polymlp-00107 (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]	-4.24125	-4.24098
icsd-182587-[Nickeline-NiAs]	-4.24123	-4.241
icsd-52914-[ccp-Cu]	-4.23708	-4.23583
icsd-31829-[Graphite(3R)]	-4.23708	-4.23543
icsd-15535-[O2(hR2)]	-4.23705	-4.23557
icsd-97742-[Sb2Te3]	-4.23702	-4.236
icsd-57192-[Cs(tP8)]	-4.23702	-4.23542
icsd-194468-[I2]	-4.23701	-4.23566
icsd-104296-[Hg(LT)]	-4.23699	-4.24017
icsd-168172-[I(Immm)]	-4.23698	-4.23605
icsd-639810-[In]	-4.23696	-4.23599
icsd-182760-[C(C2/m)]	-4.23694	-4.23618
icsd-189786-[Si(oS16)]	-4.23685	-4.23533
icsd-108682-[Pr(hP6)]	-4.23684	-4.24
icsd-157920-[IrV]	-4.23674	-4.2355
icsd-248500-[O2(mS4)]	-4.23659	-4.2357
icsd-652633-[Sm]	-4.23313	-4.23468
icsd-236858-[O8]	-4.21276	-4.21127
icsd-189460-[MnP]	-4.21274	-4.21117
icsd-42679-[Sb(mP4)]	-4.21259	-4.21131
icsd-31692-[Pu(mP16)]	-4.21258	-4.21114
icsd-652876-[hcp-Mg]	-4.21256	-4.2116
icsd-653381-[U]	-4.21254	-4.21111
icsd-56897-[SmNiSb]	-4.21101	-4.21048
icsd-187431-[CaHg2]	-4.211	-4.21058
icsd-193439-[Graphite(2H)]	-4.21008	-4.21175
icsd-30606-[Se(beta)]	-4.20212	-4.20495
icsd-248474-[Pu(oF8)]	-4.18066	-4.17947
icsd-26482-[N2(cP8)]	-4.17982	-4.17973
icsd-27249-[CO]	-4.17977	-4.18001
icsd-167204-[Ge(hP8)]	-4.17523	-4.18126
icsd-52412-[Sc]	-4.16155	-4.16203
icsd-105489-[FeB]	-4.16123	-4.16688
icsd-109012-[Li(cI16)]	-4.15825	-4.16188
icsd-280872-[Ta(tP30)]	-4.15703	-4.15784
icsd-162256-[Ga]	-4.15157	-4.14918
icsd-31170-[C(P63mc)]	-4.15156	-4.14923
icsd-246446-[Bi(III)]	-4.15144	-4.15063
icsd-653797-[Pu(mS34)]	-4.1507	-4.14637
icsd-642937-[Mn(cP20)]	-4.14684	-4.1477
icsd-76041-[U(beta)]	-4.13612	-4.13688
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.13302	-4.1337
icsd-76166-[U(beta)-CrFe]	-4.12379	-4.12415
icsd-182732-[BN(P1)]	-4.12247	-4.12219
icsd-52501-[Te(mP4)]	-4.12234	-4.12308
icsd-2091-[Se3S5]	-4.12191	-4.12551
icsd-173517-[Ge(HP)]	-4.11699	-4.11901
icsd-76156-[bcc-W]	-4.11686	-4.11318
icsd-656457-[Po(hR1)]	-4.11674	-4.11357
icsd-108326-[Cr3Si]	-4.11598	-4.11542
icsd-165132-[B28]	-4.11438	-4.11471
icsd-165725-[Co(tP28)]	-4.09772	-4.09301
icsd-188336-[(Ca8)xCa2]	-4.0897	-4.08996
icsd-109028-[Bi(I4/mcm)]	-4.08477	-4.08525
icsd-43539-[Ga(Cmcm)]	-4.08231	-4.08231
icsd-644520-[N2(epsilon)]	-4.07617	-4.0758
icsd-26463-[S12]	-4.0606	-4.06167
icsd-28540-[H2]	-4.00146	-4.00122
icsd-609832-[P(black)]	-4.0014	-4.00107
icsd-189436-[B(tP50)]	-3.98052	-3.98013
icsd-653719-[Bi]	-3.97747	-3.97936
icsd-236662-[Sn]	-3.96857	-3.96849
icsd-56503-[GaSb]	-3.9685	-3.96859
icsd-109035-[Ca.15Sn.85]	-3.95937	-3.95902
icsd-162242-[Ca(III)]	-3.95936	-3.95929
icsd-109018-[Cs(HP)]	-3.95626	-3.96098
icsd-37090-[S6]	-3.88715	-3.88578
icsd-62747-[B(hR12)]	-3.85891	-3.85846
icsd-88815-[Graphite(oS16)]	-3.73686	-3.73622
icsd-181082-[C(P1)]	-3.73643	-3.73666
icsd-109027-[Sr(HP)]	-3.7364	-3.73656
icsd-43211-[Po(alpha)]	-3.73637	-3.73649
icsd-653045-[Se(gamma)]	-3.73622	-3.73554
icsd-616526-[As]	-3.736	-3.73521
icsd-245956-[Ge]	-3.67753	-3.67432
icsd-185973-[C3N2]	-3.66101	-3.66104
icsd-88820-[Si(HP)]	-3.58197	-3.58053
icsd-30101-[Wurtzite-ZnS(2H)]	-3.24868	-3.25013
icsd-41979-[Diamond-C(cF8)]	-3.22244	-3.22274
icsd-24892-[N2]	-3.18403	-3.18327
icsd-181908-[Si(I4/mmm)]	-3.09762	-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.7256	6.1773	6.1773	3.6878	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7513	4.434	4.434	3.7513	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
334.6216	3.7662	3.7662	27.2409	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.8503	3.7627	3.7627	12.0584	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.6594	6.6619	6.6619	6.6619	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
36.3776	3.3134	3.3134	3.3134	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
146.8493	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
74.4572	4.207	4.207	4.207	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
74.9554	3.7702	3.7702	6.0889	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn]

