polymlp-00165-hybrid-0012 (La-2024-06-10-hybrid)¶
Energy distribution
Prototype structure energy
Equation of state
Equation of state for each structure
Phonon density of states
Prototype structure energy
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-161381-[K(HP)] |
-4.24143 |
-4.24087 |
icsd-52916-[La] |
-4.24141 |
-4.24098 |
icsd-182587-[Nickeline-NiAs] |
-4.2414 |
-4.241 |
icsd-52914-[ccp-Cu] |
-4.23706 |
-4.23583 |
icsd-31829-[Graphite(3R)] |
-4.23706 |
-4.23543 |
icsd-15535-[O2(hR2)] |
-4.23704 |
-4.23557 |
icsd-97742-[Sb2Te3] |
-4.23701 |
-4.236 |
icsd-57192-[Cs(tP8)] |
-4.237 |
-4.23542 |
icsd-194468-[I2] |
-4.237 |
-4.23566 |
icsd-104296-[Hg(LT)] |
-4.23698 |
-4.24017 |
icsd-168172-[I(Immm)] |
-4.23697 |
-4.23605 |
icsd-639810-[In] |
-4.23696 |
-4.23599 |
icsd-182760-[C(C2/m)] |
-4.23693 |
-4.23618 |
icsd-108682-[Pr(hP6)] |
-4.23683 |
-4.24 |
icsd-189786-[Si(oS16)] |
-4.23682 |
-4.23533 |
icsd-157920-[IrV] |
-4.23671 |
-4.2355 |
icsd-248500-[O2(mS4)] |
-4.23655 |
-4.2357 |
icsd-652633-[Sm] |
-4.23366 |
-4.23468 |
icsd-236858-[O8] |
-4.21266 |
-4.21127 |
icsd-189460-[MnP] |
-4.21263 |
-4.21117 |
icsd-42679-[Sb(mP4)] |
-4.21248 |
-4.21131 |
icsd-31692-[Pu(mP16)] |
-4.21246 |
-4.21114 |
icsd-652876-[hcp-Mg] |
-4.21246 |
-4.2116 |
icsd-653381-[U] |
-4.21238 |
-4.21111 |
icsd-193439-[Graphite(2H)] |
-4.21108 |
-4.21175 |
icsd-56897-[SmNiSb] |
-4.21085 |
-4.21048 |
icsd-187431-[CaHg2] |
-4.21084 |
-4.21058 |
icsd-30606-[Se(beta)] |
-4.20423 |
-4.20495 |
icsd-248474-[Pu(oF8)] |
-4.18056 |
-4.17947 |
icsd-26482-[N2(cP8)] |
-4.17989 |
-4.17973 |
icsd-27249-[CO] |
-4.17987 |
-4.18001 |
icsd-167204-[Ge(hP8)] |
-4.17614 |
-4.18126 |
icsd-52412-[Sc] |
-4.16286 |
-4.16203 |
icsd-105489-[FeB] |
-4.16265 |
-4.16688 |
icsd-109012-[Li(cI16)] |
-4.15778 |
-4.16188 |
icsd-280872-[Ta(tP30)] |
-4.15643 |
-4.15784 |
icsd-31170-[C(P63mc)] |
-4.15147 |
-4.14923 |
icsd-162256-[Ga] |
-4.15147 |
-4.14918 |
icsd-246446-[Bi(III)] |
-4.15138 |
-4.15063 |
icsd-653797-[Pu(mS34)] |
-4.1481 |
-4.14637 |
icsd-642937-[Mn(cP20)] |
-4.14718 |
-4.1477 |
icsd-76041-[U(beta)] |
-4.13815 |
-4.13688 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-4.13369 |
-4.1337 |
icsd-2091-[Se3S5] |
-4.12468 |
-4.12551 |
icsd-76166-[U(beta)-CrFe] |
-4.12405 |
-4.12415 |
icsd-52501-[Te(mP4)] |
-4.1231 |
-4.12308 |
icsd-182732-[BN(P1)] |
-4.12247 |
-4.12219 |
icsd-173517-[Ge(HP)] |
-4.11798 |
-4.11901 |
icsd-108326-[Cr3Si] |
-4.11578 |
-4.11542 |
icsd-656457-[Po(hR1)] |
-4.11496 |
-4.11357 |
icsd-76156-[bcc-W] |
-4.1149 |
-4.11318 |
icsd-165132-[B28] |
-4.1146 |
-4.11471 |
icsd-165725-[Co(tP28)] |
-4.09326 |
-4.09301 |
icsd-188336-[(Ca8)xCa2] |
-4.08956 |
-4.08996 |
icsd-109028-[Bi(I4/mcm)] |
-4.08504 |
-4.08525 |
icsd-43539-[Ga(Cmcm)] |
-4.08224 |
-4.08231 |
icsd-644520-[N2(epsilon)] |
-4.07639 |
-4.0758 |
icsd-26463-[S12] |
-4.06179 |
-4.06167 |
icsd-28540-[H2] |
-4.00138 |
-4.00122 |
icsd-609832-[P(black)] |
-4.00133 |
-4.00107 |
icsd-189436-[B(tP50)] |
-3.98055 |
-3.98013 |
icsd-653719-[Bi] |
-3.97851 |
-3.97936 |
icsd-236662-[Sn] |
-3.96852 |
-3.96849 |
icsd-56503-[GaSb] |
-3.96846 |
-3.96859 |
icsd-109035-[Ca.15Sn.85] |
-3.95924 |
-3.95902 |
icsd-162242-[Ca(III)] |
-3.95923 |
-3.95929 |
icsd-109018-[Cs(HP)] |
