polymlp-00035 (Hg-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-652876-[hcp-Mg]	-0.18226	-0.17544
icsd-31692-[Pu(mP16)]	-0.18207	-0.17589
icsd-653381-[U]	-0.18033	-0.17433
icsd-652633-[Sm]	-0.17641	-0.17304
icsd-52916-[La]	-0.17297	-0.17143
icsd-161381-[K(HP)]	-0.17293	-0.17142
icsd-31170-[C(P63mc)]	-0.17202	-0.17012
icsd-189786-[Si(oS16)]	-0.17195	-0.17793
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.1719	-0.17263
icsd-109012-[Li(cI16)]	-0.17158	-0.1698
icsd-173517-[Ge(HP)]	-0.17144	-0.16988
icsd-76041-[U(beta)]	-0.17096	-0.17489
icsd-105489-[FeB]	-0.17058	-0.16877
icsd-76166-[U(beta)-CrFe]	-0.17055	-0.17001
icsd-280872-[Ta(tP30)]	-0.17039	-0.16994
icsd-642937-[Mn(cP20)]	-0.17001	-0.17362
icsd-157920-[IrV]	-0.16793	-0.1683
icsd-182760-[C(C2/m)]	-0.16791	-0.17271
icsd-245956-[Ge]	-0.16776	-0.16954
icsd-52412-[Sc]	-0.16741	-0.17071
icsd-97742-[Sb2Te3]	-0.16732	-0.16926
icsd-26482-[N2(cP8)]	-0.16716	-0.16986
icsd-648333-[Pa]	-0.16685	-0.16925
icsd-656457-[Po(hR1)]	-0.16663	-0.16855
icsd-37090-[S6]	-0.16652	-0.15868
icsd-165725-[Co(tP28)]	-0.16649	-0.16719
icsd-108682-[Pr(hP6)]	-0.16634	-0.16411
icsd-56897-[SmNiSb]	-0.16604	-0.1693
icsd-194468-[I2]	-0.16596	-0.16965
icsd-644520-[N2(epsilon)]	-0.16592	-0.16926
icsd-187431-[CaHg2]	-0.16591	-0.16925
icsd-76156-[bcc-W]	-0.16569	-0.16861
icsd-246446-[Bi(III)]	-0.16559	-0.16852
icsd-108326-[Cr3Si]	-0.16515	-0.16451
icsd-43216-[Sn(tI2)]	-0.16515	-0.16827
icsd-52914-[ccp-Cu]	-0.16449	-0.15948
icsd-30606-[Se(beta)]	-0.16422	-0.17706
icsd-653797-[Pu(mS34)]	-0.1641	-0.17076
icsd-52501-[Te(mP4)]	-0.16295	-0.16544
icsd-43251-[S8(Fddd)]	-0.1623	-0.16379
icsd-57192-[Cs(tP8)]	-0.16158	-0.16471
icsd-109018-[Cs(HP)]	-0.16099	-0.15882
icsd-2091-[Se3S5]	-0.16017	-0.1635
icsd-248474-[Pu(oF8)]	-0.15907	-0.1635
icsd-109035-[Ca.15Sn.85]	-0.159	-0.15975
icsd-162256-[Ga]	-0.15884	-0.1595
icsd-609832-[P(black)]	-0.15608	-0.16126
icsd-189460-[MnP]	-0.15607	-0.16148
icsd-56503-[GaSb]	-0.1557	-0.15784
icsd-236662-[Sn]	-0.15568	-0.15783
icsd-104296-[Hg(LT)]	-0.15447	-0.1539
icsd-42679-[Sb(mP4)]	-0.15428	-0.16057
icsd-165132-[B28]	-0.15427	-0.15905
icsd-24892-[N2]	-0.1541	-0.15192
icsd-189436-[B(tP50)]	-0.1533	-0.15577
icsd-31829-[Graphite(3R)]	-0.15321	-0.15456
icsd-26463-[S12]	-0.15305	-0.15645
icsd-248500-[O2(mS4)]	-0.15281	-0.15834
icsd-653719-[Bi]	-0.15226	-0.1578
icsd-639810-[In]	-0.15206	-0.15787
icsd-162242-[Ca(III)]	-0.15187	-0.15295
icsd-168172-[I(Immm)]	-0.15178	-0.15766
icsd-245950-[Ge(cF136)]	-0.15175	-0.14543
icsd-43539-[Ga(Cmcm)]	-0.15158	-0.1582
icsd-653045-[Se(gamma)]	-0.15148	-0.1502
icsd-28540-[H2]	-0.15143	-0.1525
icsd-15535-[O2(hR2)]	-0.15117	-0.15382
icsd-616526-[As]	-0.15112	-0.15322
icsd-109027-[Sr(HP)]	-0.15104	-0.15251
icsd-182732-[BN(P1)]	-0.15103	-0.15254
icsd-181082-[C(P1)]	-0.15102	-0.15249
icsd-43211-[Po(alpha)]	-0.15099	-0.15245
icsd-62747-[B(hR12)]	-0.14522	-0.14592
icsd-182587-[Nickeline-NiAs]	-0.14074	-0.14805
icsd-181908-[Si(I4/mmm)]	-0.13583	-0.09358
icsd-185973-[C3N2]	-0.13392	-0.13056
icsd-88815-[Graphite(oS16)]	-0.1258	-0.12009
icsd-88820-[Si(HP)]	-0.1231	-0.11509
icsd-193439-[Graphite(2H)]	-0.11618	-0.11414
icsd-109028-[Bi(I4/mcm)]	-0.11218	-0.12089
icsd-30101-[Wurtzite-ZnS(2H)]	-0.10674	-0.07526
icsd-167204-[Ge(hP8)]	-0.10518	-0.07521
icsd-41979-[Diamond-C(cF8)]	-0.10489	-0.08069

