polymlp-00067 (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]	-1.50561	-1.50441
icsd-652876-[hcp-Mg]	-1.50561	-1.50446
icsd-653381-[U]	-1.50554	-1.50437
icsd-31692-[Pu(mP16)]	-1.50552	-1.50444
icsd-652633-[Sm]	-1.50164	-1.50287
icsd-161381-[K(HP)]	-1.49956	-1.49883
icsd-52916-[La]	-1.49952	-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)]	-1.49304	-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)]	-1.4929	-1.4921
icsd-157920-[IrV]	-1.48225	-1.48405
icsd-109012-[Li(cI16)]	-1.47827	-1.47763
icsd-245956-[Ge]	-1.47766	-1.47599
icsd-246446-[Bi(III)]	-1.47722	-1.47589
icsd-43216-[Sn(tI2)]	-1.4772	-1.47602
icsd-52412-[Sc]	-1.47719	-1.47479
icsd-648333-[Pa]	-1.47719	-1.47601
icsd-105489-[FeB]	-1.47715	-1.47748
icsd-97742-[Sb2Te3]	-1.47683	-1.477
icsd-76156-[bcc-W]	-1.47674	-1.47665
icsd-194468-[I2]	-1.47674	-1.47744
icsd-656457-[Po(hR1)]	-1.47674	-1.47575
icsd-31829-[Graphite(3R)]	-1.47673	-1.47574
icsd-644520-[N2(epsilon)]	-1.47672	-1.47582
icsd-642937-[Mn(cP20)]	-1.47504	-1.47359
icsd-76166-[U(beta)-CrFe]	-1.47212	-1.4725
icsd-76041-[U(beta)]	-1.47203	-1.47238
icsd-280872-[Ta(tP30)]	-1.47202	-1.47243
icsd-182760-[C(C2/m)]	-1.47135	-1.47103
icsd-108326-[Cr3Si]	-1.46095	-1.46102
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.45945	-1.45955
icsd-248474-[Pu(oF8)]	-1.4587	-1.45777
icsd-30606-[Se(beta)]	-1.45252	-1.45306
icsd-56897-[SmNiSb]	-1.44828	-1.44862
icsd-187431-[CaHg2]	-1.44825	-1.44862
icsd-653797-[Pu(mS34)]	-1.44676	-1.44899
icsd-165725-[Co(tP28)]	-1.43413	-1.43304
icsd-189436-[B(tP50)]	-1.41937	-1.42017
icsd-2091-[Se3S5]	-1.41322	-1.41489
icsd-57192-[Cs(tP8)]	-1.39157	-1.3906
icsd-43539-[Ga(Cmcm)]	-1.3891	-1.38667
icsd-37090-[S6]	-1.38878	-1.38985
icsd-24892-[N2]	-1.38144	-1.3824
icsd-609832-[P(black)]	-1.36703	-1.36633
icsd-43251-[S8(Fddd)]	-1.35526	-1.35595
icsd-189460-[MnP]	-1.31538	-1.31494
icsd-42679-[Sb(mP4)]	-1.30193	-1.30258
icsd-165132-[B28]	-1.29539	-1.29581
icsd-109018-[Cs(HP)]	-1.28006	-1.28076
icsd-109035-[Ca.15Sn.85]	-1.27617	-1.27467
icsd-162242-[Ca(III)]	-1.27616	-1.2749
icsd-162256-[Ga]	-1.24729	-1.24802
icsd-653719-[Bi]	-1.23538	-1.23567
icsd-56503-[GaSb]	-1.23537	-1.23535
icsd-236662-[Sn]	-1.23533	-1.23531
icsd-62747-[B(hR12)]	-1.20228	-1.20064
icsd-188336-[(Ca8)xCa2]	-1.20031	-1.19989
icsd-182587-[Nickeline-NiAs]	-1.184	-1.184
icsd-109028-[Bi(I4/mcm)]	-1.14827	-1.14641
icsd-26482-[N2(cP8)]	-1.12355	-1.12297
icsd-616526-[As]	-1.12348	-1.12282
icsd-27249-[CO]	-1.12345	-1.12287
icsd-181082-[C(P1)]	-1.12343	-1.12364
icsd-182732-[BN(P1)]	-1.12343	-1.12285
icsd-109027-[Sr(HP)]	-1.12343	-1.12364
icsd-28540-[H2]	-1.12342	-1.12425
icsd-43211-[Po(alpha)]	-1.12342	-1.12363
icsd-653045-[Se(gamma)]	-1.12338	-1.12278
icsd-26463-[S12]	-1.05968	-1.05966
icsd-185973-[C3N2]	-1.05187	-1.04924
icsd-31170-[C(P63mc)]	-0.99659	-0.99672
icsd-193439-[Graphite(2H)]	-0.99659	-0.99672
icsd-88820-[Si(HP)]	-0.89313	-0.89228
icsd-173517-[Ge(HP)]	-0.8208	-0.81699
icsd-30101-[Wurtzite-ZnS(2H)]	-0.73681	-0.73814
icsd-167204-[Ge(hP8)]	-0.733	-0.73337
icsd-41979-[Diamond-C(cF8)]	-0.7295	-0.72922
icsd-245950-[Ge(cF136)]	-0.72286	-0.7233
icsd-181908-[Si(I4/mmm)]	-0.71859	-0.71938
icsd-88815-[Graphite(oS16)]	-0.65872	-0.66157

