polymlp-00180-hybrid-0011 (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)]	-4.23971	-4.24087
icsd-52916-[La]	-4.2397	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.23969	-4.241
icsd-52914-[ccp-Cu]	-4.23724	-4.23583
icsd-31829-[Graphite(3R)]	-4.23723	-4.23543
icsd-15535-[O2(hR2)]	-4.23721	-4.23557
icsd-97742-[Sb2Te3]	-4.23718	-4.236
icsd-57192-[Cs(tP8)]	-4.23718	-4.23542
icsd-194468-[I2]	-4.23718	-4.23566
icsd-104296-[Hg(LT)]	-4.23715	-4.24017
icsd-168172-[I(Immm)]	-4.23714	-4.23605
icsd-639810-[In]	-4.23712	-4.23599
icsd-182760-[C(C2/m)]	-4.23711	-4.23618
icsd-108682-[Pr(hP6)]	-4.23701	-4.24
icsd-189786-[Si(oS16)]	-4.23698	-4.23533
icsd-157920-[IrV]	-4.23686	-4.2355
icsd-248500-[O2(mS4)]	-4.23668	-4.2357
icsd-652633-[Sm]	-4.23219	-4.23468
icsd-236858-[O8]	-4.21478	-4.21127
icsd-189460-[MnP]	-4.21475	-4.21117
icsd-42679-[Sb(mP4)]	-4.2147	-4.21131
icsd-31692-[Pu(mP16)]	-4.21467	-4.21114
icsd-652876-[hcp-Mg]	-4.21462	-4.2116
icsd-653381-[U]	-4.21451	-4.21111
icsd-187431-[CaHg2]	-4.21096	-4.21058
icsd-56897-[SmNiSb]	-4.21096	-4.21048
icsd-193439-[Graphite(2H)]	-4.21042	-4.21175
icsd-30606-[Se(beta)]	-4.20111	-4.20495
icsd-167204-[Ge(hP8)]	-4.18085	-4.18126
icsd-248474-[Pu(oF8)]	-4.18084	-4.17947
icsd-26482-[N2(cP8)]	-4.17936	-4.17973
icsd-27249-[CO]	-4.17932	-4.18001
icsd-52412-[Sc]	-4.1606	-4.16203
icsd-105489-[FeB]	-4.16025	-4.16688
icsd-109012-[Li(cI16)]	-4.15654	-4.16188
icsd-653797-[Pu(mS34)]	-4.15275	-4.14637
icsd-162256-[Ga]	-4.15154	-4.14918
icsd-31170-[C(P63mc)]	-4.15154	-4.14923
icsd-246446-[Bi(III)]	-4.1514	-4.15063
icsd-280872-[Ta(tP30)]	-4.15108	-4.15784
icsd-642937-[Mn(cP20)]	-4.14662	-4.1477
icsd-76041-[U(beta)]	-4.13588	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13211	-4.1337
icsd-76166-[U(beta)-CrFe]	-4.12501	-4.12415
icsd-182732-[BN(P1)]	-4.12256	-4.12219
icsd-2091-[Se3S5]	-4.12209	-4.12551
icsd-656457-[Po(hR1)]	-4.11835	-4.11357
icsd-76156-[bcc-W]	-4.11818	-4.11318
icsd-52501-[Te(mP4)]	-4.11754	-4.12308
icsd-173517-[Ge(HP)]	-4.11678	-4.11901
icsd-108326-[Cr3Si]	-4.11532	-4.11542
icsd-165132-[B28]	-4.11443	-4.11471
icsd-188336-[(Ca8)xCa2]	-4.08935	-4.08996
icsd-165725-[Co(tP28)]	-4.08863	-4.09301
icsd-109028-[Bi(I4/mcm)]	-4.0842	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08354	-4.08231
icsd-644520-[N2(epsilon)]	-4.07692	-4.0758
icsd-26463-[S12]	-4.05596	-4.06167
icsd-609832-[P(black)]	-4.00102	-4.00107
icsd-28540-[H2]	-4.001	-4.00122
icsd-189436-[B(tP50)]	-3.98034	-3.98013
icsd-653719-[Bi]	-3.97725	-3.97936
icsd-236662-[Sn]	-3.96861	-3.96849
icsd-56503-[GaSb]	-3.96857	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95963	-3.95902
icsd-162242-[Ca(III)]	-3.9596	-3.95929
icsd-109018-[Cs(HP)]	-3.95519	-3.96098
icsd-37090-[S6]	-3.88649	-3.88578
icsd-62747-[B(hR12)]	-3.85929	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73665	-3.73622
icsd-181082-[C(P1)]	-3.73662	-3.73666
icsd-109027-[Sr(HP)]	-3.73659	-3.73656
icsd-43211-[Po(alpha)]	-3.73657	-3.73649
icsd-653045-[Se(gamma)]	-3.73652	-3.73554
icsd-616526-[As]	-3.73586	-3.73521
icsd-245956-[Ge]	-3.67591	-3.67432
icsd-185973-[C3N2]	-3.6616	-3.66104
icsd-88820-[Si(HP)]	-3.58049	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24836	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22141	-3.22274
icsd-24892-[N2]	-3.18389	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09831	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8073	6.1799	6.1799	3.6869	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7498	4.4327	4.4327	3.7534	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.1017	3.7635	3.7635	27.2379	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.956	3.762	3.762	12.0714	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.7253	6.6699	6.6699	6.6699	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3606	3.3129	3.3129	3.3129	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.8327	5.2756	5.2756	5.2756	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.8021	4.2321	4.2321	4.2321	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.0521	3.7728	3.7728	6.0884	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
55.9	0.0	18.6	0.0	0.0	0.0
0.0	55.9	18.6	0.0	0.0	0.0
18.6	18.6	44.2	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
59.2	16.6	13.7	0.0	0.0	0.0
16.6	59.2	13.7	0.0	0.0	0.0
13.7	13.7	46.0	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
49.3	10.9	13.6	1.7	0.0	0.0
10.9	49.3	13.6	0.0	0.0	0.0
13.6	13.6	61.5	0.0	0.0	0.0
1.7	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	1.7
0.0	0.0	0.0	0.0	1.7	19.3

