polymlp-00253 (Te-2024-06-05)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-653048-[Te3]	-2.72606	-2.72736
icsd-37090-[S6]	-2.6881	-2.70372
icsd-43211-[Po(alpha)]	-2.68624	-2.68639
icsd-181082-[C(P1)]	-2.68624	-2.68639
icsd-109027-[Sr(HP)]	-2.68624	-2.68639
icsd-162242-[Ca(III)]	-2.68624	-2.68573
icsd-653045-[Se(gamma)]	-2.68624	-2.68589
icsd-656457-[Po(hR1)]	-2.68624	-2.68589
icsd-616526-[As]	-2.68624	-2.68588
icsd-105489-[FeB]	-2.68623	-2.68654
icsd-653719-[Bi]	-2.68622	-2.68638
icsd-97742-[Sb2Te3]	-2.68622	-2.68579
icsd-248500-[O2(mS4)]	-2.68622	-2.68587
icsd-162256-[Ga]	-2.68621	-2.68637
icsd-26482-[N2(cP8)]	-2.68621	-2.68637
icsd-236858-[O8]	-2.6862	-2.68652
icsd-52501-[Te(mP4)]	-2.6862	-2.68652
icsd-57192-[Cs(tP8)]	-2.68616	-2.68631
icsd-31692-[Pu(mP16)]	-2.68612	-2.68693
icsd-108682-[Pr(hP6)]	-2.6861	-2.68575
icsd-42679-[Sb(mP4)]	-2.68609	-2.68563
icsd-104296-[Hg(LT)]	-2.68599	-2.68557
icsd-173517-[Ge(HP)]	-2.67951	-2.67988
icsd-652633-[Sm]	-2.65277	-2.65318
icsd-26463-[S12]	-2.63108	-2.63193
icsd-182732-[BN(P1)]	-2.62445	-2.62531
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.62046	-2.61781
icsd-188336-[(Ca8)xCa2]	-2.61892	-2.61954
icsd-43539-[Ga(Cmcm)]	-2.61803	-2.618
icsd-76041-[U(beta)]	-2.6071	-2.60917
icsd-2091-[Se3S5]	-2.60688	-2.61124
icsd-280872-[Ta(tP30)]	-2.60312	-2.60446
icsd-189460-[MnP]	-2.60244	-2.60766
icsd-52412-[Sc]	-2.59939	-2.59924
icsd-194468-[I2]	-2.59855	-2.59979
icsd-609832-[P(black)]	-2.59849	-2.59946
icsd-28540-[H2]	-2.59842	-2.59835
icsd-182587-[Nickeline-NiAs]	-2.59811	-2.59777
icsd-52916-[La]	-2.59807	-2.59779
icsd-182760-[C(C2/m)]	-2.59802	-2.59674
icsd-161381-[K(HP)]	-2.59797	-2.59782
icsd-31170-[C(P63mc)]	-2.59795	-2.59755
icsd-165132-[B28]	-2.58987	-2.59095
icsd-30606-[Se(beta)]	-2.58634	-2.58774
icsd-88815-[Graphite(oS16)]	-2.57939	-2.58022
icsd-43251-[S8(Fddd)]	-2.57374	-2.57398
icsd-109018-[Cs(HP)]	-2.56679	-2.5623
icsd-109028-[Bi(I4/mcm)]	-2.56651	-2.56595
icsd-168172-[I(Immm)]	-2.56627	-2.56139
icsd-639810-[In]	-2.56622	-2.56141
icsd-56897-[SmNiSb]	-2.54607	-2.54698
icsd-187431-[CaHg2]	-2.54601	-2.54695
icsd-189786-[Si(oS16)]	-2.54173	-2.54204
icsd-165725-[Co(tP28)]	-2.53339	-2.53421
icsd-653797-[Pu(mS34)]	-2.52854	-2.52994
icsd-189436-[B(tP50)]	-2.52741	-2.52733
icsd-56503-[GaSb]	-2.51254	-2.51293
icsd-236662-[Sn]	-2.51254	-2.51293
icsd-30101-[Wurtzite-ZnS(2H)]	-2.51253	-2.51363
icsd-248474-[Pu(oF8)]	-2.51225	-2.51285
icsd-245956-[Ge]	-2.5112	-2.51146
icsd-15535-[O2(hR2)]	-2.51111	-2.51121
icsd-76166-[U(beta)-CrFe]	-2.5109	-2.51125
icsd-24892-[N2]	-2.51089	-2.51068
icsd-109035-[Ca.15Sn.85]	-2.50827	-2.50802
icsd-653381-[U]	-2.50805	-2.50947
icsd-185973-[C3N2]	-2.50687	-2.50775
icsd-167204-[Ge(hP8)]	-2.4929	-2.49302
icsd-62747-[B(hR12)]	-2.49103	-2.49074
icsd-642937-[Mn(cP20)]	-2.48469	-2.48449
icsd-181908-[Si(I4/mmm)]	-2.46221	-2.46231
icsd-31829-[Graphite(3R)]	-2.45627	-2.45659
icsd-88820-[Si(HP)]	-2.44267	-2.44265
icsd-246446-[Bi(III)]	-2.4195	-2.41941
icsd-76156-[bcc-W]	-2.4195	-2.41941
icsd-43216-[Sn(tI2)]	-2.41949	-2.4194
icsd-648333-[Pa]	-2.41949	-2.4194
icsd-109012-[Li(cI16)]	-2.41946	-2.41939
icsd-157920-[IrV]	-2.41946	-2.41937
icsd-652876-[hcp-Mg]	-2.41944	-2.41979
icsd-193439-[Graphite(2H)]	-2.39801	-2.39696
icsd-245950-[Ge(cF136)]	-2.33668	-2.33675
icsd-52914-[ccp-Cu]	-2.31462	-2.31447
icsd-41979-[Diamond-C(cF8)]	-2.30921	-2.30899
icsd-108326-[Cr3Si]	-2.25928	-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.7476	3.1993	3.1993	3.1993	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
370.2548	7.1807	7.1807	7.1807	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.3888	3.192	3.192	12.601	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
98.2429	4.5246	4.5246	5.5414	90.0	90.0	120.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.7476	3.1993	3.1993	3.1993	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.5212	6.378	6.378	3.1594	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
65.4953	4.5245	4.5246	3.1993	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.7476	3.1993	3.1993	3.1993	90.0	90.0	90.0

