polymlp-00165-hybrid-0004 (Te-2024-06-11-hybrid)

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]	-2.72316	-2.72736
icsd-109027-[Sr(HP)]	-2.68614	-2.68639
icsd-181082-[C(P1)]	-2.68614	-2.68639
icsd-43211-[Po(alpha)]	-2.68614	-2.68639
icsd-653045-[Se(gamma)]	-2.68614	-2.68589
icsd-656457-[Po(hR1)]	-2.68614	-2.68589
icsd-616526-[As]	-2.68614	-2.68588
icsd-162242-[Ca(III)]	-2.68614	-2.68573
icsd-105489-[FeB]	-2.68613	-2.68654
icsd-653719-[Bi]	-2.68613	-2.68638
icsd-97742-[Sb2Te3]	-2.68613	-2.68579
icsd-52501-[Te(mP4)]	-2.68612	-2.68652
icsd-236858-[O8]	-2.68612	-2.68652
icsd-248500-[O2(mS4)]	-2.68611	-2.68587
icsd-162256-[Ga]	-2.68611	-2.68637
icsd-26482-[N2(cP8)]	-2.6861	-2.68637
icsd-31692-[Pu(mP16)]	-2.68605	-2.68693
icsd-57192-[Cs(tP8)]	-2.68603	-2.68631
icsd-108682-[Pr(hP6)]	-2.68602	-2.68575
icsd-104296-[Hg(LT)]	-2.68601	-2.68557
icsd-42679-[Sb(mP4)]	-2.68595	-2.68563
icsd-37090-[S6]	-2.68303	-2.70372
icsd-173517-[Ge(HP)]	-2.67778	-2.67988
icsd-652633-[Sm]	-2.6538	-2.65318
icsd-26463-[S12]	-2.63008	-2.63193
icsd-182732-[BN(P1)]	-2.62127	-2.62531
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.62032	-2.61781
icsd-188336-[(Ca8)xCa2]	-2.61828	-2.61954
icsd-43539-[Ga(Cmcm)]	-2.61808	-2.618
icsd-76041-[U(beta)]	-2.60582	-2.60917
icsd-2091-[Se3S5]	-2.60465	-2.61124
icsd-189460-[MnP]	-2.60286	-2.60766
icsd-280872-[Ta(tP30)]	-2.60066	-2.60446
icsd-52412-[Sc]	-2.59922	-2.59924
icsd-194468-[I2]	-2.59892	-2.59979
icsd-609832-[P(black)]	-2.59888	-2.59946
icsd-28540-[H2]	-2.59872	-2.59835
icsd-182587-[Nickeline-NiAs]	-2.59822	-2.59777
icsd-52916-[La]	-2.59819	-2.59779
icsd-161381-[K(HP)]	-2.59815	-2.59782
icsd-182760-[C(C2/m)]	-2.59811	-2.59674
icsd-31170-[C(P63mc)]	-2.59808	-2.59755
icsd-165132-[B28]	-2.58743	-2.59095
icsd-30606-[Se(beta)]	-2.58484	-2.58774
icsd-88815-[Graphite(oS16)]	-2.57877	-2.58022
icsd-43251-[S8(Fddd)]	-2.57349	-2.57398
icsd-109028-[Bi(I4/mcm)]	-2.56678	-2.56595
icsd-109018-[Cs(HP)]	-2.56676	-2.5623
icsd-168172-[I(Immm)]	-2.56641	-2.56139
icsd-639810-[In]	-2.56636	-2.56141
icsd-56897-[SmNiSb]	-2.54604	-2.54698
icsd-187431-[CaHg2]	-2.546	-2.54695
icsd-189786-[Si(oS16)]	-2.54089	-2.54204
icsd-165725-[Co(tP28)]	-2.53306	-2.53421
icsd-653797-[Pu(mS34)]	-2.52911	-2.52994
icsd-189436-[B(tP50)]	-2.52719	-2.52733
icsd-30101-[Wurtzite-ZnS(2H)]	-2.51275	-2.51363
icsd-248474-[Pu(oF8)]	-2.51248	-2.51285
icsd-56503-[GaSb]	-2.51245	-2.51293
icsd-236662-[Sn]	-2.51245	-2.51293
icsd-245956-[Ge]	-2.51176	-2.51146
icsd-15535-[O2(hR2)]	-2.51118	-2.51121
icsd-76166-[U(beta)-CrFe]	-2.51055	-2.51125
icsd-24892-[N2]	-2.50993	-2.51068
icsd-109035-[Ca.15Sn.85]	-2.50831	-2.50802
icsd-653381-[U]	-2.50807	-2.50947
icsd-185973-[C3N2]	-2.50703	-2.50775
icsd-167204-[Ge(hP8)]	-2.49313	-2.49302
icsd-62747-[B(hR12)]	-2.49112	-2.49074
icsd-642937-[Mn(cP20)]	-2.48517	-2.48449
icsd-181908-[Si(I4/mmm)]	-2.46177	-2.46231
icsd-31829-[Graphite(3R)]	-2.45628	-2.45659
icsd-88820-[Si(HP)]	-2.44276	-2.44265
icsd-76156-[bcc-W]	-2.41955	-2.41941
icsd-246446-[Bi(III)]	-2.41955	-2.41941
icsd-43216-[Sn(tI2)]	-2.41955	-2.4194
icsd-648333-[Pa]	-2.41955	-2.4194
icsd-109012-[Li(cI16)]	-2.41952	-2.41939
icsd-157920-[IrV]	-2.41951	-2.41937
icsd-652876-[hcp-Mg]	-2.41949	-2.41979
icsd-193439-[Graphite(2H)]	-2.39801	-2.39696
icsd-245950-[Ge(cF136)]	-2.3367	-2.33675
icsd-52914-[ccp-Cu]	-2.3147	-2.31447
icsd-41979-[Diamond-C(cF8)]	-2.30933	-2.30899
icsd-108326-[Cr3Si]	-2.25972	-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.7308	3.1988	3.1988	3.1988	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
370.5507	7.1826	7.1826	7.1826	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1032	3.1881	3.1881	12.6037	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
98.1923	4.5238	4.5238	5.5405	90.0	90.0	120.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.7307	3.1988	3.1988	3.1988	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.5081	6.377	6.377	3.1601	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
65.4615	4.5237	4.5238	3.1988	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.7308	3.1988	3.1988	3.1988	90.0	90.0	90.0

