polymlp-00136-hybrid-0012 (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)]	-4.24151	-4.24087
icsd-52916-[La]	-4.2415	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24148	-4.241
icsd-52914-[ccp-Cu]	-4.23708	-4.23583
icsd-31829-[Graphite(3R)]	-4.23708	-4.23543
icsd-15535-[O2(hR2)]	-4.23705	-4.23557
icsd-97742-[Sb2Te3]	-4.23703	-4.236
icsd-57192-[Cs(tP8)]	-4.23702	-4.23542
icsd-194468-[I2]	-4.23701	-4.23566
icsd-104296-[Hg(LT)]	-4.23699	-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)]	-4.23684	-4.24
icsd-189786-[Si(oS16)]	-4.23683	-4.23533
icsd-157920-[IrV]	-4.2367	-4.2355
icsd-248500-[O2(mS4)]	-4.23653	-4.2357
icsd-652633-[Sm]	-4.23328	-4.23468
icsd-236858-[O8]	-4.21287	-4.21127
icsd-189460-[MnP]	-4.21284	-4.21117
icsd-42679-[Sb(mP4)]	-4.21267	-4.21131
icsd-652876-[hcp-Mg]	-4.21265	-4.2116
icsd-31692-[Pu(mP16)]	-4.21264	-4.21114
icsd-653381-[U]	-4.2126	-4.21111
icsd-193439-[Graphite(2H)]	-4.21088	-4.21175
icsd-56897-[SmNiSb]	-4.21087	-4.21048
icsd-187431-[CaHg2]	-4.21086	-4.21058
icsd-30606-[Se(beta)]	-4.20408	-4.20495
icsd-248474-[Pu(oF8)]	-4.1804	-4.17947
icsd-26482-[N2(cP8)]	-4.1799	-4.17973
icsd-27249-[CO]	-4.17988	-4.18001
icsd-167204-[Ge(hP8)]	-4.17499	-4.18126
icsd-52412-[Sc]	-4.1628	-4.16203
icsd-105489-[FeB]	-4.16257	-4.16688
icsd-109012-[Li(cI16)]	-4.15807	-4.16188
icsd-280872-[Ta(tP30)]	-4.15563	-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)]	-4.14854	-4.14637
icsd-642937-[Mn(cP20)]	-4.14689	-4.1477
icsd-76041-[U(beta)]	-4.13813	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13363	-4.1337
icsd-2091-[Se3S5]	-4.12437	-4.12551
icsd-76166-[U(beta)-CrFe]	-4.12371	-4.12415
icsd-52501-[Te(mP4)]	-4.12287	-4.12308
icsd-182732-[BN(P1)]	-4.12247	-4.12219
icsd-173517-[Ge(HP)]	-4.11735	-4.11901
icsd-108326-[Cr3Si]	-4.11583	-4.11542
icsd-76156-[bcc-W]	-4.11513	-4.11318
icsd-656457-[Po(hR1)]	-4.11512	-4.11357
icsd-165132-[B28]	-4.11463	-4.11471
icsd-188336-[(Ca8)xCa2]	-4.08954	-4.08996
icsd-165725-[Co(tP28)]	-4.08914	-4.09301
icsd-109028-[Bi(I4/mcm)]	-4.08493	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08235	-4.08231
icsd-644520-[N2(epsilon)]	-4.07642	-4.0758
icsd-26463-[S12]	-4.06157	-4.06167
icsd-28540-[H2]	-4.00139	-4.00122
icsd-609832-[P(black)]	-4.00134	-4.00107
icsd-189436-[B(tP50)]	-3.98049	-3.98013
icsd-653719-[Bi]	-3.97795	-3.97936
icsd-236662-[Sn]	-3.9685	-3.96849
icsd-56503-[GaSb]	-3.96845	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95935	-3.95902
icsd-162242-[Ca(III)]	-3.95934	-3.95929
icsd-109018-[Cs(HP)]	-3.95601	-3.96098
icsd-37090-[S6]	-3.88651	-3.88578
icsd-62747-[B(hR12)]	-3.85885	-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)]	-3.73633	-3.73649
icsd-653045-[Se(gamma)]	-3.73619	-3.73554
icsd-616526-[As]	-3.73594	-3.73521
icsd-245956-[Ge]	-3.67691	-3.67432
icsd-185973-[C3N2]	-3.66093	-3.66104
icsd-88820-[Si(HP)]	-3.58176	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24871	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.2224	-3.22274
icsd-24892-[N2]	-3.18392	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09768	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8617	6.1768	6.1768	3.692	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7561	4.4344	4.4344	3.7509	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.4944	3.7665	3.7665	27.2264	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8391	3.7625	3.7625	12.059	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.0767	6.665	6.665	6.665	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3713	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
146.8379	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
74.9416	4.2161	4.2161	4.2161	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9439	3.7699	3.7699	6.0891	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
61.3	0.0	18.0	0.0	0.0	0.0
0.0	61.3	18.0	0.0	0.0	0.0
18.0	18.0	63.9	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	1.4

Elastic constants [Bi]

1	2	3	4	5	6
50.1	18.1	14.0	0.0	0.0	0.0
18.1	50.1	14.0	0.0	0.0	0.0
14.0	14.0	43.5	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
52.3	12.1	12.7	2.3	0.0	0.0
12.1	52.3	12.7	0.0	0.0	0.0
12.7	12.7	54.3	0.0	0.0	0.0
2.3	0.0	0.0	13.8	0.0	0.0
0.0	0.0	0.0	0.0	13.8	2.3
0.0	0.0	0.0	0.0	2.3	20.2

Elastic constants [La]

1	2	3	4	5	6
55.2	13.1	11.2	0.0	0.0	0.0
13.1	55.2	11.2	0.0	0.0	0.0
11.2	11.2	52.7	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	21.1

Elastic constants [diamond]

1	2	3	4	5	6
65.7	46.8	46.8	0.0	0.0	0.0
46.8	65.7	46.8	0.0	0.0	0.0
46.8	46.8	65.7	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

Elastic constants [sc]

1	2	3	4	5	6
47.3	9.4	9.4	0.0	0.0	0.0
9.4	47.3	9.4	0.0	0.0	0.0
9.4	9.4	47.3	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	0.7

Elastic constants [fcc]

1	2	3	4	5	6
37.8	18.7	18.7	0.0	0.0	0.0
18.7	37.8	18.7	0.0	0.0	0.0
18.7	18.7	37.8	0.0	0.0	0.0
0.0	0.0	0.0	21.6	0.0	0.0
0.0	0.0	0.0	0.0	21.6	0.0
0.0	0.0	0.0	0.0	0.0	21.6

Elastic constants [bcc]

1	2	3	4	5	6
0.0	35.3	35.3	0.0	0.0	0.0
35.3	0.0	35.3	0.0	0.0	0.0
35.3	35.3	0.0	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	11.7

Elastic constants [hcp]

1	2	3	4	5	6
45.2	9.2	14.5	0.0	0.0	0.0
9.2	45.2	14.5	0.0	0.0	0.0
14.5	14.5	48.4	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
0.0	0.0	0.0	0.0	0.0	18.2