polymlp-00137 (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)]	-0.17678	-0.17793
icsd-31692-[Pu(mP16)]	-0.17541	-0.17589
icsd-652876-[hcp-Mg]	-0.17494	-0.17544
icsd-653381-[U]	-0.17392	-0.17433
icsd-652633-[Sm]	-0.17359	-0.17304
icsd-30606-[Se(beta)]	-0.17337	-0.17706
icsd-76041-[U(beta)]	-0.17293	-0.17489
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17266	-0.17263
icsd-642937-[Mn(cP20)]	-0.17229	-0.17362
icsd-52916-[La]	-0.17165	-0.17143
icsd-161381-[K(HP)]	-0.17162	-0.17142
icsd-109012-[Li(cI16)]	-0.17143	-0.1698
icsd-182760-[C(C2/m)]	-0.17134	-0.17271
icsd-31170-[C(P63mc)]	-0.17034	-0.17012
icsd-105489-[FeB]	-0.17033	-0.16877
icsd-653797-[Pu(mS34)]	-0.17025	-0.17076
icsd-76166-[U(beta)-CrFe]	-0.17024	-0.17001
icsd-280872-[Ta(tP30)]	-0.17018	-0.16994
icsd-26482-[N2(cP8)]	-0.16922	-0.16986
icsd-52412-[Sc]	-0.16912	-0.17071
icsd-56897-[SmNiSb]	-0.16909	-0.1693
icsd-97742-[Sb2Te3]	-0.16904	-0.16926
icsd-187431-[CaHg2]	-0.16902	-0.16925
icsd-648333-[Pa]	-0.16877	-0.16925
icsd-173517-[Ge(HP)]	-0.16865	-0.16988
icsd-656457-[Po(hR1)]	-0.16857	-0.16855
icsd-157920-[IrV]	-0.16854	-0.1683
icsd-245956-[Ge]	-0.16853	-0.16954
icsd-194468-[I2]	-0.1682	-0.16965
icsd-644520-[N2(epsilon)]	-0.16818	-0.16926
icsd-76156-[bcc-W]	-0.16803	-0.16861
icsd-246446-[Bi(III)]	-0.16796	-0.16852
icsd-43216-[Sn(tI2)]	-0.16767	-0.16827
icsd-165725-[Co(tP28)]	-0.16642	-0.16719
icsd-108682-[Pr(hP6)]	-0.16539	-0.16411
icsd-52501-[Te(mP4)]	-0.16517	-0.16544
icsd-108326-[Cr3Si]	-0.16453	-0.16451
icsd-57192-[Cs(tP8)]	-0.16391	-0.16471
icsd-43251-[S8(Fddd)]	-0.16359	-0.16379
icsd-2091-[Se3S5]	-0.16284	-0.1635
icsd-248474-[Pu(oF8)]	-0.16166	-0.1635
icsd-37090-[S6]	-0.16166	-0.15868
icsd-52914-[ccp-Cu]	-0.16104	-0.15948
icsd-43539-[Ga(Cmcm)]	-0.16083	-0.1582
icsd-609832-[P(black)]	-0.16075	-0.16126
icsd-109018-[Cs(HP)]	-0.16034	-0.15882
icsd-109035-[Ca.15Sn.85]	-0.16006	-0.15975
icsd-162256-[Ga]	-0.15998	-0.1595
icsd-639810-[In]	-0.15904	-0.15787
icsd-189460-[MnP]	-0.159	-0.16148
icsd-168172-[I(Immm)]	-0.1588	-0.15766
icsd-248500-[O2(mS4)]	-0.15817	-0.15834
icsd-653719-[Bi]	-0.15809	-0.1578
icsd-56503-[GaSb]	-0.15799	-0.15784
icsd-236662-[Sn]	-0.15799	-0.15783
icsd-42679-[Sb(mP4)]	-0.15755	-0.16057
icsd-165132-[B28]	-0.15677	-0.15905
icsd-189436-[B(tP50)]	-0.15563	-0.15577
icsd-26463-[S12]	-0.155	-0.15645
icsd-31829-[Graphite(3R)]	-0.15429	-0.15456
icsd-162242-[Ca(III)]	-0.15413	-0.15295
icsd-24892-[N2]	-0.15405	-0.15192
icsd-104296-[Hg(LT)]	-0.15394	-0.1539
icsd-653045-[Se(gamma)]	-0.15287	-0.1502
icsd-28540-[H2]	-0.15263	-0.1525
icsd-616526-[As]	-0.15254	-0.15322
icsd-15535-[O2(hR2)]	-0.15243	-0.15382
icsd-109027-[Sr(HP)]	-0.15233	-0.15251
icsd-182732-[BN(P1)]	-0.15232	-0.15254
icsd-181082-[C(P1)]	-0.15231	-0.15249
icsd-43211-[Po(alpha)]	-0.15229	-0.15245
icsd-182587-[Nickeline-NiAs]	-0.15055	-0.14805
icsd-62747-[B(hR12)]	-0.14588	-0.14592
icsd-245950-[Ge(cF136)]	-0.14534	-0.14543
icsd-185973-[C3N2]	-0.13358	-0.13056
icsd-109028-[Bi(I4/mcm)]	-0.12407	-0.12089
icsd-193439-[Graphite(2H)]	-0.11756	-0.11414
icsd-88815-[Graphite(oS16)]	-0.11484	-0.12009
icsd-88820-[Si(HP)]	-0.11235	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.08972	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.07557	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.07258	-0.07526
icsd-167204-[Ge(hP8)]	-0.06892	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.348	3.9006	3.9006	3.9006	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
119.7165	6.111	6.111	3.2057	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
119.022	6.5078	6.1534	3.2208	90.0	112.6567	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
282.5594	3.604	3.604	25.1193	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.0248	3.5929	3.5929	11.2726	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
460.5778	7.7227	7.7227	7.7227	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5595	3.1264	3.1264	3.1264	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.892	5.0774	5.0774	5.0774	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.348	3.9006	3.9006	3.9006	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.9663	3.6049	6.2439	5.5963	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
7.8	6.4	6.4	0.0	0.0	0.0
6.4	7.8	6.4	0.0	0.0	0.0
6.4	6.4	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	3.2

