polymlp-00285 (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)]	-0.17838	-0.17793
icsd-31692-[Pu(mP16)]	-0.1762	-0.17589
icsd-652876-[hcp-Mg]	-0.17581	-0.17544
icsd-30606-[Se(beta)]	-0.17523	-0.17706
icsd-76041-[U(beta)]	-0.17494	-0.17489
icsd-653381-[U]	-0.17469	-0.17433
icsd-652633-[Sm]	-0.1735	-0.17304
icsd-642937-[Mn(cP20)]	-0.17315	-0.17362
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17299	-0.17263
icsd-182760-[C(C2/m)]	-0.17261	-0.17271
icsd-52916-[La]	-0.17168	-0.17143
icsd-161381-[K(HP)]	-0.17166	-0.17142
icsd-109012-[Li(cI16)]	-0.17145	-0.1698
icsd-653797-[Pu(mS34)]	-0.17123	-0.17076
icsd-76166-[U(beta)-CrFe]	-0.17046	-0.17001
icsd-280872-[Ta(tP30)]	-0.1704	-0.16994
icsd-31170-[C(P63mc)]	-0.17036	-0.17012
icsd-105489-[FeB]	-0.17036	-0.16877
icsd-26482-[N2(cP8)]	-0.16996	-0.16986
icsd-52412-[Sc]	-0.16918	-0.17071
icsd-97742-[Sb2Te3]	-0.16905	-0.16926
icsd-56897-[SmNiSb]	-0.16902	-0.1693
icsd-187431-[CaHg2]	-0.16895	-0.16925
icsd-648333-[Pa]	-0.16881	-0.16925
icsd-173517-[Ge(HP)]	-0.16865	-0.16988
icsd-656457-[Po(hR1)]	-0.16859	-0.16855
icsd-245956-[Ge]	-0.16855	-0.16954
icsd-157920-[IrV]	-0.16848	-0.1683
icsd-194468-[I2]	-0.16822	-0.16965
icsd-644520-[N2(epsilon)]	-0.1682	-0.16926
icsd-76156-[bcc-W]	-0.16804	-0.16861
icsd-246446-[Bi(III)]	-0.16797	-0.16852
icsd-43216-[Sn(tI2)]	-0.16766	-0.16827
icsd-165725-[Co(tP28)]	-0.16721	-0.16719
icsd-52501-[Te(mP4)]	-0.16624	-0.16544
icsd-108326-[Cr3Si]	-0.16543	-0.16451
icsd-108682-[Pr(hP6)]	-0.1654	-0.16411
icsd-57192-[Cs(tP8)]	-0.16463	-0.16471
icsd-43251-[S8(Fddd)]	-0.16376	-0.16379
icsd-248474-[Pu(oF8)]	-0.16358	-0.1635
icsd-2091-[Se3S5]	-0.16307	-0.1635
icsd-609832-[P(black)]	-0.16091	-0.16126
icsd-109018-[Cs(HP)]	-0.16052	-0.15882
icsd-109035-[Ca.15Sn.85]	-0.16012	-0.15975
icsd-52914-[ccp-Cu]	-0.16012	-0.15948
icsd-37090-[S6]	-0.15995	-0.15868
icsd-162256-[Ga]	-0.1599	-0.1595
icsd-42679-[Sb(mP4)]	-0.15933	-0.16057
icsd-189460-[MnP]	-0.15889	-0.16148
icsd-639810-[In]	-0.15868	-0.15787
icsd-168172-[I(Immm)]	-0.15838	-0.15766
icsd-248500-[O2(mS4)]	-0.15817	-0.15834
icsd-165132-[B28]	-0.1579	-0.15905
icsd-236662-[Sn]	-0.15773	-0.15783
icsd-653719-[Bi]	-0.15773	-0.1578
icsd-56503-[GaSb]	-0.15771	-0.15784
icsd-189436-[B(tP50)]	-0.15505	-0.15577
icsd-43539-[Ga(Cmcm)]	-0.15469	-0.1582
icsd-26463-[S12]	-0.15464	-0.15645
icsd-31829-[Graphite(3R)]	-0.15419	-0.15456
icsd-104296-[Hg(LT)]	-0.15409	-0.1539
icsd-162242-[Ca(III)]	-0.15361	-0.15295
icsd-28540-[H2]	-0.15287	-0.1525
icsd-616526-[As]	-0.15277	-0.15322
icsd-653045-[Se(gamma)]	-0.1527	-0.1502
icsd-15535-[O2(hR2)]	-0.15269	-0.15382
icsd-109027-[Sr(HP)]	-0.1526	-0.15251
icsd-182732-[BN(P1)]	-0.15259	-0.15254
icsd-181082-[C(P1)]	-0.15258	-0.15249
icsd-43211-[Po(alpha)]	-0.15256	-0.15245
icsd-24892-[N2]	-0.15126	-0.15192
icsd-182587-[Nickeline-NiAs]	-0.14684	-0.14805
icsd-245950-[Ge(cF136)]	-0.1453	-0.14543
icsd-62747-[B(hR12)]	-0.14514	-0.14592
icsd-185973-[C3N2]	-0.13248	-0.13056
icsd-109028-[Bi(I4/mcm)]	-0.11996	-0.12089
icsd-88815-[Graphite(oS16)]	-0.11891	-0.12009
icsd-193439-[Graphite(2H)]	-0.11606	-0.11414
icsd-88820-[Si(HP)]	-0.11329	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.0928	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.07566	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.07007	-0.07526
icsd-167204-[Ge(hP8)]	-0.06779	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2629	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
119.304	6.0955	6.0955	3.211	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
118.9643	6.512	6.1533	3.2329	90.0	113.3176	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
283.7201	3.6024	3.6024	25.2445	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
252.1315	3.5977	6.2314	11.2465	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
472.213	7.7872	7.7872	7.7872	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5486	3.1261	3.1261	3.1261	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
131.5386	5.0857	5.0857	5.0857	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2624	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
62.9174	3.6097	3.6097	5.5756	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
7.8	6.1	6.1	0.0	0.0	0.0
6.1	7.8	6.1	0.0	0.0	0.0
6.1	6.1	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	3.5