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.739	3.6615	3.6615	3.4118	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
102.5514	5.8169	5.8169	3.0309	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.1614	4.517	4.517	4.517	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
206.2022	3.1933	3.1933	23.3498	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
91.7703	3.1938	3.1938	10.3887	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
322.4623	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
27.4879	3.018	3.018	3.018	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.1614	4.517	4.517	4.517	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.6731	3.5745	3.5745	3.5745	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.6959	3.1923	3.1923	5.1777	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
33.9	40.6	35.4	0.0	0.0	0.0
40.6	33.9	35.4	0.0	0.0	0.0
35.4	35.4	43.8	0.0	0.0	0.0
0.0	0.0	0.0	32.7	0.0	0.0
0.0	0.0	0.0	0.0	32.7	0.0
0.0	0.0	0.0	0.0	0.0	32.5

Elastic constants [Sn]

1	2	3	4	5	6
62.0	6.9	9.3	0.0	0.0	0.0
6.9	62.0	9.3	0.0	0.0	0.0
9.3	9.3	72.9	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
43.9	28.2	28.2	0.0	0.0	0.0
28.2	43.9	28.2	0.0	0.0	0.0
28.2	28.2	43.9	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	23.8

Elastic constants [Sm]

1	2	3	4	5	6
65.4	22.3	19.0	2.4	0.0	0.0
22.3	65.4	19.0	0.0	0.0	0.0
19.0	19.0	68.1	0.0	0.0	0.0
2.4	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	2.4
0.0	0.0	0.0	0.0	2.4	21.6

Elastic constants [La]

1	2	3	4	5	6
64.2	22.6	19.0	0.0	0.0	0.0
22.6	64.2	19.0	0.0	0.0	0.0
19.0	19.0	68.2	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	20.8

Elastic constants [diamond]

1	2	3	4	5	6
4.8	15.2	15.2	0.0	0.0	0.0
15.2	4.8	15.2	0.0	0.0	0.0
15.2	15.2	4.8	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	8.5

Elastic constants [sc]

1	2	3	4	5	6
59.0	3.3	3.3	0.0	0.0	0.0
3.3	59.0	3.3	0.0	0.0	0.0
3.3	3.3	59.0	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
43.9	28.2	28.2	0.0	0.0	0.0
28.2	43.9	28.2	0.0	0.0	0.0
28.2	28.2	43.9	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	23.8

Elastic constants [bcc]

1	2	3	4	5	6
32.4	37.3	37.3	0.0	0.0	0.0
37.3	32.4	37.3	0.0	0.0	0.0
37.3	37.3	32.4	0.0	0.0	0.0
0.0	0.0	0.0	32.5	0.0	0.0
0.0	0.0	0.0	0.0	32.5	0.0
0.0	0.0	0.0	0.0	0.0	32.5

Elastic constants [hcp]

1	2	3	4	5	6
67.9	21.7	19.0	0.0	0.0	0.0
21.7	67.9	19.0	0.0	0.0	0.0
19.0	19.0	67.6	0.0	0.0	0.0
0.0	0.0	0.0	19.1	0.0	0.0
0.0	0.0	0.0	0.0	19.1	0.0
0.0	0.0	0.0	0.0	0.0	23.1