-3.95597 |
-3.96098 |
icsd-37090-[S6] |
-3.88651 |
-3.88578 |
icsd-62747-[B(hR12)] |
-3.85897 |
-3.85846 |
icsd-88815-[Graphite(oS16)] |
-3.73662 |
-3.73622 |
icsd-181082-[C(P1)] |
-3.73641 |
-3.73666 |
icsd-109027-[Sr(HP)] |
-3.73637 |
-3.73656 |
icsd-43211-[Po(alpha)] |
-3.73635 |
-3.73649 |
icsd-653045-[Se(gamma)] |
-3.73622 |
-3.73554 |
icsd-616526-[As] |
-3.73599 |
-3.73521 |
icsd-245956-[Ge] |
-3.67702 |
-3.67432 |
icsd-185973-[C3N2] |
-3.66086 |
-3.66104 |
icsd-88820-[Si(HP)] |
-3.58158 |
-3.58053 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-3.24877 |
-3.25013 |
icsd-41979-[Diamond-C(cF8)] |
-3.22244 |
-3.22274 |
icsd-24892-[N2] |
-3.18391 |
-3.18327 |
icsd-181908-[Si(I4/mmm)] |
-3.09756 |
-3.09684 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
140.8594 |
6.1766 |
6.1766 |
3.6922 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
73.7595 |
4.4344 |
4.4344 |
3.751 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
334.3821 |
3.7667 |
3.7667 |
27.2133 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
147.8452 |
3.7619 |
3.7619 |
12.0633 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
296.1293 |
6.6654 |
6.6654 |
6.6654 |
90.0 |
90.0 |
90.0 |
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 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
146.828 |
5.2756 |
5.2756 |
5.2756 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
75.3151 |
4.2231 |
4.2231 |
4.2231 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
74.9883 |
3.7702 |
3.7702 |
6.0918 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.1 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
63.1 |
18.8 |
0.0 |
0.0 |
0.0 |
18.8 |
18.8 |
64.0 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.3 |
18.8 |
13.7 |
0.0 |
0.0 |
0.0 |
18.8 |
50.3 |
13.7 |
0.0 |
0.0 |
0.0 |
13.7 |
13.7 |
43.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.9 |
11.0 |
13.9 |
2.3 |
0.0 |
0.0 |
11.0 |
51.9 |
13.9 |
0.0 |
0.0 |
0.0 |
13.9 |
13.9 |
54.4 |
0.0 |
0.0 |
0.0 |
2.3 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
2.2 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
20.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.8 |
11.9 |
10.6 |
0.0 |
0.0 |
0.0 |
11.9 |
53.8 |
10.6 |
0.0 |
0.0 |
0.0 |
10.6 |
10.6 |
51.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.8 |
46.7 |
46.7 |
0.0 |
0.0 |
0.0 |
46.7 |
53.8 |
46.7 |
0.0 |
0.0 |
0.0 |
46.7 |
46.7 |
53.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.8 |
10.3 |
10.3 |
0.0 |
0.0 |
0.0 |
10.3 |
47.8 |
10.3 |
0.0 |
0.0 |
0.0 |
10.3 |
10.3 |
47.8 |
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 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.5 |
18.0 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
37.5 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
18.0 |
37.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
0.0 |
34.7 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
0.0 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
0.0 |
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 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.6 |
8.5 |
16.9 |
0.0 |
0.0 |
0.0 |
8.5 |
45.6 |
16.9 |
0.0 |
0.0 |
0.0 |
16.9 |
16.9 |
49.8 |
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 |
18.6 |