

43.1

0.0

0.0

0.0

43.1

43.1

60.1

0.0

0.0

0.0

12.7

0.0

0.0

18.8

0.0

0.0

0.0

0.0

0.0

0.0

18.8

12.9

0.0

0.0

0.0

0.0

12.9

9.2
Elastic constants [Te3]

1

2

3

4

5

6

87.4

31.0

64.6

0.0

0.0

0.0

31.0

88.6

64.6

21.6

0.0

0.0

64.6

64.6

154.0

0.0

0.0

0.0

0.0

21.6

0.0

61.1

0.0

0.0

0.0

0.0

0.0

0.0

61.1

0.0

0.0

0.0

0.0

0.0

0.0

30.1