polymlp-00154 (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]	-0.17799	-0.17544
icsd-31692-[Pu(mP16)]	-0.17798	-0.17589
icsd-653381-[U]	-0.17662	-0.17433
icsd-652633-[Sm]	-0.17499	-0.17304
icsd-52916-[La]	-0.17274	-0.17143
icsd-161381-[K(HP)]	-0.1727	-0.17142
icsd-189786-[Si(oS16)]	-0.17207	-0.17793
icsd-31170-[C(P63mc)]	-0.17181	-0.17012
icsd-109012-[Li(cI16)]	-0.17139	-0.1698
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17113	-0.17263
icsd-76166-[U(beta)-CrFe]	-0.17071	-0.17001
icsd-280872-[Ta(tP30)]	-0.17065	-0.16994
icsd-105489-[FeB]	-0.17054	-0.16877
icsd-76041-[U(beta)]	-0.16963	-0.17489
icsd-642937-[Mn(cP20)]	-0.16952	-0.17362
icsd-182760-[C(C2/m)]	-0.16951	-0.17271
icsd-26482-[N2(cP8)]	-0.16913	-0.16986
icsd-157920-[IrV]	-0.16879	-0.1683
icsd-245956-[Ge]	-0.16868	-0.16954
icsd-173517-[Ge(HP)]	-0.16868	-0.16988
icsd-30606-[Se(beta)]	-0.16863	-0.17706
icsd-52412-[Sc]	-0.16837	-0.17071
icsd-165725-[Co(tP28)]	-0.16837	-0.16719
icsd-97742-[Sb2Te3]	-0.1683	-0.16926
icsd-648333-[Pa]	-0.16797	-0.16925
icsd-656457-[Po(hR1)]	-0.16778	-0.16855
icsd-37090-[S6]	-0.16776	-0.15868
icsd-56897-[SmNiSb]	-0.16763	-0.1693
icsd-187431-[CaHg2]	-0.16753	-0.16925
icsd-194468-[I2]	-0.16731	-0.16965
icsd-644520-[N2(epsilon)]	-0.16729	-0.16926
icsd-76156-[bcc-W]	-0.16712	-0.16861
icsd-246446-[Bi(III)]	-0.16705	-0.16852
icsd-43216-[Sn(tI2)]	-0.16672	-0.16827
icsd-653797-[Pu(mS34)]	-0.16606	-0.17076
icsd-108326-[Cr3Si]	-0.16551	-0.16451
icsd-108682-[Pr(hP6)]	-0.1651	-0.16411
icsd-52501-[Te(mP4)]	-0.16475	-0.16544
icsd-43251-[S8(Fddd)]	-0.1628	-0.16379
icsd-57192-[Cs(tP8)]	-0.16204	-0.16471
icsd-52914-[ccp-Cu]	-0.16108	-0.15948
icsd-109018-[Cs(HP)]	-0.16052	-0.15882
icsd-109035-[Ca.15Sn.85]	-0.16021	-0.15975
icsd-162256-[Ga]	-0.16008	-0.1595
icsd-2091-[Se3S5]	-0.1598	-0.1635
icsd-189460-[MnP]	-0.1597	-0.16148
icsd-248474-[Pu(oF8)]	-0.15956	-0.1635
icsd-42679-[Sb(mP4)]	-0.15861	-0.16057
icsd-236662-[Sn]	-0.15827	-0.15783
icsd-56503-[GaSb]	-0.15824	-0.15784
icsd-609832-[P(black)]	-0.15711	-0.16126
icsd-653719-[Bi]	-0.15644	-0.1578
icsd-248500-[O2(mS4)]	-0.15606	-0.15834
icsd-639810-[In]	-0.15571	-0.15787
icsd-189436-[B(tP50)]	-0.1557	-0.15577
icsd-162242-[Ca(III)]	-0.15568	-0.15295
icsd-168172-[I(Immm)]	-0.15552	-0.15766
icsd-43539-[Ga(Cmcm)]	-0.15551	-0.1582
icsd-165132-[B28]	-0.15523	-0.15905
icsd-653045-[Se(gamma)]	-0.15437	-0.1502
icsd-28540-[H2]	-0.1535	-0.1525
icsd-616526-[As]	-0.15349	-0.15322
icsd-31829-[Graphite(3R)]	-0.15348	-0.15456
icsd-15535-[O2(hR2)]	-0.1534	-0.15382
icsd-109027-[Sr(HP)]	-0.15334	-0.15251
icsd-182732-[BN(P1)]	-0.15333	-0.15254
icsd-181082-[C(P1)]	-0.15333	-0.15249
icsd-43211-[Po(alpha)]	-0.15331	-0.15245
icsd-24892-[N2]	-0.15317	-0.15192
icsd-104296-[Hg(LT)]	-0.15303	-0.1539
icsd-26463-[S12]	-0.15224	-0.15645
icsd-182587-[Nickeline-NiAs]	-0.15149	-0.14805
icsd-245950-[Ge(cF136)]	-0.14573	-0.14543
icsd-62747-[B(hR12)]	-0.14329	-0.14592
icsd-185973-[C3N2]	-0.13383	-0.13056
icsd-88815-[Graphite(oS16)]	-0.12499	-0.12009
icsd-109028-[Bi(I4/mcm)]	-0.12371	-0.12089
icsd-193439-[Graphite(2H)]	-0.1179	-0.11414
icsd-88820-[Si(HP)]	-0.11478	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.10418	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.07595	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.07152	-0.07526
icsd-167204-[Ge(hP8)]	-0.07042	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.7056	3.9084	3.9084	3.9085	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
123.9835	6.1765	6.1765	3.25	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.4622	3.3152	3.3152	3.0954	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
280.2141	3.6258	3.6258	24.6121	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.6113	3.6244	3.6244	11.0417	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
440.3409	7.6079	7.6079	7.6079	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.8882	3.1376	3.1376	3.1376	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.1131	5.0673	5.0673	5.0673	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.705	3.9084	3.9084	3.9084	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2359	3.6251	3.6251	5.3806	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
8.5	7.2	7.2	0.0	0.0	0.0
7.2	8.5	7.2	0.0	0.0	0.0
7.2	7.2	8.5	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	2.0

