polymlp-00180-hybrid-0007 (La-2024-06-10-hybrid)

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-161381-[K(HP)]	-4.2397	-4.24087
icsd-52916-[La]	-4.23969	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.23968	-4.241
icsd-52914-[ccp-Cu]	-4.23728	-4.23583
icsd-31829-[Graphite(3R)]	-4.23728	-4.23543
icsd-15535-[O2(hR2)]	-4.23725	-4.23557
icsd-97742-[Sb2Te3]	-4.23723	-4.236
icsd-57192-[Cs(tP8)]	-4.23723	-4.23542
icsd-194468-[I2]	-4.23722	-4.23566
icsd-168172-[I(Immm)]	-4.23719	-4.23605
icsd-104296-[Hg(LT)]	-4.23719	-4.24017
icsd-639810-[In]	-4.23717	-4.23599
icsd-182760-[C(C2/m)]	-4.23715	-4.23618
icsd-108682-[Pr(hP6)]	-4.23705	-4.24
icsd-189786-[Si(oS16)]	-4.23702	-4.23533
icsd-157920-[IrV]	-4.23688	-4.2355
icsd-248500-[O2(mS4)]	-4.23669	-4.2357
icsd-652633-[Sm]	-4.23209	-4.23468
icsd-236858-[O8]	-4.21511	-4.21127
icsd-189460-[MnP]	-4.21508	-4.21117
icsd-42679-[Sb(mP4)]	-4.215	-4.21131
icsd-31692-[Pu(mP16)]	-4.21496	-4.21114
icsd-652876-[hcp-Mg]	-4.21495	-4.2116
icsd-653381-[U]	-4.21481	-4.21111
icsd-187431-[CaHg2]	-4.21152	-4.21058
icsd-56897-[SmNiSb]	-4.21151	-4.21048
icsd-193439-[Graphite(2H)]	-4.20958	-4.21175
icsd-30606-[Se(beta)]	-4.20233	-4.20495
icsd-248474-[Pu(oF8)]	-4.18027	-4.17947
icsd-167204-[Ge(hP8)]	-4.18016	-4.18126
icsd-26482-[N2(cP8)]	-4.17934	-4.17973
icsd-27249-[CO]	-4.17929	-4.18001
icsd-52412-[Sc]	-4.15959	-4.16203
icsd-105489-[FeB]	-4.15923	-4.16688
icsd-109012-[Li(cI16)]	-4.1578	-4.16188
icsd-280872-[Ta(tP30)]	-4.15641	-4.15784
icsd-653797-[Pu(mS34)]	-4.15418	-4.14637
icsd-31170-[C(P63mc)]	-4.15155	-4.14923
icsd-162256-[Ga]	-4.15155	-4.14918
icsd-246446-[Bi(III)]	-4.15144	-4.15063
icsd-642937-[Mn(cP20)]	-4.14762	-4.1477
icsd-76041-[U(beta)]	-4.13493	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13189	-4.1337
icsd-76166-[U(beta)-CrFe]	-4.12371	-4.12415
icsd-182732-[BN(P1)]	-4.12246	-4.12219
icsd-52501-[Te(mP4)]	-4.12044	-4.12308
icsd-2091-[Se3S5]	-4.11906	-4.12551
icsd-656457-[Po(hR1)]	-4.11859	-4.11357
icsd-76156-[bcc-W]	-4.11837	-4.11318
icsd-173517-[Ge(HP)]	-4.11744	-4.11901
icsd-108326-[Cr3Si]	-4.1152	-4.11542
icsd-165132-[B28]	-4.11428	-4.11471
icsd-165725-[Co(tP28)]	-4.09547	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.0895	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08403	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08134	-4.08231
icsd-644520-[N2(epsilon)]	-4.0767	-4.0758
icsd-26463-[S12]	-4.05589	-4.06167
icsd-609832-[P(black)]	-4.00116	-4.00107
icsd-28540-[H2]	-4.00114	-4.00122
icsd-189436-[B(tP50)]	-3.98032	-3.98013
icsd-653719-[Bi]	-3.97658	-3.97936
icsd-236662-[Sn]	-3.96847	-3.96849
icsd-56503-[GaSb]	-3.96843	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95916	-3.95902
icsd-162242-[Ca(III)]	-3.95913	-3.95929
icsd-109018-[Cs(HP)]	-3.95589	-3.96098
icsd-37090-[S6]	-3.88846	-3.88578
icsd-62747-[B(hR12)]	-3.85823	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73664	-3.73622
icsd-181082-[C(P1)]	-3.73657	-3.73666
icsd-109027-[Sr(HP)]	-3.73653	-3.73656
icsd-653045-[Se(gamma)]	-3.73652	-3.73554
icsd-43211-[Po(alpha)]	-3.73651	-3.73649
icsd-616526-[As]	-3.73609	-3.73521
icsd-245956-[Ge]	-3.67552	-3.67432
icsd-185973-[C3N2]	-3.66222	-3.66104
icsd-88820-[Si(HP)]	-3.58094	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24878	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22163	-3.22274
icsd-24892-[N2]	-3.18342	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09842	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.7144	6.1722	6.1722	3.6937	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7478	4.4334	4.4334	3.7522	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.1907	3.7642	3.7642	27.2338	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.9078	3.7615	3.7615	12.071	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.759	6.6626	6.6626	6.6626	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3714	3.3132	3.3132	3.3132	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.8197	5.2755	5.2755	5.2755	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
76.2438	4.2403	4.2403	4.2403	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.0591	3.7735	3.7735	6.0866	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
51.4	0.0	15.2	0.0	0.0	0.0
0.0	51.4	15.2	0.0	0.0	0.0
15.2	15.2	56.2	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
62.5	13.6	15.1	0.0	0.0	0.0
13.6	62.5	15.1	0.0	0.0	0.0
15.1	15.1	46.1	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
51.5	10.3	12.6	2.0	0.0	0.0
10.3	51.5	12.6	0.0	0.0	0.0
12.6	12.6	64.6	0.0	0.0	0.0
2.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	2.0
0.0	0.0	0.0	0.0	2.0	20.7