Elastic constants [Sn]

1	2	3	4	5	6
22.0	0.0	3.2	0.0	0.0	0.0
0.0	22.0	3.2	0.0	0.0	0.0
3.2	3.2	24.0	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	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
18.8	0.0	9.3	0.0	2.4	0.0
0.0	23.3	0.0	0.0	0.0	0.0
9.3	0.0	19.1	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
2.4	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	0.4

Elastic constants [Sm]

1	2	3	4	5	6
12.7	7.2	5.4	0.3	0.0	0.0
7.2	12.7	5.4	0.0	0.0	0.0
5.4	5.4	9.7	0.0	0.0	0.0
0.3	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.3
0.0	0.0	0.0	0.0	0.3	2.8

Elastic constants [La]

1	2	3	4	5	6
12.2	6.7	5.3	0.0	0.0	0.0
6.7	12.2	5.3	0.0	0.0	0.0
5.3	5.3	10.4	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	2.8

Elastic constants [diamond]

1	2	3	4	5	6
2.6	2.7	2.7	0.0	0.0	0.0
2.7	2.6	2.7	0.0	0.0	0.0
2.7	2.7	2.6	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 [sc]

1	2	3	4	5	6
23.6	3.5	3.5	0.0	0.0	0.0
3.5	23.6	3.5	0.0	0.0	0.0
3.5	3.5	23.6	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
6.9	4.9	4.9	0.0	0.0	0.0
4.9	6.9	4.9	0.0	0.0	0.0
4.9	4.9	6.9	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	2.5

Elastic constants [bcc]

1	2	3	4	5	6
7.8	6.4	6.4	0.0	0.0	0.0
6.4	7.8	6.4	0.0	0.0	0.0
6.4	6.4	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	3.2

Elastic constants [hcp]

1	2	3	4	5	6
13.8	8.3	6.6	0.0	0.0	0.0
8.3	13.8	6.6	0.0	0.0	0.0
6.6	6.6	10.7	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	0.0
0.0	0.0	0.0	0.0	0.0	2.8