polymlp-00180 (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)]	-4.23967	-4.24087
icsd-52916-[La]	-4.23966	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.23965	-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-57192-[Cs(tP8)]	-4.23722	-4.23542
icsd-97742-[Sb2Te3]	-4.23722	-4.236
icsd-194468-[I2]	-4.23722	-4.23566
icsd-168172-[I(Immm)]	-4.2372	-4.23605
icsd-639810-[In]	-4.23718	-4.23599
icsd-104296-[Hg(LT)]	-4.23718	-4.24017
icsd-182760-[C(C2/m)]	-4.23714	-4.23618
icsd-108682-[Pr(hP6)]	-4.23704	-4.24
icsd-189786-[Si(oS16)]	-4.23699	-4.23533
icsd-157920-[IrV]	-4.23682	-4.2355
icsd-248500-[O2(mS4)]	-4.23661	-4.2357
icsd-652633-[Sm]	-4.23231	-4.23468
icsd-236858-[O8]	-4.21518	-4.21127
icsd-189460-[MnP]	-4.21515	-4.21117
icsd-42679-[Sb(mP4)]	-4.21515	-4.21131
icsd-31692-[Pu(mP16)]	-4.21513	-4.21114
icsd-652876-[hcp-Mg]	-4.215	-4.2116
icsd-653381-[U]	-4.21489	-4.21111
icsd-56897-[SmNiSb]	-4.211	-4.21048
icsd-187431-[CaHg2]	-4.21099	-4.21058
icsd-193439-[Graphite(2H)]	-4.20835	-4.21175
icsd-30606-[Se(beta)]	-4.20129	-4.20495
icsd-167204-[Ge(hP8)]	-4.1819	-4.18126
icsd-248474-[Pu(oF8)]	-4.18078	-4.17947
icsd-26482-[N2(cP8)]	-4.17906	-4.17973
icsd-27249-[CO]	-4.17901	-4.18001
icsd-109012-[Li(cI16)]	-4.15992	-4.16188
icsd-52412-[Sc]	-4.15875	-4.16203
icsd-105489-[FeB]	-4.15844	-4.16688
icsd-653797-[Pu(mS34)]	-4.15513	-4.14637
icsd-642937-[Mn(cP20)]	-4.15347	-4.1477
icsd-280872-[Ta(tP30)]	-4.15292	-4.15784
icsd-162256-[Ga]	-4.15193	-4.14918
icsd-31170-[C(P63mc)]	-4.15192	-4.14923
icsd-246446-[Bi(III)]	-4.15185	-4.15063
icsd-76041-[U(beta)]	-4.13318	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13282	-4.1337
icsd-76166-[U(beta)-CrFe]	-4.1252	-4.12415
icsd-182732-[BN(P1)]	-4.12174	-4.12219
icsd-2091-[Se3S5]	-4.11961	-4.12551
icsd-656457-[Po(hR1)]	-4.11936	-4.11357
icsd-76156-[bcc-W]	-4.11932	-4.11318
icsd-173517-[Ge(HP)]	-4.11885	-4.11901
icsd-52501-[Te(mP4)]	-4.11821	-4.12308
icsd-108326-[Cr3Si]	-4.11527	-4.11542
icsd-165132-[B28]	-4.11482	-4.11471
icsd-165725-[Co(tP28)]	-4.09688	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.08985	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08329	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.0809	-4.08231
icsd-644520-[N2(epsilon)]	-4.07569	-4.0758
icsd-26463-[S12]	-4.05493	-4.06167
icsd-609832-[P(black)]	-4.00145	-4.00107
icsd-28540-[H2]	-4.00141	-4.00122
icsd-189436-[B(tP50)]	-3.98071	-3.98013
icsd-653719-[Bi]	-3.97623	-3.97936
icsd-236662-[Sn]	-3.96865	-3.96849
icsd-56503-[GaSb]	-3.96861	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95977	-3.95902
icsd-162242-[Ca(III)]	-3.95973	-3.95929
icsd-109018-[Cs(HP)]	-3.956	-3.96098
icsd-37090-[S6]	-3.89015	-3.88578
icsd-62747-[B(hR12)]	-3.85946	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73625	-3.73622
icsd-181082-[C(P1)]	-3.73617	-3.73666
icsd-109027-[Sr(HP)]	-3.73613	-3.73656
icsd-43211-[Po(alpha)]	-3.73611	-3.73649
icsd-653045-[Se(gamma)]	-3.73603	-3.73554
icsd-616526-[As]	-3.73558	-3.73521
icsd-245956-[Ge]	-3.67401	-3.67432
icsd-185973-[C3N2]	-3.66266	-3.66104
icsd-88820-[Si(HP)]	-3.58172	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24871	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22113	-3.22274
icsd-24892-[N2]	-3.18372	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09885	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.7365	6.176	6.176	3.6897	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7126	4.4332	4.4332	3.7506	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
333.8187	3.7629	3.7629	27.2229	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8655	3.7605	3.7605	12.074	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.3827	6.6673	6.6673	6.6673	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3749	3.3133	3.3133	3.3133	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.7795	5.275	5.275	5.275	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.1506	4.22	4.22	4.22	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9736	3.7707	3.7707	6.0887	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
41.5	0.0	20.4	0.0	0.0	0.0
0.0	41.5	20.4	0.0	0.0	0.0
20.4	20.4	60.5	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
67.5	11.3	14.6	0.0	0.0	0.0
11.3	67.5	14.6	0.0	0.0	0.0
14.6	14.6	43.8	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
48.6	7.4	6.7	1.8	0.0	0.0
7.4	48.6	6.7	0.0	0.0	0.0
6.7	6.7	63.8	0.0	0.0	0.0
1.8	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	1.8
0.0	0.0	0.0	0.0	1.8	20.7

Elastic constants [La]

1	2	3	4	5	6
48.4	8.3	7.7	0.0	0.0	0.0
8.3	48.4	7.7	0.0	0.0	0.0
7.7	7.7	71.4	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	20.2

Elastic constants [diamond]

1	2	3	4	5	6
14.7	18.0	18.0	0.0	0.0	0.0
18.0	14.7	18.0	0.0	0.0	0.0
18.0	18.0	14.7	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

Elastic constants [sc]

1	2	3	4	5	6
57.3	8.9	8.9	0.0	0.0	0.0
8.9	57.3	8.9	0.0	0.0	0.0
8.9	8.9	57.3	0.0	0.0	0.0
0.0	0.0	0.0	1.2	0.0	0.0
0.0	0.0	0.0	0.0	1.2	0.0
0.0	0.0	0.0	0.0	0.0	1.2

Elastic constants [fcc]

1	2	3	4	5	6
35.9	20.0	20.0	0.0	0.0	0.0
20.0	35.9	20.0	0.0	0.0	0.0
20.0	20.0	35.9	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	21.8	0.0
0.0	0.0	0.0	0.0	0.0	21.8

Elastic constants [bcc]

1	2	3	4	5	6
0.0	39.4	39.4	0.0	0.0	0.0
39.4	0.0	39.4	0.0	0.0	0.0
39.4	39.4	0.0	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	16.1

Elastic constants [hcp]

1	2	3	4	5	6
48.5	7.2	6.5	0.0	0.0	0.0
7.2	48.5	6.5	0.0	0.0	0.0
6.5	6.5	56.1	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	20.7