Lattice constants [Te3] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
107.9736	4.5596	4.5596	5.9969	90.0	90.0	120.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
80.3	28.8	28.8	0.0	0.0	0.0
28.8	80.3	28.8	0.0	0.0	0.0
28.8	28.8	80.3	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [diamond]

1	2	3	4	5	6
18.4	30.9	30.9	0.0	0.0	0.0
30.9	18.4	30.9	0.0	0.0	0.0
30.9	30.9	18.4	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
53.1	31.2	45.0	0.0	0.0	0.0
31.2	51.2	31.2	0.0	0.0	0.0
45.0	31.2	53.1	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	7.3

Elastic constants [As]

1	2	3	4	5	6
59.5	35.8	42.7	9.9	0.0	0.0
35.8	59.5	42.7	0.0	0.0	0.0
42.7	42.7	52.6	0.0	0.0	0.0
9.9	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.4	10.9
0.0	0.0	0.0	0.0	10.9	12.4

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
59.5	49.6	28.8	0.0	0.0	0.0
49.6	59.5	28.8	0.0	0.0	0.0
28.8	28.8	80.3	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
0.0	0.0	0.0	0.0	0.0	30.3

Elastic constants [Sn]

1	2	3	4	5	6
49.1	50.6	34.6	0.0	0.0	0.0
50.6	49.1	34.6	0.0	0.0	0.0
34.6	34.6	105.3	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	0.7

Elastic constants [Bi]

1	2	3	4	5	6
80.3	28.8	28.8	0.0	0.0	0.0
28.8	80.3	28.8	0.0	0.0	0.0
28.8	28.8	80.3	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [Se(gamma)]

1	2	3	4	5	6
59.5	35.8	42.7	9.9	0.0	0.0
35.8	59.5	42.7	0.0	0.0	0.0
42.7	42.7	52.6	0.0	0.0	0.0
9.9	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.4	10.9
0.0	0.0	0.0	0.0	10.9	12.4

Elastic constants [Te3]

1	2	3	4	5	6
79.1	14.5	32.9	0.0	0.0	0.0
14.5	79.1	32.9	19.0	0.0	0.0
32.9	32.9	149.5	0.3	0.0	0.0
0.0	19.0	0.3	60.2	0.0	0.0
0.0	0.0	0.0	0.0	60.1	0.0
0.0	0.0	0.0	0.0	0.0	32.1