polymlp-00161 (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)]	-0.17877	-0.17793
icsd-31692-[Pu(mP16)]	-0.17652	-0.17589
icsd-652876-[hcp-Mg]	-0.17621	-0.17544
icsd-653381-[U]	-0.17516	-0.17433
icsd-30606-[Se(beta)]	-0.1742	-0.17706
icsd-652633-[Sm]	-0.17408	-0.17304
icsd-76041-[U(beta)]	-0.17373	-0.17489
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17269	-0.17263
icsd-642937-[Mn(cP20)]	-0.17255	-0.17362
icsd-52916-[La]	-0.17161	-0.17143
icsd-161381-[K(HP)]	-0.17158	-0.17142
icsd-109012-[Li(cI16)]	-0.17146	-0.1698
icsd-76166-[U(beta)-CrFe]	-0.17086	-0.17001
icsd-280872-[Ta(tP30)]	-0.17077	-0.16994
icsd-105489-[FeB]	-0.17039	-0.16877
icsd-31170-[C(P63mc)]	-0.17029	-0.17012
icsd-653797-[Pu(mS34)]	-0.17015	-0.17076
icsd-182760-[C(C2/m)]	-0.17	-0.17271
icsd-52412-[Sc]	-0.16906	-0.17071
icsd-97742-[Sb2Te3]	-0.16898	-0.16926
icsd-173517-[Ge(HP)]	-0.16895	-0.16988
icsd-56897-[SmNiSb]	-0.16892	-0.1693
icsd-187431-[CaHg2]	-0.16885	-0.16925
icsd-26482-[N2(cP8)]	-0.16882	-0.16986
icsd-648333-[Pa]	-0.16867	-0.16925
icsd-245956-[Ge]	-0.16848	-0.16954
icsd-656457-[Po(hR1)]	-0.16847	-0.16855
icsd-157920-[IrV]	-0.1682	-0.1683
icsd-194468-[I2]	-0.16805	-0.16965
icsd-644520-[N2(epsilon)]	-0.16802	-0.16926
icsd-76156-[bcc-W]	-0.16786	-0.16861
icsd-246446-[Bi(III)]	-0.16779	-0.16852
icsd-43216-[Sn(tI2)]	-0.16746	-0.16827
icsd-165725-[Co(tP28)]	-0.16698	-0.16719
icsd-52501-[Te(mP4)]	-0.16648	-0.16544
icsd-108682-[Pr(hP6)]	-0.1653	-0.16411
icsd-57192-[Cs(tP8)]	-0.16461	-0.16471
icsd-108326-[Cr3Si]	-0.16404	-0.16451
icsd-43251-[S8(Fddd)]	-0.16374	-0.16379
icsd-37090-[S6]	-0.16201	-0.15868
icsd-2091-[Se3S5]	-0.16199	-0.1635
icsd-248474-[Pu(oF8)]	-0.16135	-0.1635
icsd-52914-[ccp-Cu]	-0.16128	-0.15948
icsd-109018-[Cs(HP)]	-0.1605	-0.15882
icsd-109035-[Ca.15Sn.85]	-0.16008	-0.15975
icsd-162256-[Ga]	-0.15991	-0.1595
icsd-189460-[MnP]	-0.15933	-0.16148
icsd-236662-[Sn]	-0.15856	-0.15783
icsd-56503-[GaSb]	-0.15853	-0.15784
icsd-639810-[In]	-0.15823	-0.15787
icsd-609832-[P(black)]	-0.15822	-0.16126
icsd-168172-[I(Immm)]	-0.15795	-0.15766
icsd-248500-[O2(mS4)]	-0.15784	-0.15834
icsd-653719-[Bi]	-0.1568	-0.1578
icsd-165132-[B28]	-0.15676	-0.15905
icsd-42679-[Sb(mP4)]	-0.15606	-0.16057
icsd-31829-[Graphite(3R)]	-0.15502	-0.15456
icsd-104296-[Hg(LT)]	-0.15395	-0.1539
icsd-189436-[B(tP50)]	-0.15393	-0.15577
icsd-653045-[Se(gamma)]	-0.15378	-0.1502
icsd-43539-[Ga(Cmcm)]	-0.1536	-0.1582
icsd-24892-[N2]	-0.15357	-0.15192
icsd-162242-[Ca(III)]	-0.15344	-0.15295
icsd-28540-[H2]	-0.15312	-0.1525
icsd-616526-[As]	-0.15301	-0.15322
icsd-15535-[O2(hR2)]	-0.15297	-0.15382
icsd-109027-[Sr(HP)]	-0.15288	-0.15251
icsd-182732-[BN(P1)]	-0.15288	-0.15254
icsd-181082-[C(P1)]	-0.15287	-0.15249
icsd-43211-[Po(alpha)]	-0.15285	-0.15245
icsd-26463-[S12]	-0.15117	-0.15645
icsd-245950-[Ge(cF136)]	-0.14558	-0.14543
icsd-62747-[B(hR12)]	-0.14372	-0.14592
icsd-182587-[Nickeline-NiAs]	-0.14362	-0.14805
icsd-185973-[C3N2]	-0.13335	-0.13056
icsd-88815-[Graphite(oS16)]	-0.12231	-0.12009
icsd-109028-[Bi(I4/mcm)]	-0.12064	-0.12089
icsd-193439-[Graphite(2H)]	-0.11835	-0.11414
icsd-88820-[Si(HP)]	-0.11291	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.09675	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.07544	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.06484	-0.07526
icsd-167204-[Ge(hP8)]	-0.06331	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.4238	3.9023	3.9023	3.9024	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
120.0939	6.1185	6.1185	3.208	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
121.3407	6.5562	6.1902	3.231	90.0	112.2749	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
280.8518	3.6115	3.6115	24.8641	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7923	3.6054	3.6054	11.1743	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
468.0077	7.764	7.764	7.764	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5664	3.1267	3.1267	3.1267	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
129.0187	5.053	5.053	5.053	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.423	3.9023	3.9023	3.9023	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.5373	3.5882	3.5882	5.6086	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
6.1	5.2	5.2	0.0	0.0	0.0
5.2	6.1	5.2	0.0	0.0	0.0
5.2	5.2	6.1	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 [Sn]

