polymlp-00155 (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)]	-0.177	-0.17793
icsd-31692-[Pu(mP16)]	-0.1761	-0.17589
icsd-652876-[hcp-Mg]	-0.17579	-0.17544
icsd-653381-[U]	-0.17476	-0.17433
icsd-652633-[Sm]	-0.17396	-0.17304
icsd-30606-[Se(beta)]	-0.17282	-0.17706
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17263	-0.17263
icsd-642937-[Mn(cP20)]	-0.17225	-0.17362
icsd-76041-[U(beta)]	-0.17165	-0.17489
icsd-52916-[La]	-0.17154	-0.17143
icsd-161381-[K(HP)]	-0.17152	-0.17142
icsd-109012-[Li(cI16)]	-0.17148	-0.1698
icsd-76166-[U(beta)-CrFe]	-0.17076	-0.17001
icsd-280872-[Ta(tP30)]	-0.17068	-0.16994
icsd-105489-[FeB]	-0.17044	-0.16877
icsd-31170-[C(P63mc)]	-0.17024	-0.17012
icsd-173517-[Ge(HP)]	-0.16997	-0.16988
icsd-182760-[C(C2/m)]	-0.16953	-0.17271
icsd-52412-[Sc]	-0.16897	-0.17071
icsd-97742-[Sb2Te3]	-0.16885	-0.16926
icsd-56897-[SmNiSb]	-0.16879	-0.1693
icsd-653797-[Pu(mS34)]	-0.16874	-0.17076
icsd-26482-[N2(cP8)]	-0.16873	-0.16986
icsd-187431-[CaHg2]	-0.1687	-0.16925
icsd-648333-[Pa]	-0.16858	-0.16925
icsd-245956-[Ge]	-0.16849	-0.16954
icsd-656457-[Po(hR1)]	-0.16837	-0.16855
icsd-194468-[I2]	-0.16793	-0.16965
icsd-644520-[N2(epsilon)]	-0.16791	-0.16926
icsd-76156-[bcc-W]	-0.16774	-0.16861
icsd-157920-[IrV]	-0.16773	-0.1683
icsd-246446-[Bi(III)]	-0.16766	-0.16852
icsd-43216-[Sn(tI2)]	-0.16733	-0.16827
icsd-165725-[Co(tP28)]	-0.1672	-0.16719
icsd-52501-[Te(mP4)]	-0.16567	-0.16544
icsd-108682-[Pr(hP6)]	-0.16528	-0.16411
icsd-37090-[S6]	-0.16412	-0.15868
icsd-108326-[Cr3Si]	-0.16381	-0.16451
icsd-43251-[S8(Fddd)]	-0.16335	-0.16379
icsd-57192-[Cs(tP8)]	-0.16316	-0.16471
icsd-52914-[ccp-Cu]	-0.16146	-0.15948
icsd-2091-[Se3S5]	-0.16129	-0.1635
icsd-109018-[Cs(HP)]	-0.16053	-0.15882
icsd-248474-[Pu(oF8)]	-0.16032	-0.1635
icsd-109035-[Ca.15Sn.85]	-0.15992	-0.15975
icsd-162256-[Ga]	-0.15974	-0.1595
icsd-189460-[MnP]	-0.1594	-0.16148
icsd-236662-[Sn]	-0.15857	-0.15783
icsd-56503-[GaSb]	-0.15851	-0.15784
icsd-639810-[In]	-0.15834	-0.15787
icsd-168172-[I(Immm)]	-0.15811	-0.15766
icsd-248500-[O2(mS4)]	-0.15808	-0.15834
icsd-42679-[Sb(mP4)]	-0.15768	-0.16057
icsd-609832-[P(black)]	-0.15741	-0.16126
icsd-653719-[Bi]	-0.15701	-0.1578
icsd-43539-[Ga(Cmcm)]	-0.15677	-0.1582
icsd-165132-[B28]	-0.15633	-0.15905
icsd-189436-[B(tP50)]	-0.15484	-0.15577
icsd-31829-[Graphite(3R)]	-0.15401	-0.15456
icsd-104296-[Hg(LT)]	-0.154	-0.1539
icsd-24892-[N2]	-0.1535	-0.15192
icsd-28540-[H2]	-0.15322	-0.1525
icsd-15535-[O2(hR2)]	-0.15308	-0.15382
icsd-616526-[As]	-0.15303	-0.15322
icsd-162242-[Ca(III)]	-0.15303	-0.15295
icsd-109027-[Sr(HP)]	-0.15301	-0.15251
icsd-182732-[BN(P1)]	-0.153	-0.15254
icsd-653045-[Se(gamma)]	-0.153	-0.1502
icsd-181082-[C(P1)]	-0.15299	-0.15249
icsd-43211-[Po(alpha)]	-0.15298	-0.15245
icsd-26463-[S12]	-0.15217	-0.15645
icsd-245950-[Ge(cF136)]	-0.14549	-0.14543
icsd-62747-[B(hR12)]	-0.14461	-0.14592
icsd-182587-[Nickeline-NiAs]	-0.14369	-0.14805
icsd-185973-[C3N2]	-0.13301	-0.13056
icsd-88815-[Graphite(oS16)]	-0.1247	-0.12009
icsd-109028-[Bi(I4/mcm)]	-0.12459	-0.12089
icsd-193439-[Graphite(2H)]	-0.11687	-0.11414
icsd-88820-[Si(HP)]	-0.1133	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.10272	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.07738	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.06633	-0.07526
icsd-167204-[Ge(hP8)]	-0.06427	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2627	3.8988	3.8988	3.8988	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
119.8694	6.1124	6.1124	3.2084	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
123.05	6.5327	6.2196	3.2436	90.0	110.9839	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
281.467	3.6058	3.6058	24.9973	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
251.8919	3.5989	6.2334	11.2286	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
472.1892	7.787	7.787	7.787	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.7197	3.1319	3.1319	3.1319	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
129.165	5.0549	5.0549	5.0549	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2621	3.8988	3.8988	3.8988	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.7297	3.5637	3.5637	5.7943	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
7.7	6.1	6.1	0.0	0.0	0.0
6.1	7.7	6.1	0.0	0.0	0.0
6.1	6.1	7.7	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	2.2	0.0
0.0	0.0	0.0	0.0	0.0	2.2