Elastic constants [La]

1	2	3	4	5	6
52.3	11.2	12.6	0.0	0.0	0.0
11.2	52.3	12.6	0.0	0.0	0.0
12.6	12.6	69.7	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	15.0	0.0
0.0	0.0	0.0	0.0	0.0	20.7

Elastic constants [diamond]

1	2	3	4	5	6
29.4	28.0	28.0	0.0	0.0	0.0
28.0	29.4	28.0	0.0	0.0	0.0
28.0	28.0	29.4	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	9.5

Elastic constants [sc]

1	2	3	4	5	6
58.5	8.2	8.2	0.0	0.0	0.0
8.2	58.5	8.2	0.0	0.0	0.0
8.2	8.2	58.5	0.0	0.0	0.0
0.0	0.0	0.0	0.9	0.0	0.0
0.0	0.0	0.0	0.0	0.9	0.0
0.0	0.0	0.0	0.0	0.0	0.9

Elastic constants [fcc]

1	2	3	4	5	6
36.9	20.8	20.8	0.0	0.0	0.0
20.8	36.9	20.8	0.0	0.0	0.0
20.8	20.8	36.9	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	23.5

Elastic constants [bcc]

1	2	3	4	5	6
0.0	32.6	32.6	0.0	0.0	0.0
32.6	0.0	32.6	0.0	0.0	0.0
32.6	32.6	0.0	0.0	0.0	0.0
0.0	0.0	0.0	13.5	0.0	0.0
0.0	0.0	0.0	0.0	13.5	0.0
0.0	0.0	0.0	0.0	0.0	13.5

Elastic constants [hcp]

1	2	3	4	5	6
49.1	9.2	13.3	0.0	0.0	0.0
9.2	49.1	13.3	0.0	0.0	0.0
13.3	13.3	58.8	0.0	0.0	0.0
0.0	0.0	0.0	8.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	19.9