1	2	3	4	5	6
60.5	0.0	17.1	0.0	0.0	0.0
0.0	60.5	17.1	0.0	0.0	0.0
17.1	17.1	52.0	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	0.0

Elastic constants [Bi]

1	2	3	4	5	6
52.1	15.8	13.6	0.0	0.0	0.0
15.8	52.1	13.6	0.0	0.0	0.0
13.6	13.6	51.9	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
50.2	9.9	14.1	2.4	0.0	0.0
9.9	50.2	14.1	0.0	0.0	0.0
14.1	14.1	51.3	0.0	0.0	0.0
2.4	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	2.4
0.0	0.0	0.0	0.0	2.4	20.1

Elastic constants [La]

1	2	3	4	5	6
53.1	10.2	12.4	0.0	0.0	0.0
10.2	53.1	12.4	0.0	0.0	0.0
12.4	12.4	50.5	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	21.4

Elastic constants [diamond]

1	2	3	4	5	6
47.7	36.9	36.9	0.0	0.0	0.0
36.9	47.7	36.9	0.0	0.0	0.0
36.9	36.9	47.7	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
0.0	0.0	0.0	0.0	0.0	11.3

Elastic constants [sc]

1	2	3	4	5	6
46.5	10.0	10.0	0.0	0.0	0.0
10.0	46.5	10.0	0.0	0.0	0.0
10.0	10.0	46.5	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	0.7

Elastic constants [fcc]

1	2	3	4	5	6
38.9	20.1	20.1	0.0	0.0	0.0
20.1	38.9	20.1	0.0	0.0	0.0
20.1	20.1	38.9	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	23.5

Elastic constants [bcc]

1	2	3	4	5	6
0.0	38.9	38.9	0.0	0.0	0.0
38.9	0.0	38.9	0.0	0.0	0.0
38.9	38.9	0.0	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	10.7

Elastic constants [hcp]

1	2	3	4	5	6
42.4	8.5	14.0	0.0	0.0	0.0
8.5	42.4	14.0	0.0	0.0	0.0
14.0	14.0	47.1	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	16.9