polymlp-00152 (Te-2024-06-05)

Energy distribution

../../../../_images/distribution2754.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred579.png

Equation of state

../../../../_images/polymlp_eos579.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep579.png

Phonon density of states

../../../../_images/polymlp_phonon_dos579.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.7089

-2.72736

icsd-104296-[Hg(LT)]

-2.68749

-2.68557

icsd-52501-[Te(mP4)]

-2.68681

-2.68652

icsd-236858-[O8]

-2.6868

-2.68652

icsd-97742-[Sb2Te3]

-2.68679

-2.68579

icsd-616526-[As]

-2.68678

-2.68588

icsd-656457-[Po(hR1)]

-2.68678

-2.68589

icsd-105489-[FeB]

-2.68677

-2.68654

icsd-653045-[Se(gamma)]

-2.68677

-2.68589

icsd-653719-[Bi]

-2.68677

-2.68638

icsd-109027-[Sr(HP)]

-2.68677

-2.68639

icsd-181082-[C(P1)]

-2.68677

-2.68639

icsd-43211-[Po(alpha)]

-2.68676

-2.68639

icsd-162242-[Ca(III)]

-2.68676

-2.68573

icsd-248500-[O2(mS4)]

-2.68675

-2.68587

icsd-162256-[Ga]

-2.68672

-2.68637

icsd-26482-[N2(cP8)]

-2.68672

-2.68637

icsd-108682-[Pr(hP6)]

-2.68668

-2.68575

icsd-31692-[Pu(mP16)]

-2.68665

-2.68693

icsd-57192-[Cs(tP8)]

-2.68662

-2.68631

icsd-42679-[Sb(mP4)]

-2.68651

-2.68563

icsd-652633-[Sm]

-2.63187

-2.65318

icsd-37090-[S6]

-2.62989

-2.70372

icsd-43539-[Ga(Cmcm)]

-2.61816

-2.618

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

-2.61716

-2.61781

icsd-26463-[S12]

-2.61553

-2.63193

icsd-173517-[Ge(HP)]

-2.61094

-2.67988

icsd-188336-[(Ca8)xCa2]

-2.61068

-2.61954

icsd-182732-[BN(P1)]

-2.60137

-2.62531

icsd-609832-[P(black)]

-2.59916

-2.59946

icsd-194468-[I2]

-2.59915

-2.59979

icsd-52412-[Sc]

-2.59895

-2.59924

icsd-28540-[H2]

-2.5987

-2.59835

icsd-161381-[K(HP)]

-2.59729

-2.59782

icsd-182587-[Nickeline-NiAs]

-2.59727

-2.59777

icsd-52916-[La]

-2.59726

-2.59779

icsd-31170-[C(P63mc)]

-2.59716

-2.59755

icsd-280872-[Ta(tP30)]

-2.59352

-2.60446

icsd-76041-[U(beta)]

-2.59127

-2.60917

icsd-189460-[MnP]

-2.58671

-2.60766

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

-2.58276

-2.59674

icsd-2091-[Se3S5]

-2.57377

-2.61124

icsd-88815-[Graphite(oS16)]

-2.57255

-2.58022

icsd-43251-[S8(Fddd)]

-2.56983

-2.57398

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

-2.56848

-2.56595

icsd-165132-[B28]

-2.56795

-2.59095

icsd-168172-[I(Immm)]

-2.56729

-2.56139

icsd-639810-[In]

-2.56725

-2.56141

icsd-109018-[Cs(HP)]

-2.56646

-2.5623

icsd-30606-[Se(beta)]

-2.56509

-2.58774

icsd-56897-[SmNiSb]

-2.54483

-2.54698

icsd-187431-[CaHg2]

-2.54475

-2.54695

icsd-189786-[Si(oS16)]

-2.53621

-2.54204

icsd-165725-[Co(tP28)]

-2.53606

-2.53421

icsd-653797-[Pu(mS34)]

-2.52517

-2.52994

icsd-189436-[B(tP50)]

-2.524

-2.52733

icsd-24892-[N2]

-2.51305

-2.51068

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

-2.51224

-2.51125

icsd-248474-[Pu(oF8)]

-2.51156

-2.51285

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

-2.51148

-2.51363

icsd-15535-[O2(hR2)]

