polymlp-00135 (Na-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-652876-[hcp-Mg]	-1.08864	-1.08803
icsd-161381-[K(HP)]	-1.08855	-1.08796
icsd-652633-[Sm]	-1.08852	-1.08787
icsd-52914-[ccp-Cu]	-1.08848	-1.08793
icsd-104296-[Hg(LT)]	-1.08848	-1.08837
icsd-52916-[La]	-1.08846	-1.08791
icsd-182587-[Nickeline-NiAs]	-1.08846	-1.08776
icsd-168172-[I(Immm)]	-1.08843	-1.08798
icsd-653381-[U]	-1.08836	-1.0886
icsd-189786-[Si(oS16)]	-1.0882	-1.08878
icsd-108682-[Pr(hP6)]	-1.08804	-1.08794
icsd-57192-[Cs(tP8)]	-1.08788	-1.08822
icsd-639810-[In]	-1.08782	-1.08806
icsd-31692-[Pu(mP16)]	-1.08778	-1.08779
icsd-76156-[bcc-W]	-1.08777	-1.08764
icsd-656457-[Po(hR1)]	-1.08772	-1.08843
icsd-31829-[Graphite(3R)]	-1.08765	-1.08856
icsd-97742-[Sb2Te3]	-1.0876	-1.0885
icsd-248500-[O2(mS4)]	-1.08751	-1.0875
icsd-648333-[Pa]	-1.0875	-1.08749
icsd-105489-[FeB]	-1.08745	-1.08731
icsd-194468-[I2]	-1.08744	-1.08813
icsd-43216-[Sn(tI2)]	-1.08735	-1.08742
icsd-52412-[Sc]	-1.08722	-1.08763
icsd-246446-[Bi(III)]	-1.08712	-1.08729
icsd-157920-[IrV]	-1.08682	-1.08709
icsd-109012-[Li(cI16)]	-1.0859	-1.08606
icsd-30606-[Se(beta)]	-1.08172	-1.08133
icsd-248474-[Pu(oF8)]	-1.08025	-1.08018
icsd-76166-[U(beta)-CrFe]	-1.0777	-1.07805
icsd-187431-[CaHg2]	-1.07766	-1.07758
icsd-56897-[SmNiSb]	-1.07766	-1.07754
icsd-280872-[Ta(tP30)]	-1.07762	-1.07795
icsd-76041-[U(beta)]	-1.0776	-1.07795
icsd-642937-[Mn(cP20)]	-1.07665	-1.0775
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.0755	-1.07642
icsd-108326-[Cr3Si]	-1.0738	-1.07382
icsd-653797-[Pu(mS34)]	-1.07158	-1.07146
icsd-52501-[Te(mP4)]	-1.06503	-1.06468
icsd-165725-[Co(tP28)]	-1.0563	-1.05563
icsd-609832-[P(black)]	-1.05132	-1.05072
icsd-43539-[Ga(Cmcm)]	-1.0511	-1.05041
icsd-37090-[S6]	-1.03381	-1.03364
icsd-182760-[C(C2/m)]	-1.02646	-1.02686
icsd-165132-[B28]	-1.02641	-1.02596
icsd-109035-[Ca.15Sn.85]	-1.02215	-1.02116
icsd-42679-[Sb(mP4)]	-1.01731	-1.01633
icsd-109018-[Cs(HP)]	-1.01662	-1.01658
icsd-653719-[Bi]	-1.01523	-1.01507
icsd-56503-[GaSb]	-1.01494	-1.01521
icsd-236662-[Sn]	-1.01487	-1.01517
icsd-189460-[MnP]	-1.01287	-1.01169
icsd-162256-[Ga]	-1.0082	-1.00851
icsd-43251-[S8(Fddd)]	-0.99479	-0.99471
icsd-2091-[Se3S5]	-0.9885	-0.98846
icsd-616526-[As]	-0.96917	-0.96851
icsd-43211-[Po(alpha)]	-0.96892	-0.96801
icsd-109027-[Sr(HP)]	-0.96892	-0.96801
icsd-162242-[Ca(III)]	-0.96892	-0.96848
icsd-181082-[C(P1)]	-0.96883	-0.9679
icsd-182732-[BN(P1)]	-0.96879	-0.97003
icsd-653045-[Se(gamma)]	-0.96877	-0.96875
icsd-173517-[Ge(HP)]	-0.93877	-0.93817
icsd-109028-[Bi(I4/mcm)]	-0.93293	-0.93288
icsd-185973-[C3N2]	-0.91099	-0.91369
icsd-26463-[S12]	-0.90459	-0.905
icsd-245956-[Ge]	-0.90147	-0.90097
icsd-28540-[H2]	-0.88872	-0.88898
icsd-31170-[C(P63mc)]	-0.88792	-0.88789
icsd-193439-[Graphite(2H)]	-0.88768	-0.88765
icsd-88820-[Si(HP)]	-0.8699	-0.86964
icsd-62747-[B(hR12)]	-0.84954	-0.85008
icsd-188336-[(Ca8)xCa2]	-0.84144	-0.84157
icsd-88815-[Graphite(oS16)]	-0.84134	-0.84131
icsd-189436-[B(tP50)]	-0.80028	-0.80005
icsd-30101-[Wurtzite-ZnS(2H)]	-0.74968	-0.74958
icsd-167204-[Ge(hP8)]	-0.7486	-0.74864
icsd-41979-[Diamond-C(cF8)]	-0.74759	-0.74778
icsd-181908-[Si(I4/mmm)]	-0.73186	-0.73223
icsd-245950-[Ge(cF136)]	-0.72951	-0.72845
icsd-24892-[N2]	0.43515	0.43502
icsd-15535-[O2(hR2)]	0.43736	0.43812
icsd-236858-[O8]	0.43911	0.43914
icsd-644520-[N2(epsilon)]	0.4611	0.46153
icsd-26482-[N2(cP8)]	0.48669	0.48662
icsd-27249-[CO]	0.48689	0.48683

