polymlp-00043 (Mg-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-236858-[O8]	-1.50547	-1.50441
icsd-652876-[hcp-Mg]	-1.50546	-1.50446
icsd-653381-[U]	-1.50539	-1.50437
icsd-31692-[Pu(mP16)]	-1.50537	-1.50444
icsd-652633-[Sm]	-1.50181	-1.50287
icsd-161381-[K(HP)]	-1.49984	-1.49883
icsd-52916-[La]	-1.49979	-1.49877
icsd-639810-[In]	-1.49306	-1.492
icsd-52914-[ccp-Cu]	-1.49306	-1.49216
icsd-104296-[Hg(LT)]	-1.49305	-1.49275
icsd-15535-[O2(hR2)]	-1.49305	-1.49178
icsd-52501-[Te(mP4)]	-1.49303	-1.49199
icsd-168172-[I(Immm)]	-1.49302	-1.49213
icsd-189786-[Si(oS16)]	-1.49298	-1.49194
icsd-108682-[Pr(hP6)]	-1.49294	-1.49292
icsd-248500-[O2(mS4)]	-1.49289	-1.4921
icsd-157920-[IrV]	-1.48174	-1.48405
icsd-109012-[Li(cI16)]	-1.47788	-1.47763
icsd-245956-[Ge]	-1.47741	-1.47599
icsd-43216-[Sn(tI2)]	-1.47701	-1.47602
icsd-648333-[Pa]	-1.477	-1.47601
icsd-246446-[Bi(III)]	-1.47699	-1.47589
icsd-105489-[FeB]	-1.47696	-1.47748
icsd-52412-[Sc]	-1.4769	-1.47479
icsd-97742-[Sb2Te3]	-1.47675	-1.477
icsd-76156-[bcc-W]	-1.47668	-1.47665
icsd-194468-[I2]	-1.47668	-1.47744
icsd-656457-[Po(hR1)]	-1.47667	-1.47575
icsd-31829-[Graphite(3R)]	-1.47666	-1.47574
icsd-644520-[N2(epsilon)]	-1.47665	-1.47582
icsd-642937-[Mn(cP20)]	-1.47558	-1.47359
icsd-76166-[U(beta)-CrFe]	-1.4719	-1.4725
icsd-76041-[U(beta)]	-1.47182	-1.47238
icsd-280872-[Ta(tP30)]	-1.4718	-1.47243
icsd-182760-[C(C2/m)]	-1.47133	-1.47103
icsd-108326-[Cr3Si]	-1.46086	-1.46102
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.45945	-1.45955
icsd-248474-[Pu(oF8)]	-1.45865	-1.45777
icsd-30606-[Se(beta)]	-1.45274	-1.45306
icsd-56897-[SmNiSb]	-1.44814	-1.44862
icsd-187431-[CaHg2]	-1.44811	-1.44862
icsd-653797-[Pu(mS34)]	-1.44638	-1.44899
icsd-165725-[Co(tP28)]	-1.43428	-1.43304
icsd-189436-[B(tP50)]	-1.41971	-1.42017
icsd-2091-[Se3S5]	-1.41287	-1.41489
icsd-57192-[Cs(tP8)]	-1.39092	-1.3906
icsd-43539-[Ga(Cmcm)]	-1.39009	-1.38667
icsd-37090-[S6]	-1.3868	-1.38985
icsd-24892-[N2]	-1.38181	-1.3824
icsd-609832-[P(black)]	-1.36685	-1.36633
icsd-43251-[S8(Fddd)]	-1.35535	-1.35595
icsd-189460-[MnP]	-1.31534	-1.31494
icsd-42679-[Sb(mP4)]	-1.30118	-1.30258
icsd-165132-[B28]	-1.29523	-1.29581
icsd-109018-[Cs(HP)]	-1.2807	-1.28076
icsd-109035-[Ca.15Sn.85]	-1.27606	-1.27467
icsd-162242-[Ca(III)]	-1.27605	-1.2749
icsd-162256-[Ga]	-1.24715	-1.24802
icsd-653719-[Bi]	-1.23504	-1.23567
icsd-56503-[GaSb]	-1.23503	-1.23535
icsd-236662-[Sn]	-1.235	-1.23531
icsd-62747-[B(hR12)]	-1.20355	-1.20064
icsd-188336-[(Ca8)xCa2]	-1.20039	-1.19989
icsd-182587-[Nickeline-NiAs]	-1.18393	-1.184
icsd-109028-[Bi(I4/mcm)]	-1.14831	-1.14641
icsd-26482-[N2(cP8)]	-1.12359	-1.12297
icsd-616526-[As]	-1.12351	-1.12282
icsd-27249-[CO]	-1.12349	-1.12287
icsd-181082-[C(P1)]	-1.12347	-1.12364
icsd-182732-[BN(P1)]	-1.12347	-1.12285
icsd-109027-[Sr(HP)]	-1.12347	-1.12364
icsd-28540-[H2]	-1.12346	-1.12425
icsd-43211-[Po(alpha)]	-1.12346	-1.12363
icsd-653045-[Se(gamma)]	-1.12342	-1.12278
icsd-26463-[S12]	-1.05913	-1.05966
icsd-185973-[C3N2]	-1.05281	-1.04924
icsd-31170-[C(P63mc)]	-0.9964	-0.99672
icsd-193439-[Graphite(2H)]	-0.9964	-0.99672
icsd-88820-[Si(HP)]	-0.89316	-0.89228
icsd-173517-[Ge(HP)]	-0.82237	-0.81699
icsd-30101-[Wurtzite-ZnS(2H)]	-0.73656	-0.73814
icsd-167204-[Ge(hP8)]	-0.73277	-0.73337
icsd-41979-[Diamond-C(cF8)]	-0.72941	-0.72922
icsd-245950-[Ge(cF136)]	-0.72288	-0.7233
icsd-181908-[Si(I4/mmm)]	-0.71864	-0.71938
icsd-88815-[Graphite(oS16)]	-0.65949	-0.66157

