polymlp-00166 (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)]	-4.2414	-4.24087
icsd-52916-[La]	-4.24139	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24137	-4.241
icsd-52914-[ccp-Cu]	-4.23705	-4.23583
icsd-31829-[Graphite(3R)]	-4.23705	-4.23543
icsd-15535-[O2(hR2)]	-4.23702	-4.23557
icsd-97742-[Sb2Te3]	-4.23699	-4.236
icsd-57192-[Cs(tP8)]	-4.23699	-4.23542
icsd-194468-[I2]	-4.23698	-4.23566
icsd-104296-[Hg(LT)]	-4.23696	-4.24017
icsd-168172-[I(Immm)]	-4.23696	-4.23605
icsd-639810-[In]	-4.23694	-4.23599
icsd-182760-[C(C2/m)]	-4.23692	-4.23618
icsd-189786-[Si(oS16)]	-4.23682	-4.23533
icsd-108682-[Pr(hP6)]	-4.23681	-4.24
icsd-157920-[IrV]	-4.23671	-4.2355
icsd-248500-[O2(mS4)]	-4.23656	-4.2357
icsd-652633-[Sm]	-4.23427	-4.23468
icsd-236858-[O8]	-4.21234	-4.21127
icsd-189460-[MnP]	-4.21231	-4.21117
icsd-31692-[Pu(mP16)]	-4.21218	-4.21114
icsd-42679-[Sb(mP4)]	-4.21217	-4.21131
icsd-652876-[hcp-Mg]	-4.21214	-4.2116
icsd-653381-[U]	-4.21205	-4.21111
icsd-193439-[Graphite(2H)]	-4.21136	-4.21175
icsd-56897-[SmNiSb]	-4.2109	-4.21048
icsd-187431-[CaHg2]	-4.21089	-4.21058
icsd-30606-[Se(beta)]	-4.20445	-4.20495
icsd-248474-[Pu(oF8)]	-4.18064	-4.17947
icsd-26482-[N2(cP8)]	-4.18	-4.17973
icsd-27249-[CO]	-4.17999	-4.18001
icsd-167204-[Ge(hP8)]	-4.17534	-4.18126
icsd-52412-[Sc]	-4.16334	-4.16203
icsd-105489-[FeB]	-4.16315	-4.16688
icsd-109012-[Li(cI16)]	-4.15782	-4.16188
icsd-280872-[Ta(tP30)]	-4.15756	-4.15784
icsd-31170-[C(P63mc)]	-4.1514	-4.14923
icsd-162256-[Ga]	-4.1514	-4.14918
icsd-246446-[Bi(III)]	-4.15132	-4.15063
icsd-653797-[Pu(mS34)]	-4.14767	-4.14637
icsd-642937-[Mn(cP20)]	-4.14725	-4.1477
icsd-76041-[U(beta)]	-4.13822	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.1337	-4.1337
icsd-2091-[Se3S5]	-4.12493	-4.12551
icsd-76166-[U(beta)-CrFe]	-4.12468	-4.12415
icsd-52501-[Te(mP4)]	-4.1234	-4.12308
icsd-182732-[BN(P1)]	-4.1225	-4.12219
icsd-173517-[Ge(HP)]	-4.11743	-4.11901
icsd-108326-[Cr3Si]	-4.11592	-4.11542
icsd-165132-[B28]	-4.11453	-4.11471
icsd-656457-[Po(hR1)]	-4.11439	-4.11357
icsd-76156-[bcc-W]	-4.11431	-4.11318
icsd-165725-[Co(tP28)]	-4.09322	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.08973	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08509	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08208	-4.08231
icsd-644520-[N2(epsilon)]	-4.07628	-4.0758
icsd-26463-[S12]	-4.0619	-4.06167
icsd-28540-[H2]	-4.00143	-4.00122
icsd-609832-[P(black)]	-4.00138	-4.00107
icsd-189436-[B(tP50)]	-3.98043	-3.98013
icsd-653719-[Bi]	-3.97843	-3.97936
icsd-236662-[Sn]	-3.96848	-3.96849
icsd-56503-[GaSb]	-3.96842	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95933	-3.95902
icsd-162242-[Ca(III)]	-3.95932	-3.95929
icsd-109018-[Cs(HP)]	-3.95596	-3.96098
icsd-37090-[S6]	-3.88646	-3.88578
icsd-62747-[B(hR12)]	-3.85902	-3.85846
icsd-88815-[Graphite(oS16)]	-3.7368	-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]	-3.73589	-3.73521
icsd-245956-[Ge]	-3.67709	-3.67432
icsd-185973-[C3N2]	-3.66104	-3.66104
icsd-88820-[Si(HP)]	-3.58145	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24874	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22258	-3.22274
icsd-24892-[N2]	-3.18389	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09751	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8607	6.1769	6.1769	3.6919	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7483	4.4344	4.4344	3.7505	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8176	3.7612	3.7612	12.0655	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.9198	6.6638	6.6638	6.6638	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3707	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
146.8295	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
75.4148	4.2249	4.2249	4.2249	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.0018	3.7697	3.7697	6.0944	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
66.4	0.0	18.7	0.0	0.0	0.0
0.0	66.4	18.7	0.0	0.0	0.0
18.7	18.7	63.3	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	1.3

Elastic constants [Bi]

1	2	3	4	5	6
48.7	18.9	13.5	0.0	0.0	0.0
18.9	48.7	13.5	0.0	0.0	0.0
13.5	13.5	42.7	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	16.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
52.0	12.4	10.1	0.0	0.0	0.0
12.4	52.0	10.1	0.0	0.0	0.0
10.1	10.1	50.2	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	19.9

Elastic constants [diamond]

1	2	3	4	5	6
48.2	45.7	45.7	0.0	0.0	0.0
45.7	48.2	45.7	0.0	0.0	0.0
45.7	45.7	48.2	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
47.1	11.4	11.4	0.0	0.0	0.0
11.4	47.1	11.4	0.0	0.0	0.0
11.4	11.4	47.1	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	0.8

Elastic constants [fcc]

1	2	3	4	5	6
36.3	17.8	17.8	0.0	0.0	0.0
17.8	36.3	17.8	0.0	0.0	0.0
17.8	17.8	36.3	0.0	0.0	0.0
0.0	0.0	0.0	19.6	0.0	0.0
0.0	0.0	0.0	0.0	19.6	0.0
0.0	0.0	0.0	0.0	0.0	19.6

Elastic constants [bcc]

1	2	3	4	5	6
0.0	34.9	34.9	0.0	0.0	0.0
34.9	0.0	34.9	0.0	0.0	0.0
34.9	34.9	0.0	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 [hcp]

1	2	3	4	5	6
44.3	9.9	17.8	0.0	0.0	0.0
9.9	44.3	17.8	0.0	0.0	0.0
17.8	17.8	48.0	0.0	0.0	0.0
0.0	0.0	0.0	8.3	0.0	0.0
0.0	0.0	0.0	0.0	8.3	0.0
0.0	0.0	0.0	0.0	0.0	17.3