Lattice constants [Te3] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
108.0015	4.5822	4.5822	5.9396	90.0	90.0	120.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
84.4	31.4	31.4	0.0	0.0	0.0
31.4	84.4	31.4	0.0	0.0	0.0
31.4	31.4	84.4	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.4

Elastic constants [diamond]

1	2	3	4	5	6
17.8	29.3	29.3	0.0	0.0	0.0
29.3	17.8	29.3	0.0	0.0	0.0
29.3	29.3	17.8	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
51.8	31.0	35.6	0.0	0.0	0.0
31.0	54.3	31.0	0.0	0.0	0.0
35.6	31.0	51.8	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	23.6	0.0
0.0	0.0	0.0	0.0	0.0	8.7

Elastic constants [As]

1	2	3	4	5	6
59.9	39.5	47.7	11.6	0.0	0.0
39.5	59.9	47.7	0.0	0.0	0.0
47.7	47.7	51.8	0.5	0.0	0.0
11.6	0.0	0.5	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	11.5
0.0	0.0	0.0	0.0	11.5	10.5

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
59.9	55.8	31.4	0.0	0.0	0.0
55.8	59.9	31.4	0.0	0.0	0.0
31.4	31.4	84.4	0.0	0.0	0.0
0.0	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	26.2

Elastic constants [Sn]

1	2	3	4	5	6
54.7	51.9	34.0	0.0	0.0	0.0
51.9	54.7	34.0	0.0	0.0	0.0
34.0	34.0	107.7	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 [Bi]

1	2	3	4	5	6
84.4	31.4	31.4	0.0	0.0	0.0
31.4	84.4	31.4	0.0	0.0	0.0
31.4	31.4	84.4	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.4

Elastic constants [Se(gamma)]

1	2	3	4	5	6
59.9	39.5	47.7	11.6	0.0	0.0
39.5	59.9	47.7	0.0	0.0	0.0
47.7	47.7	51.8	0.5	0.0	0.0
11.6	0.0	0.5	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	11.5
0.0	0.0	0.0	0.0	11.5	10.5

Elastic constants [Te3]

1	2	3	4	5	6
97.3	39.1	68.7	0.0	0.0	0.0
39.1	97.1	68.7	23.8	0.0	0.0
68.7	68.7	156.5	0.0	0.0	0.0
0.0	23.8	0.0	63.2	0.0	0.0
0.0	0.0	0.0	0.0	63.1	0.0
0.0	0.0	0.0	0.0	0.0	30.0