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.7269	3.6509	3.6509	3.4307	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
102.3941	5.8126	5.8126	3.0307	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.1782	4.5173	4.5173	4.5173	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
206.2442	3.195	3.195	23.329	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
91.7606	3.1953	3.1953	10.3777	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
322.4562	6.8574	6.8574	6.8574	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.4866	3.0179	3.0179	3.0179	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.1783	4.5173	4.5173	4.5173	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.6795	3.5747	3.5747	3.5747	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.7429	3.1944	3.1944	5.1763	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
32.6	39.6	34.4	0.0	0.0	0.0
39.6	32.6	34.4	0.0	0.0	0.0
34.4	34.4	42.0	0.0	0.0	0.0
0.0	0.0	0.0	32.8	0.0	0.0
0.0	0.0	0.0	0.0	32.8	0.0
0.0	0.0	0.0	0.0	0.0	33.1

Elastic constants [Sn]

1	2	3	4	5	6
61.0	5.2	6.3	0.0	0.0	0.0
5.2	61.0	6.3	0.0	0.0	0.0
6.3	6.3	70.7	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 [Bi]

1	2	3	4	5	6
42.3	26.5	26.5	0.0	0.0	0.0
26.5	42.3	26.5	0.0	0.0	0.0
26.5	26.5	42.3	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

Elastic constants [Sm]

1	2	3	4	5	6
66.2	23.8	19.5	2.4	0.0	0.0
23.8	66.2	19.5	0.0	0.0	0.0
19.5	19.5	65.8	0.0	0.0	0.0
2.4	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	2.4
0.0	0.0	0.0	0.0	2.4	21.2

Elastic constants [La]

1	2	3	4	5	6
64.2	23.2	18.7	0.0	0.0	0.0
23.2	64.2	18.7	0.0	0.0	0.0
18.7	18.7	65.7	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	20.5

Elastic constants [diamond]

1	2	3	4	5	6
4.8	15.4	15.4	0.0	0.0	0.0
15.4	4.8	15.4	0.0	0.0	0.0
15.4	15.4	4.8	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

Elastic constants [sc]

1	2	3	4	5	6
60.1	4.6	4.6	0.0	0.0	0.0
4.6	60.1	4.6	0.0	0.0	0.0
4.6	4.6	60.1	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
42.3	26.5	26.5	0.0	0.0	0.0
26.5	42.3	26.5	0.0	0.0	0.0
26.5	26.5	42.3	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

Elastic constants [bcc]

1	2	3	4	5	6
31.8	36.4	36.4	0.0	0.0	0.0
36.4	31.8	36.4	0.0	0.0	0.0
36.4	36.4	31.8	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	33.1

Elastic constants [hcp]

1	2	3	4	5	6
70.2	25.0	20.9	0.0	0.0	0.0
25.0	70.2	20.9	0.0	0.0	0.0
20.9	20.9	65.8	0.0	0.0	0.0
0.0	0.0	0.0	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.0	0.0
0.0	0.0	0.0	0.0	0.0	22.6