polymlp-00165 (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)]	-4.24142	-4.24087
icsd-52916-[La]	-4.24141	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24139	-4.241
icsd-52914-[ccp-Cu]	-4.23706	-4.23583
icsd-31829-[Graphite(3R)]	-4.23706	-4.23543
icsd-15535-[O2(hR2)]	-4.23703	-4.23557
icsd-97742-[Sb2Te3]	-4.237	-4.236
icsd-57192-[Cs(tP8)]	-4.237	-4.23542
icsd-194468-[I2]	-4.23699	-4.23566
icsd-104296-[Hg(LT)]	-4.23697	-4.24017
icsd-168172-[I(Immm)]	-4.23697	-4.23605
icsd-639810-[In]	-4.23695	-4.23599
icsd-182760-[C(C2/m)]	-4.23693	-4.23618
icsd-108682-[Pr(hP6)]	-4.23683	-4.24
icsd-189786-[Si(oS16)]	-4.23683	-4.23533
icsd-157920-[IrV]	-4.23671	-4.2355
icsd-248500-[O2(mS4)]	-4.23656	-4.2357
icsd-652633-[Sm]	-4.23377	-4.23468
icsd-236858-[O8]	-4.21265	-4.21127
icsd-189460-[MnP]	-4.21262	-4.21117
icsd-42679-[Sb(mP4)]	-4.21249	-4.21131
icsd-31692-[Pu(mP16)]	-4.21248	-4.21114
icsd-652876-[hcp-Mg]	-4.21244	-4.2116
icsd-653381-[U]	-4.21239	-4.21111
icsd-193439-[Graphite(2H)]	-4.21109	-4.21175
icsd-56897-[SmNiSb]	-4.21085	-4.21048
icsd-187431-[CaHg2]	-4.21084	-4.21058
icsd-30606-[Se(beta)]	-4.20393	-4.20495
icsd-248474-[Pu(oF8)]	-4.18055	-4.17947
icsd-26482-[N2(cP8)]	-4.17991	-4.17973
icsd-27249-[CO]	-4.17989	-4.18001
icsd-167204-[Ge(hP8)]	-4.17606	-4.18126
icsd-52412-[Sc]	-4.16262	-4.16203
icsd-105489-[FeB]	-4.16239	-4.16688
icsd-109012-[Li(cI16)]	-4.15811	-4.16188
icsd-280872-[Ta(tP30)]	-4.15727	-4.15784
icsd-31170-[C(P63mc)]	-4.15152	-4.14923
icsd-162256-[Ga]	-4.15152	-4.14918
icsd-246446-[Bi(III)]	-4.15143	-4.15063
icsd-653797-[Pu(mS34)]	-4.1487	-4.14637
icsd-642937-[Mn(cP20)]	-4.14749	-4.1477
icsd-76041-[U(beta)]	-4.138	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13357	-4.1337
icsd-2091-[Se3S5]	-4.12444	-4.12551
icsd-76166-[U(beta)-CrFe]	-4.1244	-4.12415
icsd-52501-[Te(mP4)]	-4.12322	-4.12308
icsd-182732-[BN(P1)]	-4.12243	-4.12219
icsd-173517-[Ge(HP)]	-4.1182	-4.11901
icsd-108326-[Cr3Si]	-4.11575	-4.11542
icsd-656457-[Po(hR1)]	-4.11508	-4.11357
icsd-76156-[bcc-W]	-4.11498	-4.11318
icsd-165132-[B28]	-4.11443	-4.11471
icsd-165725-[Co(tP28)]	-4.09483	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.08957	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08501	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08223	-4.08231
icsd-644520-[N2(epsilon)]	-4.07636	-4.0758
icsd-26463-[S12]	-4.06157	-4.06167
icsd-28540-[H2]	-4.00135	-4.00122
icsd-609832-[P(black)]	-4.0013	-4.00107
icsd-189436-[B(tP50)]	-3.98063	-3.98013
icsd-653719-[Bi]	-3.97821	-3.97936
icsd-236662-[Sn]	-3.96851	-3.96849
icsd-56503-[GaSb]	-3.96845	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95939	-3.95902
icsd-162242-[Ca(III)]	-3.95938	-3.95929
icsd-109018-[Cs(HP)]	-3.95589	-3.96098
icsd-37090-[S6]	-3.88641	-3.88578
icsd-62747-[B(hR12)]	-3.85897	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73662	-3.73622
icsd-181082-[C(P1)]	-3.73642	-3.73666
icsd-109027-[Sr(HP)]	-3.73639	-3.73656
icsd-43211-[Po(alpha)]	-3.73637	-3.73649
icsd-653045-[Se(gamma)]	-3.73622	-3.73554
icsd-616526-[As]	-3.73606	-3.73521
icsd-245956-[Ge]	-3.67782	-3.67432
icsd-185973-[C3N2]	-3.66096	-3.66104
icsd-88820-[Si(HP)]	-3.5814	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24874	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22253	-3.22274
icsd-24892-[N2]	-3.18394	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09759	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8553	6.1765	6.1765	3.6922	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7607	4.4342	4.4342	3.7513	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.4075	3.7671	3.7671	27.21	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8386	3.762	3.762	12.0623	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.1375	6.6655	6.6655	6.6655	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3718	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
146.8352	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
75.5277	4.227	4.227	4.227	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9839	3.7698	3.7698	6.0925	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
66.2	0.0	18.6	0.0	0.0	0.0
0.0	66.2	18.6	0.0	0.0	0.0
18.6	18.6	60.6	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	1.5

Elastic constants [Bi]

1	2	3	4	5	6
50.5	18.2	13.9	0.0	0.0	0.0
18.2	50.5	13.9	0.0	0.0	0.0
13.9	13.9	43.7	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	17.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
52.1	10.2	13.6	2.1	0.0	0.0
10.2	52.1	13.6	0.0	0.0	0.0
13.6	13.6	52.6	0.0	0.0	0.0
2.1	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	2.1
0.0	0.0	0.0	0.0	2.1	20.9

Elastic constants [La]

1	2	3	4	5	6
54.0	11.3	10.6	0.0	0.0	0.0
11.3	54.0	10.6	0.0	0.0	0.0
10.6	10.6	50.7	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	21.3

Elastic constants [diamond]

1	2	3	4	5	6
52.5	51.1	51.1	0.0	0.0	0.0
51.1	52.5	51.1	0.0	0.0	0.0
51.1	51.1	52.5	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	10.1

Elastic constants [sc]

1	2	3	4	5	6
48.5	10.8	10.8	0.0	0.0	0.0
10.8	48.5	10.8	0.0	0.0	0.0
10.8	10.8	48.5	0.0	0.0	0.0
0.0	0.0	0.0	0.5	0.0	0.0
0.0	0.0	0.0	0.0	0.5	0.0
0.0	0.0	0.0	0.0	0.0	0.5

Elastic constants [fcc]

1	2	3	4	5	6
37.6	18.3	18.3	0.0	0.0	0.0
18.3	37.6	18.3	0.0	0.0	0.0
18.3	18.3	37.6	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	34.8	34.8	0.0	0.0	0.0
34.8	0.0	34.8	0.0	0.0	0.0
34.8	34.8	0.0	0.0	0.0	0.0
0.0	0.0	0.0	12.1	0.0	0.0
0.0	0.0	0.0	0.0	12.1	0.0
0.0	0.0	0.0	0.0	0.0	12.1

Elastic constants [hcp]

1	2	3	4	5	6
46.3	7.7	16.7	0.0	0.0	0.0
7.7	46.3	16.7	0.0	0.0	0.0
16.7	16.7	49.5	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	19.3