polymlp-00137 (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)]	-4.24153	-4.24087
icsd-52916-[La]	-4.24151	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24149	-4.241
icsd-52914-[ccp-Cu]	-4.23707	-4.23583
icsd-31829-[Graphite(3R)]	-4.23707	-4.23543
icsd-15535-[O2(hR2)]	-4.23704	-4.23557
icsd-97742-[Sb2Te3]	-4.23701	-4.236
icsd-57192-[Cs(tP8)]	-4.23701	-4.23542
icsd-194468-[I2]	-4.237	-4.23566
icsd-168172-[I(Immm)]	-4.23698	-4.23605
icsd-104296-[Hg(LT)]	-4.23698	-4.24017
icsd-639810-[In]	-4.23696	-4.23599
icsd-182760-[C(C2/m)]	-4.23694	-4.23618
icsd-189786-[Si(oS16)]	-4.23684	-4.23533
icsd-108682-[Pr(hP6)]	-4.23682	-4.24
icsd-157920-[IrV]	-4.23673	-4.2355
icsd-248500-[O2(mS4)]	-4.23657	-4.2357
icsd-652633-[Sm]	-4.23396	-4.23468
icsd-236858-[O8]	-4.21245	-4.21127
icsd-189460-[MnP]	-4.21241	-4.21117
icsd-31692-[Pu(mP16)]	-4.21228	-4.21114
icsd-42679-[Sb(mP4)]	-4.21228	-4.21131
icsd-652876-[hcp-Mg]	-4.21224	-4.2116
icsd-653381-[U]	-4.21216	-4.21111
icsd-193439-[Graphite(2H)]	-4.21136	-4.21175
icsd-56897-[SmNiSb]	-4.21096	-4.21048
icsd-187431-[CaHg2]	-4.21095	-4.21058
icsd-30606-[Se(beta)]	-4.20447	-4.20495
icsd-248474-[Pu(oF8)]	-4.18057	-4.17947
icsd-26482-[N2(cP8)]	-4.18003	-4.17973
icsd-27249-[CO]	-4.18002	-4.18001
icsd-167204-[Ge(hP8)]	-4.17615	-4.18126
icsd-52412-[Sc]	-4.16337	-4.16203
icsd-105489-[FeB]	-4.16316	-4.16688
icsd-280872-[Ta(tP30)]	-4.15756	-4.15784
icsd-109012-[Li(cI16)]	-4.15755	-4.16188
icsd-162256-[Ga]	-4.1514	-4.14918
icsd-31170-[C(P63mc)]	-4.1514	-4.14923
icsd-246446-[Bi(III)]	-4.15133	-4.15063
icsd-653797-[Pu(mS34)]	-4.14801	-4.14637
icsd-642937-[Mn(cP20)]	-4.14673	-4.1477
icsd-76041-[U(beta)]	-4.13781	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13356	-4.1337
icsd-2091-[Se3S5]	-4.12435	-4.12551
icsd-76166-[U(beta)-CrFe]	-4.12433	-4.12415
icsd-52501-[Te(mP4)]	-4.12336	-4.12308
icsd-182732-[BN(P1)]	-4.12248	-4.12219
icsd-173517-[Ge(HP)]	-4.11677	-4.11901
icsd-108326-[Cr3Si]	-4.11596	-4.11542
icsd-656457-[Po(hR1)]	-4.1148	-4.11357
icsd-76156-[bcc-W]	-4.11474	-4.11318
icsd-165132-[B28]	-4.11436	-4.11471
icsd-165725-[Co(tP28)]	-4.09012	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.08969	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08509	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08218	-4.08231
icsd-644520-[N2(epsilon)]	-4.07628	-4.0758
icsd-26463-[S12]	-4.06181	-4.06167
icsd-28540-[H2]	-4.00142	-4.00122
icsd-609832-[P(black)]	-4.00137	-4.00107
icsd-189436-[B(tP50)]	-3.98045	-3.98013
icsd-653719-[Bi]	-3.97783	-3.97936
icsd-236662-[Sn]	-3.96851	-3.96849
icsd-56503-[GaSb]	-3.96845	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95932	-3.95902
icsd-162242-[Ca(III)]	-3.95932	-3.95929
icsd-109018-[Cs(HP)]	-3.95597	-3.96098
icsd-37090-[S6]	-3.88625	-3.88578
icsd-62747-[B(hR12)]	-3.85878	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73667	-3.73622
icsd-181082-[C(P1)]	-3.73636	-3.73666
icsd-109027-[Sr(HP)]	-3.73633	-3.73656
icsd-43211-[Po(alpha)]	-3.73631	-3.73649
icsd-653045-[Se(gamma)]	-3.73617	-3.73554
icsd-616526-[As]	-3.73574	-3.73521
icsd-245956-[Ge]	-3.6772	-3.67432
icsd-185973-[C3N2]	-3.66115	-3.66104
icsd-88820-[Si(HP)]	-3.58177	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24867	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.2225	-3.22274
icsd-24892-[N2]	-3.18395	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09761	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8931	6.1771	6.1771	3.6925	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.4305	3.7678	3.7678	27.202	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.826	3.762	3.762	12.0612	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.9174	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
36.3703	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
146.8172	5.2754	5.2754	5.2754	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
75.3084	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
74.9868	3.77	3.77	6.0922	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
66.4	0.0	19.0	0.0	0.0	0.0
0.0	66.4	19.0	0.0	0.0	0.0
19.0	19.0	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	0.4

Elastic constants [Sm]

1	2	3	4	5	6
53.0	13.0	12.8	1.9	0.0	0.0
13.0	53.0	12.8	0.0	0.0	0.0
12.8	12.8	49.7	0.0	0.0	0.0
1.9	0.0	0.0	13.7	0.0	0.0
0.0	0.0	0.0	0.0	13.7	1.9
0.0	0.0	0.0	0.0	1.9	20.1

Elastic constants [La]

1	2	3	4	5	6
54.7	14.0	11.1	0.0	0.0	0.0
14.0	54.7	11.1	0.0	0.0	0.0
11.1	11.1	50.3	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	20.5

Elastic constants [diamond]

1	2	3	4	5	6
59.4	46.5	46.5	0.0	0.0	0.0
46.5	59.4	46.5	0.0	0.0	0.0
46.5	46.5	59.4	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Elastic constants [sc]

1	2	3	4	5	6
46.2	10.9	10.9	0.0	0.0	0.0
10.9	46.2	10.9	0.0	0.0	0.0
10.9	10.9	46.2	0.0	0.0	0.0
0.0	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.0
0.0	0.0	0.0	0.0	0.0	1.1

Elastic constants [fcc]

1	2	3	4	5	6
36.7	18.5	18.5	0.0	0.0	0.0
18.5	36.7	18.5	0.0	0.0	0.0
18.5	18.5	36.7	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	20.3

Elastic constants [bcc]

1	2	3	4	5	6
0.0	34.1	34.1	0.0	0.0	0.0
34.1	0.0	34.1	0.0	0.0	0.0
34.1	34.1	0.0	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0

Elastic constants [hcp]

1	2	3	4	5	6
46.0	9.3	16.6	0.0	0.0	0.0
9.3	46.0	16.6	0.0	0.0	0.0
16.6	16.6	49.0	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	18.5