Elastic constants [Sn]

1	2	3	4	5	6
27.2	0.0	6.7	0.0	0.0	0.0
0.0	27.2	6.7	0.0	0.0	0.0
6.7	6.7	29.7	0.0	0.0	0.0
0.0	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.0
0.0	0.0	0.0	0.0	0.0	0.4

Elastic constants [Bi]

1	2	3	4	5	6
25.3	0.0	13.6	0.0	1.8	0.0
0.0	28.6	0.1	0.0	0.0	0.0
13.6	0.1	23.9	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
1.8	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	0.7

Elastic constants [Sm]

1	2	3	4	5	6
13.2	6.1	3.3	0.8	0.0	0.0
6.1	13.2	3.3	0.0	0.0	0.0
3.3	3.3	13.5	0.0	0.0	0.0
0.8	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.8
0.0	0.0	0.0	0.0	0.8	3.4

Elastic constants [La]

1	2	3	4	5	6
13.6	6.0	4.1	0.0	0.0	0.0
6.0	13.6	4.1	0.0	0.0	0.0
4.1	4.1	14.2	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.6

Elastic constants [diamond]

1	2	3	4	5	6
1.3	1.9	1.9	0.0	0.0	0.0
1.9	1.3	1.9	0.0	0.0	0.0
1.9	1.9	1.3	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [sc]

1	2	3	4	5	6
22.2	2.3	2.3	0.0	0.0	0.0
2.3	22.2	2.3	0.0	0.0	0.0
2.3	2.3	22.2	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
7.8	4.2	4.2	0.0	0.0	0.0
4.2	7.8	4.2	0.0	0.0	0.0
4.2	4.2	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	3.9

Elastic constants [bcc]

1	2	3	4	5	6
7.8	6.1	6.1	0.0	0.0	0.0
6.1	7.8	6.1	0.0	0.0	0.0
6.1	6.1	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	3.5

Elastic constants [hcp]

1	2	3	4	5	6
13.5	5.7	4.9	0.0	0.0	0.0
5.7	13.5	4.9	0.0	0.0	0.0
4.9	4.9	14.2	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	3.7