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.7879	3.9102	3.9102	3.9102	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.0229	6.144	6.144	3.2325	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8459	3.326	3.326	3.1153	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
274.6649	3.619	3.619	24.2157	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9902	3.6225	3.6225	10.8223	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
355.1691	7.0818	7.0818	7.0818	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.191	3.1478	3.1478	3.1478	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.4749	5.0063	5.0063	5.0063	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.7879	3.9102	3.9102	3.9102	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
120.4013	3.6097	6.2522	5.3349	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.6	9.5	9.5	0.0	0.0	0.0
9.5	12.6	9.5	0.0	0.0	0.0
9.5	9.5	12.6	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [Sn]

1	2	3	4	5	6
24.9	1.0	5.1	0.0	0.0	0.0
1.0	24.9	5.1	0.0	0.0	0.0
5.1	5.1	23.6	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	2.2

Elastic constants [Bi]

1	2	3	4	5	6
15.0	0.0	11.5	0.0	0.0	0.0
0.0	32.2	0.0	0.0	0.0	0.0
11.5	0.0	15.0	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	2.3

Elastic constants [Sm]

1	2	3	4	5	6
10.8	7.4	6.6	0.1	0.0	0.0
7.4	10.8	6.6	0.0	0.0	0.0
6.6	6.6	13.3	0.0	0.0	0.0
0.1	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.1
0.0	0.0	0.0	0.0	0.1	1.6

Elastic constants [La]

1	2	3	4	5	6
9.5	7.1	6.4	0.0	0.0	0.0
7.1	9.5	6.4	0.0	0.0	0.0
6.4	6.4	12.9	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	1.1

Elastic constants [diamond]

1	2	3	4	5	6
0.5	6.6	6.6	0.0	0.0	0.0
6.6	0.5	6.6	0.0	0.0	0.0
6.6	6.6	0.5	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	5.6

Elastic constants [sc]

1	2	3	4	5	6
26.7	0.7	0.7	0.0	0.0	0.0
0.7	26.7	0.7	0.0	0.0	0.0
0.7	0.7	26.7	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 [fcc]

1	2	3	4	5	6
6.0	6.8	6.8	0.0	0.0	0.0
6.8	6.0	6.8	0.0	0.0	0.0
6.8	6.8	6.0	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 [bcc]

1	2	3	4	5	6
12.6	9.5	9.5	0.0	0.0	0.0
9.5	12.6	9.5	0.0	0.0	0.0
9.5	9.5	12.6	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [hcp]

1	2	3	4	5	6
13.4	8.0	7.0	0.0	0.0	0.0
8.0	13.4	7.0	0.0	0.0	0.0
7.0	7.0	15.2	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.0	0.0	0.0	0.0	0.0	2.7