Elastic constants [La]

1	2	3	4	5	6
50.5	11.9	13.6	0.0	0.0	0.0
11.9	50.5	13.6	0.0	0.0	0.0
13.6	13.6	66.1	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	15.1	0.0
0.0	0.0	0.0	0.0	0.0	19.4

Elastic constants [diamond]

1	2	3	4	5	6
36.6	30.8	30.8	0.0	0.0	0.0
30.8	36.6	30.8	0.0	0.0	0.0
30.8	30.8	36.6	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	9.6

Elastic constants [sc]

1	2	3	4	5	6
57.4	10.1	10.1	0.0	0.0	0.0
10.1	57.4	10.1	0.0	0.0	0.0
10.1	10.1	57.4	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
0.0	0.0	0.0	0.0	0.0	1.6

Elastic constants [fcc]

1	2	3	4	5	6
36.5	20.2	20.2	0.0	0.0	0.0
20.2	36.5	20.2	0.0	0.0	0.0
20.2	20.2	36.5	0.0	0.0	0.0
0.0	0.0	0.0	22.2	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
0.0	0.0	0.0	0.0	0.0	22.2

Elastic constants [bcc]

1	2	3	4	5	6
0.0	32.7	32.7	0.0	0.0	0.0
32.7	0.0	32.7	0.0	0.0	0.0
32.7	32.7	0.0	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	13.6

Elastic constants [hcp]

1	2	3	4	5	6
46.0	9.5	14.8	0.0	0.0	0.0
9.5	46.0	14.8	0.0	0.0	0.0
14.8	14.8	55.0	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	18.3