polymlp-00136 (Te-2024-06-05)

Energy distribution

../../../../_images/distribution2753.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred578.png

Equation of state

../../../../_images/polymlp_eos578.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep578.png

Phonon density of states

../../../../_images/polymlp_phonon_dos578.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.71891

-2.72736

icsd-104296-[Hg(LT)]

-2.68657

-2.68557

icsd-52501-[Te(mP4)]

-2.68634

-2.68652

icsd-97742-[Sb2Te3]

-2.68634

-2.68579

icsd-616526-[As]

-2.68634

-2.68588

icsd-656457-[Po(hR1)]

-2.68634

-2.68589

icsd-236858-[O8]

-2.68633

-2.68652

icsd-109027-[Sr(HP)]

-2.68633

-2.68639

icsd-181082-[C(P1)]

-2.68633

-2.68639

icsd-653045-[Se(gamma)]

-2.68633

-2.68589

icsd-105489-[FeB]

-2.68633

-2.68654

icsd-43211-[Po(alpha)]

-2.68633

-2.68639

icsd-653719-[Bi]

-2.68633

-2.68638

icsd-162242-[Ca(III)]

-2.68633

-2.68573

icsd-248500-[O2(mS4)]

-2.68631

-2.68587

icsd-162256-[Ga]

-2.68629

-2.68637

icsd-26482-[N2(cP8)]

-2.68629

-2.68637

icsd-31692-[Pu(mP16)]

-2.68623

-2.68693

icsd-108682-[Pr(hP6)]

-2.68622

-2.68575

icsd-57192-[Cs(tP8)]

-2.68621

-2.68631

icsd-42679-[Sb(mP4)]

-2.68611

-2.68563

icsd-37090-[S6]

-2.665

-2.70372

icsd-173517-[Ge(HP)]

-2.66361

-2.67988

icsd-652633-[Sm]

-2.65342

-2.65318

icsd-26463-[S12]

-2.62843

-2.63193

icsd-182732-[BN(P1)]

-2.62364

-2.62531

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

-2.61944

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61837

-2.618

icsd-188336-[(Ca8)xCa2]

-2.61785

-2.61954

icsd-76041-[U(beta)]

-2.60349

-2.60917

icsd-2091-[Se3S5]

-2.59945

-2.61124

icsd-52412-[Sc]

-2.59941

-2.59924

icsd-194468-[I2]

-2.59911

-2.59979

icsd-609832-[P(black)]

-2.5991

-2.59946

icsd-280872-[Ta(tP30)]

-2.599

-2.60446

icsd-28540-[H2]

-2.59872

-2.59835

icsd-182587-[Nickeline-NiAs]

-2.5981

-2.59777

icsd-52916-[La]

-2.59809

-2.59779

icsd-161381-[K(HP)]

-2.59808

-2.59782

icsd-31170-[C(P63mc)]

-2.59797

-2.59755

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

-2.59667

-2.59674

icsd-189460-[MnP]

-2.59667

-2.60766

icsd-165132-[B28]

-2.58285

-2.59095

icsd-30606-[Se(beta)]

-2.58176

-2.58774

icsd-88815-[Graphite(oS16)]

-2.57696

-2.58022

icsd-43251-[S8(Fddd)]

-2.57319

-2.57398

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

-2.56708

-2.56595

icsd-109018-[Cs(HP)]

-2.5668

-2.5623

icsd-168172-[I(Immm)]

-2.56631

-2.56139

icsd-639810-[In]

-2.56629

-2.56141

icsd-56897-[SmNiSb]

-2.54539

-2.54698

icsd-187431-[CaHg2]

-2.54534

-2.54695

icsd-189786-[Si(oS16)]

-2.53987

-2.54204

icsd-165725-[Co(tP28)]

-2.53324

-2.53421

icsd-653797-[Pu(mS34)]

-2.52771

-2.52994

icsd-189436-[B(tP50)]

-2.52701

-2.52733

icsd-56503-[GaSb]

-2.5121

-2.51293

icsd-236662-[Sn]

-2.5121

-2.51293

icsd-248474-[Pu(oF8)]

