polymlp-00285 (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)]	-4.24126	-4.24087
icsd-52916-[La]	-4.24124	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24123	-4.241
icsd-52914-[ccp-Cu]	-4.23702	-4.23583
icsd-31829-[Graphite(3R)]	-4.23702	-4.23543
icsd-15535-[O2(hR2)]	-4.237	-4.23557
icsd-97742-[Sb2Te3]	-4.23697	-4.236
icsd-57192-[Cs(tP8)]	-4.23696	-4.23542
icsd-194468-[I2]	-4.23695	-4.23566
icsd-104296-[Hg(LT)]	-4.23694	-4.24017
icsd-168172-[I(Immm)]	-4.23692	-4.23605
icsd-639810-[In]	-4.2369	-4.23599
icsd-182760-[C(C2/m)]	-4.2369	-4.23618
icsd-189786-[Si(oS16)]	-4.23681	-4.23533
icsd-108682-[Pr(hP6)]	-4.23676	-4.24
icsd-157920-[IrV]	-4.23671	-4.2355
icsd-248500-[O2(mS4)]	-4.23657	-4.2357
icsd-652633-[Sm]	-4.23477	-4.23468
icsd-236858-[O8]	-4.21221	-4.21127
icsd-189460-[MnP]	-4.21219	-4.21117
icsd-42679-[Sb(mP4)]	-4.21205	-4.21131
icsd-31692-[Pu(mP16)]	-4.21204	-4.21114
icsd-652876-[hcp-Mg]	-4.21201	-4.2116
icsd-653381-[U]	-4.21196	-4.21111
icsd-193439-[Graphite(2H)]	-4.21133	-4.21175
icsd-56897-[SmNiSb]	-4.21083	-4.21048
icsd-187431-[CaHg2]	-4.21082	-4.21058
icsd-30606-[Se(beta)]	-4.20455	-4.20495
icsd-167204-[Ge(hP8)]	-4.18343	-4.18126
icsd-248474-[Pu(oF8)]	-4.18048	-4.17947
icsd-26482-[N2(cP8)]	-4.17996	-4.17973
icsd-27249-[CO]	-4.17995	-4.18001
icsd-52412-[Sc]	-4.16335	-4.16203
icsd-105489-[FeB]	-4.16318	-4.16688
icsd-109012-[Li(cI16)]	-4.15781	-4.16188
icsd-280872-[Ta(tP30)]	-4.1573	-4.15784
icsd-162256-[Ga]	-4.15134	-4.14918
icsd-31170-[C(P63mc)]	-4.15134	-4.14923
icsd-246446-[Bi(III)]	-4.15124	-4.15063
icsd-642937-[Mn(cP20)]	-4.14721	-4.1477
icsd-653797-[Pu(mS34)]	-4.14684	-4.14637
icsd-76041-[U(beta)]	-4.13754	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13376	-4.1337
icsd-2091-[Se3S5]	-4.12518	-4.12551
icsd-76166-[U(beta)-CrFe]	-4.12459	-4.12415
icsd-52501-[Te(mP4)]	-4.12339	-4.12308
icsd-182732-[BN(P1)]	-4.12234	-4.12219
icsd-173517-[Ge(HP)]	-4.1179	-4.11901
icsd-108326-[Cr3Si]	-4.11588	-4.11542
icsd-165132-[B28]	-4.1143	-4.11471
icsd-656457-[Po(hR1)]	-4.11402	-4.11357
icsd-76156-[bcc-W]	-4.114	-4.11318
icsd-188336-[(Ca8)xCa2]	-4.08988	-4.08996
icsd-165725-[Co(tP28)]	-4.08877	-4.09301
icsd-109028-[Bi(I4/mcm)]	-4.0851	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08207	-4.08231
icsd-644520-[N2(epsilon)]	-4.07601	-4.0758
icsd-26463-[S12]	-4.06214	-4.06167
icsd-28540-[H2]	-4.0014	-4.00122
icsd-609832-[P(black)]	-4.00135	-4.00107
icsd-189436-[B(tP50)]	-3.9805	-3.98013
icsd-653719-[Bi]	-3.97864	-3.97936
icsd-236662-[Sn]	-3.96846	-3.96849
icsd-56503-[GaSb]	-3.96839	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95909	-3.95902
icsd-162242-[Ca(III)]	-3.95908	-3.95929
icsd-109018-[Cs(HP)]	-3.95602	-3.96098
icsd-37090-[S6]	-3.88606	-3.88578
icsd-62747-[B(hR12)]	-3.85904	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73679	-3.73622
icsd-181082-[C(P1)]	-3.73635	-3.73666
icsd-109027-[Sr(HP)]	-3.73631	-3.73656
icsd-43211-[Po(alpha)]	-3.73629	-3.73649
icsd-653045-[Se(gamma)]	-3.73619	-3.73554
icsd-616526-[As]	-3.73596	-3.73521
icsd-245956-[Ge]	-3.6753	-3.67432
icsd-185973-[C3N2]	-3.66109	-3.66104
icsd-88820-[Si(HP)]	-3.58138	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24875	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22265	-3.22274
icsd-24892-[N2]	-3.18389	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09757	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8111	6.1753	6.1753	3.6925	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7562	4.4346	4.4346	3.7505	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.2837	3.7688	3.7688	27.1751	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8371	3.7611	3.7611	12.0678	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.3948	6.6674	6.6674	6.6674	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.372	3.3133	3.3133	3.3133	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.8777	5.2762	5.2762	5.2762	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.0837	4.2187	4.2187	4.2187	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9815	3.7698	3.7698	6.0924	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
61.8	0.0	17.1	0.0	0.0	0.0
0.0	61.8	17.1	0.0	0.0	0.0
17.1	17.1	66.5	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	3.1

