polymlp-00136 (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]	-4.24152	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.2415	-4.241
icsd-52914-[ccp-Cu]	-4.23709	-4.23583
icsd-31829-[Graphite(3R)]	-4.23709	-4.23543
icsd-15535-[O2(hR2)]	-4.23706	-4.23557
icsd-97742-[Sb2Te3]	-4.23703	-4.236
icsd-57192-[Cs(tP8)]	-4.23703	-4.23542
icsd-194468-[I2]	-4.23702	-4.23566
icsd-104296-[Hg(LT)]	-4.237	-4.24017
icsd-168172-[I(Immm)]	-4.23699	-4.23605
icsd-639810-[In]	-4.23697	-4.23599
icsd-182760-[C(C2/m)]	-4.23696	-4.23618
icsd-108682-[Pr(hP6)]	-4.23685	-4.24
icsd-189786-[Si(oS16)]	-4.23685	-4.23533
icsd-157920-[IrV]	-4.23672	-4.2355
icsd-248500-[O2(mS4)]	-4.23655	-4.2357
icsd-652633-[Sm]	-4.23342	-4.23468
icsd-236858-[O8]	-4.21285	-4.21127
icsd-189460-[MnP]	-4.21283	-4.21117
icsd-42679-[Sb(mP4)]	-4.21268	-4.21131
icsd-31692-[Pu(mP16)]	-4.21266	-4.21114
icsd-652876-[hcp-Mg]	-4.21263	-4.2116
icsd-653381-[U]	-4.21263	-4.21111
icsd-193439-[Graphite(2H)]	-4.21084	-4.21175
icsd-56897-[SmNiSb]	-4.21081	-4.21048
icsd-187431-[CaHg2]	-4.21081	-4.21058
icsd-30606-[Se(beta)]	-4.2033	-4.20495
icsd-248474-[Pu(oF8)]	-4.18039	-4.17947
icsd-26482-[N2(cP8)]	-4.17993	-4.17973
icsd-27249-[CO]	-4.1799	-4.18001
icsd-167204-[Ge(hP8)]	-4.17405	-4.18126
icsd-52412-[Sc]	-4.16222	-4.16203
icsd-105489-[FeB]	-4.16196	-4.16688
icsd-109012-[Li(cI16)]	-4.15861	-4.16188
icsd-280872-[Ta(tP30)]	-4.15699	-4.15784
icsd-31170-[C(P63mc)]	-4.15156	-4.14923
icsd-162256-[Ga]	-4.15156	-4.14918
icsd-246446-[Bi(III)]	-4.15147	-4.15063
icsd-653797-[Pu(mS34)]	-4.1497	-4.14637
icsd-642937-[Mn(cP20)]	-4.14738	-4.1477
icsd-76041-[U(beta)]	-4.13726	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13341	-4.1337
icsd-76166-[U(beta)-CrFe]	-4.12395	-4.12415
icsd-2091-[Se3S5]	-4.12338	-4.12551
icsd-52501-[Te(mP4)]	-4.12272	-4.12308
icsd-182732-[BN(P1)]	-4.12246	-4.12219
icsd-173517-[Ge(HP)]	-4.11761	-4.11901
icsd-108326-[Cr3Si]	-4.11581	-4.11542
icsd-76156-[bcc-W]	-4.11543	-4.11318
icsd-656457-[Po(hR1)]	-4.11543	-4.11357
icsd-165132-[B28]	-4.11409	-4.11471
icsd-165725-[Co(tP28)]	-4.09286	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.08963	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08485	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08224	-4.08231
icsd-644520-[N2(epsilon)]	-4.0763	-4.0758
icsd-26463-[S12]	-4.06108	-4.06167
icsd-28540-[H2]	-4.00144	-4.00122
icsd-609832-[P(black)]	-4.00139	-4.00107
icsd-189436-[B(tP50)]	-3.98054	-3.98013
icsd-653719-[Bi]	-3.97773	-3.97936
icsd-236662-[Sn]	-3.96855	-3.96849
icsd-56503-[GaSb]	-3.9685	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95939	-3.95902
icsd-162242-[Ca(III)]	-3.95939	-3.95929
icsd-109018-[Cs(HP)]	-3.95602	-3.96098
icsd-37090-[S6]	-3.88647	-3.88578
icsd-62747-[B(hR12)]	-3.85862	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73679	-3.73622
icsd-181082-[C(P1)]	-3.73641	-3.73666
icsd-109027-[Sr(HP)]	-3.73638	-3.73656
icsd-43211-[Po(alpha)]	-3.73636	-3.73649
icsd-653045-[Se(gamma)]	-3.7362	-3.73554
icsd-616526-[As]	-3.73599	-3.73521
icsd-245956-[Ge]	-3.67839	-3.67432
icsd-185973-[C3N2]	-3.66113	-3.66104
icsd-88820-[Si(HP)]	-3.5817	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24858	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22243	-3.22274
icsd-24892-[N2]	-3.18396	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09775	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.9286	6.1798	6.1798	3.6903	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7502	4.4339	4.4339	3.7515	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.5349	3.7666	3.7666	27.2272	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8088	3.7627	3.7627	12.055	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.0138	6.6645	6.6645	6.6645	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3731	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
146.8453	5.2758	5.2758	5.2758	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9687	4.2166	4.2166	4.2166	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9387	3.7699	3.7699	6.0885	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
67.7	0.0	18.6	0.0	0.0	0.0
0.0	67.7	18.6	0.0	0.0	0.0
18.6	18.6	55.1	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	0.3

Elastic constants [Bi]

1	2	3	4	5	6
50.5	16.2	14.4	0.0	0.0	0.0
16.2	50.5	14.4	0.0	0.0	0.0
14.4	14.4	43.3	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
53.5	12.3	12.5	2.2	0.0	0.0
12.3	53.5	12.5	0.0	0.0	0.0
12.5	12.5	52.2	0.0	0.0	0.0
2.2	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	2.2
0.0	0.0	0.0	0.0	2.2	20.6

Elastic constants [La]

1	2	3	4	5	6
56.7	13.8	11.0	0.0	0.0	0.0
13.8	56.7	11.0	0.0	0.0	0.0
11.0	11.0	49.5	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	21.4

Elastic constants [diamond]

1	2	3	4	5	6
59.6	49.9	49.9	0.0	0.0	0.0
49.9	59.6	49.9	0.0	0.0	0.0
49.9	49.9	59.6	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	0.0
0.0	0.0	0.0	0.0	0.0	9.6

Elastic constants [sc]

1	2	3	4	5	6
47.8	9.3	9.3	0.0	0.0	0.0
9.3	47.8	9.3	0.0	0.0	0.0
9.3	9.3	47.8	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

Elastic constants [fcc]

1	2	3	4	5	6
37.8	19.2	19.2	0.0	0.0	0.0
19.2	37.8	19.2	0.0	0.0	0.0
19.2	19.2	37.8	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	22.1

Elastic constants [bcc]

1	2	3	4	5	6
0.0	35.8	35.8	0.0	0.0	0.0
35.8	0.0	35.8	0.0	0.0	0.0
35.8	35.8	0.0	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	11.9

Elastic constants [hcp]

1	2	3	4	5	6
46.1	9.5	14.2	0.0	0.0	0.0
9.5	46.1	14.2	0.0	0.0	0.0
14.2	14.2	47.3	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	18.4