-2.51146

-2.51121

icsd-245956-[Ge]

-2.51139

-2.51146

icsd-56503-[GaSb]

-2.51022

-2.51293

icsd-236662-[Sn]

-2.51022

-2.51293

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

-2.50866

-2.50802

icsd-653381-[U]

-2.50849

-2.50947

icsd-185973-[C3N2]

-2.50711

-2.50775

icsd-167204-[Ge(hP8)]

-2.49296

-2.49302

icsd-62747-[B(hR12)]

-2.49024

-2.49074

icsd-642937-[Mn(cP20)]

-2.48661

-2.48449

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

-2.46044

-2.46231

icsd-31829-[Graphite(3R)]

-2.45661

-2.45659

icsd-88820-[Si(HP)]

-2.44327

-2.44265

icsd-246446-[Bi(III)]

-2.41985

-2.41941

icsd-76156-[bcc-W]

-2.41985

-2.41941

icsd-43216-[Sn(tI2)]

-2.41984

-2.4194

icsd-648333-[Pa]

-2.41984

-2.4194

icsd-157920-[IrV]

-2.41982

-2.41937

icsd-109012-[Li(cI16)]

-2.41982

-2.41939

icsd-652876-[hcp-Mg]

-2.41978

-2.41979

icsd-193439-[Graphite(2H)]

-2.39748

-2.39696

icsd-245950-[Ge(cF136)]

-2.33719

-2.33675

icsd-52914-[ccp-Cu]

-2.31463

-2.31447

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

-2.31091

-2.30899

icsd-108326-[Cr3Si]

-2.26877

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.7032

3.1979

3.1979

3.1979

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.6335

7.1831

7.1831

7.1831

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

135.5135

3.1108

3.1108

14.0037

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

97.8562

4.3793

4.3793

5.8918

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.6201

4.2955

4.7602

3.2092

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.498

6.3781

6.3781

3.1588

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

97.8562

4.3793

4.3793

5.8918

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

109.1113

4.602

4.602

5.9491

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

91.3

22.1

22.1

0.0

0.0

0.0

22.1

91.3

22.1

0.0

0.0

0.0

22.1

22.1

91.3

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 [diamond]

1

2

3

4

5

6

12.7

23.6

23.6

0.0

0.0

0.0

23.6

12.7

23.6

0.0

0.0

0.0

23.6

23.6

12.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

88.9

20.7

76.0

0.0

0.0

0.0

20.7

32.7

20.7

0.0

0.0

0.0

76.0

20.7

88.9

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

43.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [As]

1

2

3

4

5

6

67.5

42.0

57.1

14.8

0.0

0.0

42.0

67.5

57.1

0.0

0.0

0.0

57.1

57.1

89.3

0.0

0.0

0.0

14.8

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

14.8

0.0

0.0

0.0

0.0

14.8

12.6
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

69.9

55.3

24.8

0.0

0.0

0.0

55.3

94.4

25.2

0.0

0.0

0.0

24.8

25.2

90.5

0.0

0.0

0.0

0.0

0.0

0.0

0.7

0.0

0.0

0.0

0.0

0.0

0.0

0.7

0.0

0.0

0.0

0.0

0.0

0.0

33.0
Elastic constants [Sn]

1

2

3

4

5

6

43.8

47.2

40.3

0.0

0.0

0.0

47.2

43.8

40.3

0.0

0.0

0.0

40.3

40.3

103.5

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 [Se(gamma)]

1

2

3

4

5

6

67.5

42.0

57.1

14.8

0.0

0.0

42.0

67.5

57.1

0.0

0.0

0.0

57.1

57.1

89.3

0.0

0.0

0.0

14.8

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

14.8

0.0

0.0

0.0

0.0

14.8

12.6
Elastic constants [Te3]

1

2

3

4

5

6

96.9

40.0

88.2

0.0

0.0

0.0

40.0

100.8

88.2

15.1

0.0

0.0

88.2

88.2

192.3

0.1

0.0

0.0

0.0

15.1

0.1

63.8

0.0

0.0

0.0

0.0

0.0

0.0

63.9

0.0

0.0

0.0

0.0

0.0

0.0

34.1