Elastic constants [Bi]

1	2	3	4	5	6
48.9	20.1	14.7	0.0	0.0	0.0
20.1	48.9	14.7	0.0	0.0	0.0
14.7	14.7	43.3	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
51.0	12.1	11.3	3.2	0.0	0.0
12.1	51.0	11.3	0.0	0.0	0.0
11.3	11.3	46.9	0.0	0.0	0.0
3.2	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	3.2
0.0	0.0	0.0	0.0	3.2	19.4

Elastic constants [La]

1	2	3	4	5	6
53.5	13.7	10.8	0.0	0.0	0.0
13.7	53.4	10.8	0.0	0.0	0.0
10.8	10.8	50.0	0.0	0.0	0.0
0.0	0.0	0.0	14.7	0.0	0.0
0.0	0.0	0.0	0.0	14.7	0.0
0.0	0.0	0.0	0.0	0.0	19.6

Elastic constants [diamond]

1	2	3	4	5	6
68.7	57.2	57.2	0.0	0.0	0.0
57.2	68.7	57.2	0.0	0.0	0.0
57.2	57.2	68.7	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

Elastic constants [sc]

1	2	3	4	5	6
45.6	12.3	12.3	0.0	0.0	0.0
12.3	45.6	12.3	0.0	0.0	0.0
12.3	12.3	45.6	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	18.8	18.8	0.0	0.0	0.0
18.8	36.5	18.8	0.0	0.0	0.0
18.8	18.8	36.5	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	19.5

Elastic constants [bcc]

1	2	3	4	5	6
0.0	38.3	38.3	0.0	0.0	0.0
38.3	0.0	38.3	0.0	0.0	0.0
38.3	38.3	0.0	0.0	0.0	0.0
0.0	0.0	0.0	8.7	0.0	0.0
0.0	0.0	0.0	0.0	8.7	0.0
0.0	0.0	0.0	0.0	0.0	8.7

Elastic constants [hcp]

1	2	3	4	5	6
44.3	10.5	17.4	0.0	0.0	0.0
10.5	44.3	17.4	0.0	0.0	0.0
17.4	17.4	46.4	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	9.2	0.0
0.0	0.0	0.0	0.0	0.0	17.1