polymlp-00155 (La-2024-06-05)

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)]	-4.24105	-4.24087
icsd-52916-[La]	-4.24105	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24103	-4.241
icsd-52914-[ccp-Cu]	-4.23715	-4.23583
icsd-31829-[Graphite(3R)]	-4.23715	-4.23543
icsd-15535-[O2(hR2)]	-4.23712	-4.23557
icsd-57192-[Cs(tP8)]	-4.2371	-4.23542
icsd-97742-[Sb2Te3]	-4.2371	-4.236
icsd-194468-[I2]	-4.23709	-4.23566
icsd-104296-[Hg(LT)]	-4.23706	-4.24017
icsd-168172-[I(Immm)]	-4.23706	-4.23605
icsd-639810-[In]	-4.23704	-4.23599
icsd-182760-[C(C2/m)]	-4.23702	-4.23618
icsd-108682-[Pr(hP6)]	-4.23692	-4.24
icsd-189786-[Si(oS16)]	-4.23688	-4.23533
icsd-157920-[IrV]	-4.23672	-4.2355
icsd-248500-[O2(mS4)]	-4.23652	-4.2357
icsd-652633-[Sm]	-4.23255	-4.23468
icsd-236858-[O8]	-4.21373	-4.21127
icsd-189460-[MnP]	-4.21371	-4.21117
icsd-42679-[Sb(mP4)]	-4.21353	-4.21131
icsd-652876-[hcp-Mg]	-4.21349	-4.2116
icsd-653381-[U]	-4.21349	-4.21111
icsd-31692-[Pu(mP16)]	-4.21348	-4.21114
icsd-56897-[SmNiSb]	-4.21053	-4.21048
icsd-187431-[CaHg2]	-4.21052	-4.21058
icsd-193439-[Graphite(2H)]	-4.2102	-4.21175
icsd-30606-[Se(beta)]	-4.20146	-4.20495
icsd-248474-[Pu(oF8)]	-4.18061	-4.17947
icsd-26482-[N2(cP8)]	-4.17963	-4.17973
icsd-27249-[CO]	-4.1796	-4.18001
icsd-167204-[Ge(hP8)]	-4.1769	-4.18126
icsd-52412-[Sc]	-4.16121	-4.16203
icsd-105489-[FeB]	-4.16089	-4.16688
icsd-109012-[Li(cI16)]	-4.15921	-4.16188
icsd-280872-[Ta(tP30)]	-4.15613	-4.15784
icsd-653797-[Pu(mS34)]	-4.15178	-4.14637
icsd-31170-[C(P63mc)]	-4.15158	-4.14923
icsd-162256-[Ga]	-4.15158	-4.14918
icsd-246446-[Bi(III)]	-4.15146	-4.15063
icsd-642937-[Mn(cP20)]	-4.14694	-4.1477
icsd-76041-[U(beta)]	-4.13561	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13244	-4.1337
icsd-76166-[U(beta)-CrFe]	-4.12376	-4.12415
icsd-182732-[BN(P1)]	-4.12238	-4.12219
icsd-52501-[Te(mP4)]	-4.12121	-4.12308
icsd-2091-[Se3S5]	-4.12111	-4.12551
icsd-656457-[Po(hR1)]	-4.11695	-4.11357
icsd-76156-[bcc-W]	-4.11687	-4.11318
icsd-108326-[Cr3Si]	-4.11564	-4.11542
icsd-165132-[B28]	-4.11423	-4.11471
icsd-173517-[Ge(HP)]	-4.11388	-4.11901
icsd-165725-[Co(tP28)]	-4.09396	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.08994	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08409	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08175	-4.08231
icsd-644520-[N2(epsilon)]	-4.07623	-4.0758
icsd-26463-[S12]	-4.0581	-4.06167
icsd-28540-[H2]	-4.00165	-4.00122
icsd-609832-[P(black)]	-4.00161	-4.00107
icsd-189436-[B(tP50)]	-3.98037	-3.98013
icsd-653719-[Bi]	-3.97757	-3.97936
icsd-236662-[Sn]	-3.9684	-3.96849
icsd-56503-[GaSb]	-3.96838	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95941	-3.95902
icsd-162242-[Ca(III)]	-3.95939	-3.95929
icsd-109018-[Cs(HP)]	-3.95619	-3.96098
icsd-37090-[S6]	-3.88749	-3.88578
icsd-62747-[B(hR12)]	-3.85837	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73655	-3.73622
icsd-181082-[C(P1)]	-3.73632	-3.73666
icsd-109027-[Sr(HP)]	-3.73628	-3.73656
icsd-43211-[Po(alpha)]	-3.73626	-3.73649
icsd-653045-[Se(gamma)]	-3.73614	-3.73554
icsd-616526-[As]	-3.73574	-3.73521
icsd-245956-[Ge]	-3.67916	-3.67432
icsd-185973-[C3N2]	-3.66181	-3.66104
icsd-88820-[Si(HP)]	-3.58128	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24844	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22245	-3.22274
icsd-24892-[N2]	-3.18406	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09792	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.9658	6.1791	6.1791	3.692	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7513	4.4331	4.4331	3.7528	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.9525	3.7631	3.7631	12.0645	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.7158	6.6623	6.6623	6.6623	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3833	3.3136	3.3136	3.3136	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.8329	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
75.3298	4.2233	4.2233	4.2233	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9352	3.7715	3.7715	6.0832	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
55.3	0.0	23.0	0.0	0.0	0.0
0.0	55.3	23.0	0.0	0.0	0.0
23.0	23.0	64.6	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
59.3	11.1	12.9	0.0	0.0	0.0
11.1	59.3	12.9	0.0	0.0	0.0
12.9	12.9	45.7	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	15.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
55.7	14.8	16.4	0.0	0.0	0.0
14.8	55.7	16.4	0.0	0.0	0.0
16.4	16.4	58.8	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	20.4

Elastic constants [diamond]

1	2	3	4	5	6
41.6	40.8	40.8	0.0	0.0	0.0
40.8	41.6	40.8	0.0	0.0	0.0
40.8	40.8	41.6	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	10.2

Elastic constants [sc]

1	2	3	4	5	6
51.0	11.6	11.6	0.0	0.0	0.0
11.6	51.0	11.6	0.0	0.0	0.0
11.6	11.6	51.0	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	1.0	0.0
0.0	0.0	0.0	0.0	0.0	1.0

Elastic constants [fcc]

1	2	3	4	5	6
36.5	18.6	18.6	0.0	0.0	0.0
18.6	36.5	18.6	0.0	0.0	0.0
18.6	18.6	36.5	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	22.5

Elastic constants [bcc]

1	2	3	4	5	6
0.0	35.5	35.5	0.0	0.0	0.0
35.5	0.0	35.5	0.0	0.0	0.0
35.5	35.5	0.0	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	12.5

Elastic constants [hcp]

1	2	3	4	5	6
44.4	9.2	15.5	0.0	0.0	0.0
9.2	44.4	15.5	0.0	0.0	0.0
15.5	15.5	56.0	0.0	0.0	0.0
0.0	0.0	0.0	6.7	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	17.6