polymlp-00136-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)]	-4.24148	-4.24087
icsd-52916-[La]	-4.24147	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24145	-4.241
icsd-52914-[ccp-Cu]	-4.23709	-4.23583
icsd-31829-[Graphite(3R)]	-4.23708	-4.23543
icsd-15535-[O2(hR2)]	-4.23706	-4.23557
icsd-97742-[Sb2Te3]	-4.23703	-4.236
icsd-57192-[Cs(tP8)]	-4.23703	-4.23542
icsd-194468-[I2]	-4.23702	-4.23566
icsd-104296-[Hg(LT)]	-4.237	-4.24017
icsd-168172-[I(Immm)]	-4.23699	-4.23605
icsd-639810-[In]	-4.23697	-4.23599
icsd-182760-[C(C2/m)]	-4.23695	-4.23618
icsd-108682-[Pr(hP6)]	-4.23685	-4.24
icsd-189786-[Si(oS16)]	-4.23685	-4.23533
icsd-157920-[IrV]	-4.23672	-4.2355
icsd-248500-[O2(mS4)]	-4.23656	-4.2357
icsd-652633-[Sm]	-4.23331	-4.23468
icsd-236858-[O8]	-4.21281	-4.21127
icsd-189460-[MnP]	-4.21278	-4.21117
icsd-42679-[Sb(mP4)]	-4.21264	-4.21131
icsd-31692-[Pu(mP16)]	-4.21262	-4.21114
icsd-652876-[hcp-Mg]	-4.21259	-4.2116
icsd-653381-[U]	-4.21256	-4.21111
icsd-56897-[SmNiSb]	-4.21091	-4.21048
icsd-187431-[CaHg2]	-4.2109	-4.21058
icsd-193439-[Graphite(2H)]	-4.21082	-4.21175
icsd-30606-[Se(beta)]	-4.20343	-4.20495
icsd-248474-[Pu(oF8)]	-4.18039	-4.17947
icsd-26482-[N2(cP8)]	-4.1799	-4.17973
icsd-27249-[CO]	-4.17987	-4.18001
icsd-167204-[Ge(hP8)]	-4.17507	-4.18126
icsd-52412-[Sc]	-4.16259	-4.16203
icsd-105489-[FeB]	-4.16236	-4.16688
icsd-109012-[Li(cI16)]	-4.15808	-4.16188
icsd-280872-[Ta(tP30)]	-4.15561	-4.15784
icsd-31170-[C(P63mc)]	-4.15149	-4.14923
icsd-162256-[Ga]	-4.15149	-4.14918
icsd-246446-[Bi(III)]	-4.1514	-4.15063
icsd-653797-[Pu(mS34)]	-4.14874	-4.14637
icsd-642937-[Mn(cP20)]	-4.14683	-4.1477
icsd-76041-[U(beta)]	-4.13802	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13371	-4.1337
icsd-2091-[Se3S5]	-4.12463	-4.12551
icsd-76166-[U(beta)-CrFe]	-4.12397	-4.12415
icsd-52501-[Te(mP4)]	-4.12278	-4.12308
icsd-182732-[BN(P1)]	-4.12248	-4.12219
icsd-173517-[Ge(HP)]	-4.11753	-4.11901
icsd-108326-[Cr3Si]	-4.1158	-4.11542
icsd-656457-[Po(hR1)]	-4.11488	-4.11357
icsd-76156-[bcc-W]	-4.11482	-4.11318
icsd-165132-[B28]	-4.11455	-4.11471
icsd-188336-[(Ca8)xCa2]	-4.08961	-4.08996
icsd-165725-[Co(tP28)]	-4.08949	-4.09301
icsd-109028-[Bi(I4/mcm)]	-4.08491	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08227	-4.08231
icsd-644520-[N2(epsilon)]	-4.07637	-4.0758
icsd-26463-[S12]	-4.06164	-4.06167
icsd-28540-[H2]	-4.00145	-4.00122
icsd-609832-[P(black)]	-4.00139	-4.00107
icsd-189436-[B(tP50)]	-3.98049	-3.98013
icsd-653719-[Bi]	-3.978	-3.97936
icsd-236662-[Sn]	-3.96842	-3.96849
icsd-56503-[GaSb]	-3.96837	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95924	-3.95902
icsd-162242-[Ca(III)]	-3.95924	-3.95929
icsd-109018-[Cs(HP)]	-3.95592	-3.96098
icsd-37090-[S6]	-3.8863	-3.88578
icsd-62747-[B(hR12)]	-3.85952	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73671	-3.73622
icsd-181082-[C(P1)]	-3.73638	-3.73666
icsd-109027-[Sr(HP)]	-3.73635	-3.73656
icsd-43211-[Po(alpha)]	-3.73634	-3.73649
icsd-653045-[Se(gamma)]	-3.73621	-3.73554
icsd-616526-[As]	-3.73597	-3.73521
icsd-245956-[Ge]	-3.67769	-3.67432
icsd-185973-[C3N2]	-3.66106	-3.66104
icsd-88820-[Si(HP)]	-3.58185	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24863	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22237	-3.22274
icsd-24892-[N2]	-3.1839	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.0977	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8737	6.1775	6.1775	3.6916	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7496	4.4341	4.4341	3.751	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.5252	3.7665	3.7665	27.229	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8426	3.7627	3.7627	12.058	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.1086	6.6653	6.6653	6.6653	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.366	3.3131	3.3131	3.3131	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.8381	5.2757	5.2757	5.2757	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.3087	4.2229	4.2229	4.2229	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9481	3.7699	3.7699	6.0892	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
65.9	0.0	17.7	0.0	0.0	0.0
0.0	65.9	17.7	0.0	0.0	0.0
17.7	17.7	62.3	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	1.7