-2.51207

-2.51285

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

-2.51188

-2.51363

icsd-245956-[Ge]

-2.51125

-2.51146

icsd-15535-[O2(hR2)]

-2.51117

-2.51121

icsd-24892-[N2]

-2.51116

-2.51068

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

-2.51009

-2.51125

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

-2.50791

-2.50802

icsd-653381-[U]

-2.50769

-2.50947

icsd-185973-[C3N2]

-2.50692

-2.50775

icsd-167204-[Ge(hP8)]

-2.4925

-2.49302

icsd-62747-[B(hR12)]

-2.49124

-2.49074

icsd-642937-[Mn(cP20)]

-2.48593

-2.48449

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

-2.46161

-2.46231

icsd-31829-[Graphite(3R)]

-2.4566

-2.45659

icsd-88820-[Si(HP)]

-2.44295

-2.44265

icsd-246446-[Bi(III)]

-2.41952

-2.41941

icsd-76156-[bcc-W]

-2.41952

-2.41941

icsd-43216-[Sn(tI2)]

-2.41951

-2.4194

icsd-648333-[Pa]

-2.41951

-2.4194

icsd-109012-[Li(cI16)]

-2.41948

-2.41939

icsd-157920-[IrV]

-2.41947

-2.41937

icsd-652876-[hcp-Mg]

-2.41946

-2.41979

icsd-193439-[Graphite(2H)]

-2.39765

-2.39696

icsd-245950-[Ge(cF136)]

-2.3368

-2.33675

icsd-52914-[ccp-Cu]

-2.31455

-2.31447

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

-2.3092

-2.30899

icsd-108326-[Cr3Si]

-2.26218

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.7154

3.1983

3.1983

3.1983

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.7366

7.1838

7.1838

7.1838

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.7657

3.1762

3.1762

12.6647

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.4773

4.4392

4.4392

5.7704

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8483

4.2998

4.753

3.222

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5027

6.3767

6.3767

3.1602

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.4773

4.4392

4.4392

5.7704

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.5526

4.5863

4.5863

5.9592

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

85.0

29.3

29.3

0.0

0.0

0.0

29.3

85.0

29.3

0.0

0.0

0.0

29.3

29.3

85.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

13.1

25.2

25.2

0.0

0.0

0.0

25.2

13.1

25.2

0.0

0.0

0.0

25.2

25.2

13.1

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 [P(black)]

1

2

3

4

5

6

48.2

45.3

38.2

0.0

0.0

0.0

45.3

80.4

45.3

0.0

0.0

0.0

38.2

45.3

48.2

0.0

0.0

0.0

0.0

0.0

0.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

4.7
Elastic constants [As]

1

2

3

4

5

6

61.1

48.0

46.7

13.0

0.0

0.0

48.0

61.1

46.7

0.0

0.0

0.0

46.7

46.7

57.9

0.1

0.0

0.0

13.0

0.0

0.1

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

13.2

0.0

0.0

0.0

0.0

13.2

6.5
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

64.0

55.9

33.6

0.0

0.0

0.0

55.9

79.2

24.9

0.0

0.0

0.0

33.6

24.9

101.9

0.0

0.0

0.0

0.0

0.0

0.0

4.9

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

26.1
Elastic constants [Sn]

1

2

3

4

5

6

48.2

57.7

37.2

0.0

0.0

0.0

57.7

48.2

37.2

0.0

0.0

0.0

37.2

37.2

113.4

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 [Se(gamma)]

1

2

3

4

5

6

61.1

48.0

46.7

13.0

0.0

0.0

48.0

61.1

46.7

0.0

0.0

0.0

46.7

46.7

57.9

0.1

0.0

0.0

13.0

0.0

0.1

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

13.2

0.0

0.0

0.0

0.0

13.2

6.5
Elastic constants [Te3]

1

2

3

4

5

6

99.6

33.8

69.5

0.0

0.0

0.0

33.8

99.4

69.5

19.6

0.0

0.0

69.5

69.5

151.2

0.0

0.0

0.0

0.0

19.6

0.0

61.9

0.0

0.0

0.0

0.0

0.0

0.0

61.9

0.0

0.0

0.0

0.0

0.0

0.0

33.7