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7	4.1926	4.1926	4.1927	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
153.2257	6.5707	6.5707	3.5491	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.6998	4.1927	4.1927	4.1927	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
332.4634	3.74	3.74	27.4454	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.7643	3.7395	3.7395	12.2015	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
435.1094	7.5776	7.5776	7.5776	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.5547	3.4072	3.4072	3.4072	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.7251	5.2863	5.2863	5.2863	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.6998	4.1927	4.1927	4.1927	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.8917	3.7407	3.7407	6.0976	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
8.8	7.6	7.6	0.0	0.0	0.0
7.6	8.8	7.6	0.0	0.0	0.0
7.6	7.6	8.8	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	6.2

Elastic constants [Sn]

1	2	3	4	5	6
20.2	0.0	1.7	0.0	0.0	0.0
0.0	20.2	1.7	0.0	0.0	0.0
1.7	1.7	18.1	0.0	0.0	0.0
0.0	0.0	0.0	0.4	0.0	0.0
0.0	0.0	0.0	0.0	0.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
14.4	2.0	7.6	0.0	0.0	0.0
2.0	14.4	7.6	0.0	0.0	0.0
7.6	7.6	8.8	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	0.6

Elastic constants [Sm]

1	2	3	4	5	6
14.0	5.4	4.0	0.8	0.0	0.0
5.4	14.0	4.0	0.0	0.0	0.0
4.0	4.0	15.7	0.0	0.0	0.0
0.8	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.8
0.0	0.0	0.0	0.0	0.8	4.3

Elastic constants [La]

1	2	3	4	5	6
14.0	5.4	4.0	0.0	0.0	0.0
5.4	14.0	4.0	0.0	0.0	0.0
4.0	4.0	15.7	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
0.0	0.0	0.0	0.0	0.0	4.3

Elastic constants [diamond]

1	2	3	4	5	6
0.2	4.3	4.3	0.0	0.0	0.0
4.3	0.2	4.3	0.0	0.0	0.0
4.3	4.3	0.2	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	1.7

Elastic constants [sc]

1	2	3	4	5	6
21.3	0.0	0.0	0.0	0.0	0.0
0.0	21.3	0.0	0.0	0.0	0.0
0.0	0.0	21.3	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
9.1	7.2	7.2	0.0	0.0	0.0
7.2	9.1	7.2	0.0	0.0	0.0
7.2	7.2	9.1	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	5.9

Elastic constants [bcc]

1	2	3	4	5	6
8.8	7.6	7.6	0.0	0.0	0.0
7.6	8.8	7.6	0.0	0.0	0.0
7.6	7.6	8.8	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	6.2

Elastic constants [hcp]

1	2	3	4	5	6
14.1	5.5	4.1	0.0	0.0	0.0
5.5	14.1	4.1	0.0	0.0	0.0
4.1	4.1	15.7	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	4.3