Elastic constants [Bi]

1	2	3	4	5	6
49.5	17.6	14.3	0.0	0.0	0.0
17.6	49.5	14.3	0.0	0.0	0.0
14.3	14.3	43.6	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	16.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
52.5	12.1	13.1	2.4	0.0	0.0
12.1	52.5	13.1	0.0	0.0	0.0
13.1	13.1	54.6	0.0	0.0	0.0
2.4	0.0	0.0	13.8	0.0	0.0
0.0	0.0	0.0	0.0	13.8	2.4
0.0	0.0	0.0	0.0	2.4	20.3

Elastic constants [La]

1	2	3	4	5	6
55.8	13.5	12.0	0.0	0.0	0.0
13.5	55.8	12.0	0.0	0.0	0.0
12.0	12.0	52.7	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	21.2

Elastic constants [diamond]

1	2	3	4	5	6
64.7	49.4	49.4	0.0	0.0	0.0
49.4	64.7	49.4	0.0	0.0	0.0
49.4	49.4	64.7	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	9.7

Elastic constants [sc]

1	2	3	4	5	6
47.1	9.0	9.0	0.0	0.0	0.0
9.0	47.1	9.0	0.0	0.0	0.0
9.0	9.0	47.1	0.0	0.0	0.0
0.0	0.0	0.0	0.5	0.0	0.0
0.0	0.0	0.0	0.0	0.5	0.0
0.0	0.0	0.0	0.0	0.0	0.5

Elastic constants [fcc]

1	2	3	4	5	6
37.9	18.9	18.9	0.0	0.0	0.0
18.9	37.9	18.9	0.0	0.0	0.0
18.9	18.9	37.9	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	21.7	0.0
0.0	0.0	0.0	0.0	0.0	21.7

Elastic constants [bcc]

1	2	3	4	5	6
0.0	35.8	35.8	0.0	0.0	0.0
35.8	0.0	35.8	0.0	0.0	0.0
35.8	35.8	0.0	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	12.2

Elastic constants [hcp]

1	2	3	4	5	6
45.2	9.6	14.3	0.0	0.0	0.0
9.6	45.2	14.3	0.0	0.0	0.0
14.3	14.3	48.3	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	18.0