polymlp-00043 (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]	-0.18286	-0.17544
icsd-31692-[Pu(mP16)]	-0.1826	-0.17589
icsd-653381-[U]	-0.18086	-0.17433
icsd-652633-[Sm]	-0.17665	-0.17304
icsd-189786-[Si(oS16)]	-0.1731	-0.17793
icsd-52916-[La]	-0.17301	-0.17143
icsd-161381-[K(HP)]	-0.17297	-0.17142
icsd-31170-[C(P63mc)]	-0.17213	-0.17012
icsd-109012-[Li(cI16)]	-0.17167	-0.1698
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17136	-0.17263
icsd-105489-[FeB]	-0.1707	-0.16877
icsd-173517-[Ge(HP)]	-0.17057	-0.16988
icsd-76041-[U(beta)]	-0.1703	-0.17489
icsd-76166-[U(beta)-CrFe]	-0.17021	-0.17001
icsd-280872-[Ta(tP30)]	-0.17007	-0.16994
icsd-642937-[Mn(cP20)]	-0.16978	-0.17362
icsd-182760-[C(C2/m)]	-0.16954	-0.17271
icsd-157920-[IrV]	-0.16816	-0.1683
icsd-245956-[Ge]	-0.16786	-0.16954
icsd-52412-[Sc]	-0.16747	-0.17071
icsd-165725-[Co(tP28)]	-0.16743	-0.16719
icsd-97742-[Sb2Te3]	-0.16737	-0.16926
icsd-648333-[Pa]	-0.1669	-0.16925
icsd-37090-[S6]	-0.16689	-0.15868
icsd-26482-[N2(cP8)]	-0.16682	-0.16986
icsd-30606-[Se(beta)]	-0.16668	-0.17706
icsd-656457-[Po(hR1)]	-0.16667	-0.16855
icsd-108682-[Pr(hP6)]	-0.16651	-0.16411
icsd-56897-[SmNiSb]	-0.16616	-0.1693
icsd-187431-[CaHg2]	-0.16604	-0.16925
icsd-194468-[I2]	-0.16601	-0.16965
icsd-644520-[N2(epsilon)]	-0.16597	-0.16926
icsd-76156-[bcc-W]	-0.16574	-0.16861
icsd-246446-[Bi(III)]	-0.16564	-0.16852
icsd-43216-[Sn(tI2)]	-0.16519	-0.16827
icsd-108326-[Cr3Si]	-0.16492	-0.16451
icsd-52501-[Te(mP4)]	-0.16473	-0.16544
icsd-653797-[Pu(mS34)]	-0.16457	-0.17076
icsd-52914-[ccp-Cu]	-0.16409	-0.15948
icsd-43251-[S8(Fddd)]	-0.16289	-0.16379
icsd-57192-[Cs(tP8)]	-0.16178	-0.16471
icsd-109018-[Cs(HP)]	-0.16089	-0.15882
icsd-2091-[Se3S5]	-0.16003	-0.1635
icsd-109035-[Ca.15Sn.85]	-0.15937	-0.15975
icsd-162256-[Ga]	-0.15925	-0.1595
icsd-248474-[Pu(oF8)]	-0.15866	-0.1635
icsd-56503-[GaSb]	-0.15734	-0.15784
icsd-236662-[Sn]	-0.15733	-0.15783
icsd-189436-[B(tP50)]	-0.1567	-0.15577
icsd-189460-[MnP]	-0.15657	-0.16148
icsd-609832-[P(black)]	-0.1564	-0.16126
icsd-165132-[B28]	-0.1559	-0.15905
icsd-42679-[Sb(mP4)]	-0.15579	-0.16057
icsd-24892-[N2]	-0.154	-0.15192
icsd-31829-[Graphite(3R)]	-0.15385	-0.15456
icsd-653719-[Bi]	-0.1537	-0.1578
icsd-104296-[Hg(LT)]	-0.15359	-0.1539
icsd-248500-[O2(mS4)]	-0.15345	-0.15834
icsd-639810-[In]	-0.15264	-0.15787
icsd-162242-[Ca(III)]	-0.15247	-0.15295
icsd-168172-[I(Immm)]	-0.15235	-0.15766
icsd-26463-[S12]	-0.15225	-0.15645
icsd-28540-[H2]	-0.15153	-0.1525
icsd-653045-[Se(gamma)]	-0.15149	-0.1502
icsd-15535-[O2(hR2)]	-0.15129	-0.15382
icsd-616526-[As]	-0.15125	-0.15322
icsd-109027-[Sr(HP)]	-0.15116	-0.15251
icsd-182732-[BN(P1)]	-0.15115	-0.15254
icsd-181082-[C(P1)]	-0.15114	-0.15249
icsd-43211-[Po(alpha)]	-0.15111	-0.15245
icsd-245950-[Ge(cF136)]	-0.15105	-0.14543
icsd-43539-[Ga(Cmcm)]	-0.15055	-0.1582
icsd-62747-[B(hR12)]	-0.14531	-0.14592
icsd-182587-[Nickeline-NiAs]	-0.14333	-0.14805
icsd-185973-[C3N2]	-0.13269	-0.13056
icsd-88815-[Graphite(oS16)]	-0.12608	-0.12009
icsd-181908-[Si(I4/mmm)]	-0.12056	-0.09358
icsd-88820-[Si(HP)]	-0.12044	-0.11509
icsd-193439-[Graphite(2H)]	-0.11708	-0.11414
icsd-109028-[Bi(I4/mcm)]	-0.11483	-0.12089
icsd-30101-[Wurtzite-ZnS(2H)]	-0.09974	-0.07526
icsd-41979-[Diamond-C(cF8)]	-0.09673	-0.08069
icsd-167204-[Ge(hP8)]	-0.09634	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.812	3.9108	3.9108	3.9108	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
120.1722	6.1055	6.1055	3.2238	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
117.7729	5.7537	6.1619	3.3219	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
273.8783	3.5983	3.5983	24.4244	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.7956	3.5973	3.5973	10.9569	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
382.9086	7.2616	7.2616	7.2616	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.1544	3.1466	3.1466	3.1466	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.355	5.018	5.018	5.018	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.812	3.9108	3.9108	3.9108	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.8712	3.5962	3.5962	5.3457	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.6	9.4	9.4	0.0	0.0	0.0
9.4	12.6	9.4	0.0	0.0	0.0
9.4	9.4	12.6	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	3.0