1	2	3	4	5	6
21.5	0.0	0.4	0.0	0.0	0.0
0.0	21.5	0.4	0.0	0.0	0.0
0.4	0.4	26.1	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	0.0

Elastic constants [Bi]

1	2	3	4	5	6
18.7	0.0	7.3	0.0	1.9	0.0
0.0	21.6	0.0	0.0	0.0	0.0
7.3	0.0	18.4	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
1.9	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	0.9

Elastic constants [Sm]

1	2	3	4	5	6
12.6	7.2	6.2	0.3	0.0	0.0
7.2	12.6	6.2	0.0	0.0	0.0
6.2	6.2	10.7	0.0	0.0	0.0
0.3	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.3
0.0	0.0	0.0	0.0	0.3	2.8

Elastic constants [La]

1	2	3	4	5	6
11.7	6.5	6.0	0.0	0.0	0.0
6.5	11.7	6.0	0.0	0.0	0.0
6.0	6.0	10.6	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [diamond]

1	2	3	4	5	6
2.8	1.5	1.5	0.0	0.0	0.0
1.5	2.8	1.5	0.0	0.0	0.0
1.5	1.5	2.8	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	2.9

Elastic constants [sc]

1	2	3	4	5	6
25.6	1.0	1.0	0.0	0.0	0.0
1.0	25.6	1.0	0.0	0.0	0.0
1.0	1.0	25.6	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

Elastic constants [fcc]

1	2	3	4	5	6
9.9	4.7	4.7	0.0	0.0	0.0
4.7	9.9	4.7	0.0	0.0	0.0
4.7	4.7	9.9	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 [bcc]

1	2	3	4	5	6
6.1	5.2	5.2	0.0	0.0	0.0
5.2	6.1	5.2	0.0	0.0	0.0
5.2	5.2	6.1	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 [hcp]

1	2	3	4	5	6
13.4	7.6	5.1	0.0	0.0	0.0
7.6	13.4	5.1	0.0	0.0	0.0
5.1	5.1	4.9	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	3.0