polymlp-00136 (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-189786-[Si(oS16)]	-0.17709	-0.17793
icsd-31692-[Pu(mP16)]	-0.17562	-0.17589
icsd-652876-[hcp-Mg]	-0.17521	-0.17544
icsd-653381-[U]	-0.17411	-0.17433
icsd-652633-[Sm]	-0.17373	-0.17304
icsd-30606-[Se(beta)]	-0.1734	-0.17706
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17249	-0.17263
icsd-642937-[Mn(cP20)]	-0.17244	-0.17362
icsd-76041-[U(beta)]	-0.17225	-0.17489
icsd-52916-[La]	-0.17184	-0.17143
icsd-161381-[K(HP)]	-0.17181	-0.17142
icsd-109012-[Li(cI16)]	-0.17145	-0.1698
icsd-182760-[C(C2/m)]	-0.171	-0.17271
icsd-31170-[C(P63mc)]	-0.17058	-0.17012
icsd-76166-[U(beta)-CrFe]	-0.17041	-0.17001
icsd-105489-[FeB]	-0.17037	-0.16877
icsd-280872-[Ta(tP30)]	-0.17034	-0.16994
icsd-173517-[Ge(HP)]	-0.1703	-0.16988
icsd-653797-[Pu(mS34)]	-0.16944	-0.17076
icsd-52412-[Sc]	-0.16911	-0.17071
icsd-56897-[SmNiSb]	-0.16911	-0.1693
icsd-187431-[CaHg2]	-0.16904	-0.16925
icsd-97742-[Sb2Te3]	-0.16901	-0.16926
icsd-648333-[Pa]	-0.16874	-0.16925
icsd-26482-[N2(cP8)]	-0.16871	-0.16986
icsd-656457-[Po(hR1)]	-0.16856	-0.16855
icsd-245956-[Ge]	-0.16845	-0.16954
icsd-194468-[I2]	-0.16814	-0.16965
icsd-644520-[N2(epsilon)]	-0.16811	-0.16926
icsd-157920-[IrV]	-0.16801	-0.1683
icsd-76156-[bcc-W]	-0.16796	-0.16861
icsd-246446-[Bi(III)]	-0.16788	-0.16852
icsd-43216-[Sn(tI2)]	-0.16757	-0.16827
icsd-165725-[Co(tP28)]	-0.16705	-0.16719
icsd-108682-[Pr(hP6)]	-0.1654	-0.16411
icsd-52501-[Te(mP4)]	-0.16482	-0.16544
icsd-108326-[Cr3Si]	-0.16477	-0.16451
icsd-43251-[S8(Fddd)]	-0.16357	-0.16379
icsd-57192-[Cs(tP8)]	-0.16291	-0.16471
icsd-2091-[Se3S5]	-0.16271	-0.1635
icsd-37090-[S6]	-0.16267	-0.15868
icsd-52914-[ccp-Cu]	-0.16137	-0.15948
icsd-248474-[Pu(oF8)]	-0.16134	-0.1635
icsd-109018-[Cs(HP)]	-0.16037	-0.15882
icsd-609832-[P(black)]	-0.16035	-0.16126
icsd-109035-[Ca.15Sn.85]	-0.16014	-0.15975
icsd-162256-[Ga]	-0.15995	-0.1595
icsd-639810-[In]	-0.15939	-0.15787
icsd-168172-[I(Immm)]	-0.1592	-0.15766
icsd-189460-[MnP]	-0.15894	-0.16148
icsd-248500-[O2(mS4)]	-0.15835	-0.15834
icsd-56503-[GaSb]	-0.15809	-0.15784
icsd-236662-[Sn]	-0.15809	-0.15783
icsd-653719-[Bi]	-0.15799	-0.1578
icsd-43539-[Ga(Cmcm)]	-0.15754	-0.1582
icsd-42679-[Sb(mP4)]	-0.15627	-0.16057
icsd-165132-[B28]	-0.15609	-0.15905
icsd-189436-[B(tP50)]	-0.15581	-0.15577
icsd-24892-[N2]	-0.15482	-0.15192
icsd-26463-[S12]	-0.1548	-0.15645
icsd-31829-[Graphite(3R)]	-0.1546	-0.15456
icsd-162242-[Ca(III)]	-0.154	-0.15295
icsd-104296-[Hg(LT)]	-0.15388	-0.1539
icsd-653045-[Se(gamma)]	-0.15307	-0.1502
icsd-28540-[H2]	-0.15272	-0.1525
icsd-616526-[As]	-0.15256	-0.15322
icsd-15535-[O2(hR2)]	-0.15252	-0.15382
icsd-109027-[Sr(HP)]	-0.15242	-0.15251
icsd-182732-[BN(P1)]	-0.15241	-0.15254
icsd-181082-[C(P1)]	-0.1524	-0.15249
icsd-43211-[Po(alpha)]	-0.15238	-0.15245
icsd-182587-[Nickeline-NiAs]	-0.14919	-0.14805
icsd-62747-[B(hR12)]	-0.14572	-0.14592
icsd-245950-[Ge(cF136)]	-0.14528	-0.14543
icsd-185973-[C3N2]	-0.13383	-0.13056
icsd-109028-[Bi(I4/mcm)]	-0.12595	-0.12089
icsd-193439-[Graphite(2H)]	-0.11744	-0.11414
icsd-88815-[Graphite(oS16)]	-0.11505	-0.12009
icsd-88820-[Si(HP)]	-0.11235	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.08985	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.07962	-0.08069
icsd-167204-[Ge(hP8)]	-0.07064	-0.07521
icsd-30101-[Wurtzite-ZnS(2H)]	-0.06806	-0.07526