Elastic constants [Sn]

1	2	3	4	5	6
29.0	0.0	4.2	0.0	0.0	0.0
0.0	29.0	4.2	0.0	0.0	0.0
4.2	4.2	24.4	0.0	0.0	0.0
0.0	0.0	0.0	3.6	0.0	0.0
0.0	0.0	0.0	0.0	3.6	0.0
0.0	0.0	0.0	0.0	0.0	1.7

Elastic constants [Bi]

1	2	3	4	5	6
14.8	0.0	11.5	0.0	0.0	0.0
0.0	41.4	0.0	0.0	0.0	0.0
11.5	0.0	14.8	0.0	0.0	0.0
0.0	0.0	0.0	2.2	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
0.0	0.0	0.0	0.0	0.0	2.2

Elastic constants [Sm]

1	2	3	4	5	6
11.1	6.9	6.2	0.3	0.0	0.0
6.9	11.1	6.2	0.0	0.0	0.0
6.2	6.2	12.4	0.0	0.0	0.0
0.3	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.3
0.0	0.0	0.0	0.0	0.3	2.0

Elastic constants [La]

1	2	3	4	5	6
9.9	6.6	5.9	0.0	0.0	0.0
6.6	9.9	5.9	0.0	0.0	0.0
5.9	5.9	11.9	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	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.6

Elastic constants [diamond]

1	2	3	4	5	6
0.4	4.0	4.0	0.0	0.0	0.0
4.0	0.4	4.0	0.0	0.0	0.0
4.0	4.0	0.4	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	4.0

Elastic constants [sc]

1	2	3	4	5	6
29.1	0.0	0.0	0.0	0.0	0.0
0.0	29.1	0.0	0.0	0.0	0.0
0.0	0.0	29.1	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 [fcc]

1	2	3	4	5	6
5.9	6.3	6.3	0.0	0.0	0.0
6.3	5.9	6.3	0.0	0.0	0.0
6.3	6.3	5.9	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	0.8

Elastic constants [bcc]

1	2	3	4	5	6
12.6	9.4	9.4	0.0	0.0	0.0
9.4	12.6	9.4	0.0	0.0	0.0
9.4	9.4	12.6	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	3.0

Elastic constants [hcp]

1	2	3	4	5	6
13.8	7.8	6.9	0.0	0.0	0.0
7.8	13.8	6.9	0.0	0.0	0.0
6.9	6.9	14.9	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	3.0