Elastic constants [Sn]

1	2	3	4	5	6
18.5	0.0	0.8	0.0	0.0	0.0
0.0	18.5	0.8	0.0	0.0	0.0
0.8	0.8	27.9	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	0.0

Elastic constants [Bi]

1	2	3	4	5	6
15.9	0.0	5.6	0.0	0.7	0.0
0.0	16.1	0.0	0.0	0.0	0.0
5.6	0.0	14.2	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
0.7	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	0.1

Elastic constants [Sm]

1	2	3	4	5	6
12.0	7.1	6.1	0.3	0.0	0.0
7.1	12.0	6.1	0.0	0.0	0.0
6.1	6.1	8.3	0.0	0.0	0.0
0.3	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.3
0.0	0.0	0.0	0.0	0.3	2.4

Elastic constants [La]

1	2	3	4	5	6
11.5	6.8	6.5	0.0	0.0	0.0
6.8	11.5	6.5	0.0	0.0	0.0
6.5	6.5	9.8	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	2.2	0.0
0.0	0.0	0.0	0.0	0.0	2.3

Elastic constants [diamond]

1	2	3	4	5	6
2.5	1.6	1.6	0.0	0.0	0.0
1.6	2.5	1.6	0.0	0.0	0.0
1.6	1.6	2.5	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	2.8

Elastic constants [sc]

1	2	3	4	5	6
23.4	0.0	0.0	0.0	0.0	0.0
0.0	23.4	0.0	0.0	0.0	0.0
0.0	0.0	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
8.6	4.1	4.1	0.0	0.0	0.0
4.1	8.6	4.1	0.0	0.0	0.0
4.1	4.1	8.6	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	1.8

Elastic constants [bcc]

1	2	3	4	5	6
7.7	6.1	6.1	0.0	0.0	0.0
6.1	7.7	6.1	0.0	0.0	0.0
6.1	6.1	7.7	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	2.2	0.0
0.0	0.0	0.0	0.0	0.0	2.2

Elastic constants [hcp]

1	2	3	4	5	6
13.7	7.8	5.3	0.0	0.0	0.0
7.8	13.7	5.3	0.0	0.0	0.0
5.3	5.3	6.4	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	2.8