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.3095	3.8998	3.8998	3.8998	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
119.4131	6.1045	6.1045	3.2044	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
119.2442	6.5383	6.1384	3.2172	90.0	112.5595	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
282.6121	3.5979	3.5979	25.2096	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7866	3.5944	3.5944	11.2419	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
465.1041	7.7479	7.7479	7.7479	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5468	3.126	3.126	3.126	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.8253	5.0765	5.0765	5.0765	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.3094	3.8998	3.8998	3.8998	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7895	3.5924	6.2222	5.6275	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
7.2	5.8	5.8	0.0	0.0	0.0
5.8	7.2	5.8	0.0	0.0	0.0
5.8	5.8	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	2.4

Elastic constants [Sn]

1	2	3	4	5	6
21.7	0.0	3.1	0.0	0.0	0.0
0.0	21.7	3.1	0.0	0.0	0.0
3.1	3.1	21.3	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
0.0	0.0	0.0	0.0	1.0	0.0
0.0	0.0	0.0	0.0	0.0	0.2

Elastic constants [Bi]

1	2	3	4	5	6
17.9	0.0	8.8	0.0	2.2	0.0
0.0	22.5	0.3	0.0	0.0	0.0
8.8	0.3	19.5	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
2.2	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	0.5

Elastic constants [Sm]

1	2	3	4	5	6
12.3	7.1	5.2	0.6	0.0	0.0
7.1	12.3	5.2	0.0	0.0	0.0
5.2	5.2	11.1	0.0	0.0	0.0
0.6	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.6
0.0	0.0	0.0	0.0	0.6	2.6

Elastic constants [La]

1	2	3	4	5	6
11.6	6.8	5.3	0.0	0.0	0.0
6.8	11.6	5.3	0.0	0.0	0.0
5.3	5.3	11.5	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	3.1	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [diamond]

1	2	3	4	5	6
3.1	1.9	1.9	0.0	0.0	0.0
1.9	3.1	1.9	0.0	0.0	0.0
1.9	1.9	3.1	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	2.3	0.0
0.0	0.0	0.0	0.0	0.0	2.3

Elastic constants [sc]

1	2	3	4	5	6
23.4	2.9	2.9	0.0	0.0	0.0
2.9	23.4	2.9	0.0	0.0	0.0
2.9	2.9	23.4	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 [fcc]

1	2	3	4	5	6
6.9	4.5	4.5	0.0	0.0	0.0
4.5	6.9	4.5	0.0	0.0	0.0
4.5	4.5	6.9	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 [bcc]

1	2	3	4	5	6
7.2	5.8	5.8	0.0	0.0	0.0
5.8	7.2	5.8	0.0	0.0	0.0
5.8	5.8	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	2.4

Elastic constants [hcp]

1	2	3	4	5	6
13.8	8.9	6.3	0.0	0.0	0.0
8.9	13.8	6.3	0.0	0.0	0.0
6.3	6.3	10.3	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	2.4