Elastic constants [Sn]

1	2	3	4	5	6
16.9	0.0	0.0	0.0	0.0	0.0
0.0	16.9	0.0	0.0	0.0	0.0
0.0	0.0	17.4	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	0.0

Elastic constants [Bi]

1	2	3	4	5	6
18.5	0.0	12.6	0.0	0.0	0.0
0.0	25.6	0.0	0.0	0.0	0.0
12.6	0.0	18.5	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	3.0	0.0
0.0	0.0	0.0	0.0	0.0	1.7

Elastic constants [Sm]

1	2	3	4	5	6
9.5	4.9	3.7	0.0	0.0	0.0
4.9	9.5	3.7	0.1	0.0	0.0
3.7	3.7	7.6	0.0	0.0	0.0
0.0	0.1	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.0	0.0	0.0	0.0	0.0	2.2

Elastic constants [La]

1	2	3	4	5	6
9.0	4.9	3.6	0.0	0.0	0.0
4.9	9.0	3.6	0.0	0.0	0.0
3.6	3.6	7.7	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	1.9

Elastic constants [diamond]

1	2	3	4	5	6
2.4	3.5	3.5	0.0	0.0	0.0
3.5	2.4	3.5	0.0	0.0	0.0
3.5	3.5	2.4	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 [sc]

1	2	3	4	5	6
25.4	0.0	0.0	0.0	0.0	0.0
0.0	25.4	0.0	0.0	0.0	0.0
0.0	0.0	25.4	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	0.6

Elastic constants [fcc]

1	2	3	4	5	6
5.8	4.4	4.4	0.0	0.0	0.0
4.4	5.8	4.4	0.0	0.0	0.0
4.4	4.4	5.8	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	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.5

Elastic constants [bcc]

1	2	3	4	5	6
8.5	7.2	7.2	0.0	0.0	0.0
7.2	8.5	7.2	0.0	0.0	0.0
7.2	7.2	8.5	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	2.0

Elastic constants [hcp]

1	2	3	4	5	6
10.4	5.1	3.5	0.0	0.0	0.0
5.1	10.4	3.5	0.0	0.0	0.0
3.5	3.5	7.2	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	2.5