polymlp-00166-hybrid-0011 (Al-2024-06-06-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-52914-[ccp-Cu] |
-3.42726 |
-3.42526 |
icsd-248500-[O2(mS4)] |
-3.42724 |
-3.4271 |
icsd-236858-[O8] |
-3.42724 |
-3.42763 |
icsd-194468-[I2] |
-3.42723 |
-3.42527 |
icsd-42679-[Sb(mP4)] |
-3.4272 |
-3.42525 |
icsd-168172-[I(Immm)] |
-3.42719 |
-3.42781 |
icsd-639810-[In] |
-3.42718 |
-3.42781 |
icsd-52501-[Te(mP4)] |
-3.42717 |
-3.4276 |
icsd-157920-[IrV] |
-3.42716 |
-3.42781 |
icsd-189786-[Si(oS16)] |
-3.42715 |
-3.4278 |
icsd-104296-[Hg(LT)] |
-3.42711 |
-3.42852 |
icsd-108682-[Pr(hP6)] |
-3.42711 |
-3.42836 |
icsd-52916-[La] |
-3.41453 |
-3.41463 |
icsd-161381-[K(HP)] |
-3.41453 |
-3.41466 |
icsd-652633-[Sm] |
-3.40912 |
-3.4106 |
icsd-653381-[U] |
-3.39562 |
-3.39616 |
icsd-189460-[MnP] |
-3.39561 |
-3.39617 |
icsd-652876-[hcp-Mg] |
-3.39561 |
-3.39616 |
icsd-31692-[Pu(mP16)] |
-3.39557 |
-3.3946 |
icsd-248474-[Pu(oF8)] |
-3.38563 |
-3.38532 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-3.37525 |
-3.37719 |
icsd-109012-[Li(cI16)] |
-3.37078 |
-3.36944 |
icsd-642937-[Mn(cP20)] |
-3.36606 |
-3.36557 |
icsd-76166-[U(beta)-CrFe] |
-3.36264 |
-3.36407 |
icsd-280872-[Ta(tP30)] |
-3.36261 |
-3.36402 |
icsd-76041-[U(beta)] |
-3.36253 |
-3.364 |
icsd-246446-[Bi(III)] |
-3.35448 |
-3.35409 |
icsd-648333-[Pa] |
-3.35446 |
-3.35407 |
icsd-182760-[C(C2/m)] |
-3.35442 |
-3.3545 |
icsd-653719-[Bi] |
-3.35439 |
-3.35535 |
icsd-97742-[Sb2Te3] |
-3.35434 |
-3.35493 |
icsd-52412-[Sc] |
-3.35433 |
-3.35536 |
icsd-105489-[FeB] |
-3.35432 |
-3.35539 |
icsd-108326-[Cr3Si] |
-3.35038 |
-3.34838 |
icsd-43539-[Ga(Cmcm)] |
-3.34472 |
-3.34598 |
icsd-30606-[Se(beta)] |
-3.34372 |
-3.34326 |
icsd-43216-[Sn(tI2)] |
-3.333 |
-3.33288 |
icsd-76156-[bcc-W] |
-3.33275 |
-3.33236 |
icsd-31829-[Graphite(3R)] |
-3.33274 |
-3.3333 |
icsd-656457-[Po(hR1)] |
-3.33273 |
-3.33331 |
icsd-653797-[Pu(mS34)] |
-3.332 |
-3.33286 |
icsd-165725-[Co(tP28)] |
-3.33197 |
-3.33051 |
icsd-2091-[Se3S5] |
-3.32536 |
-3.32717 |
icsd-167204-[Ge(hP8)] |
-3.32449 |
-3.32482 |
icsd-165132-[B28] |
-3.32365 |
-3.32632 |
icsd-26482-[N2(cP8)] |
-3.32295 |
-3.3217 |
icsd-27249-[CO] |
-3.32294 |
-3.32169 |
icsd-24892-[N2] |
-3.32097 |
-3.32197 |
icsd-187431-[CaHg2] |
-3.31474 |
-3.3143 |
icsd-56897-[SmNiSb] |
-3.31469 |
-3.31422 |
icsd-37090-[S6] |
-3.31351 |
-3.31409 |
icsd-609832-[P(black)] |
-3.29982 |
-3.29886 |
icsd-28540-[H2] |
-3.27629 |
-3.2766 |
icsd-57192-[Cs(tP8)] |
-3.26707 |
-3.26584 |
icsd-109028-[Bi(I4/mcm)] |
-3.26648 |
-3.2653 |
icsd-109018-[Cs(HP)] |
-3.25344 |
-3.25359 |
icsd-43251-[S8(Fddd)] |
-3.24908 |
-3.25018 |
icsd-109035-[Ca.15Sn.85] |
-3.21041 |
-3.20945 |
icsd-162242-[Ca(III)] |
-3.21036 |
-3.21008 |
icsd-182587-[Nickeline-NiAs] |
-3.20466 |
-3.20499 |
icsd-31170-[C(P63mc)] |
-3.20465 |
-3.20505 |
icsd-88815-[Graphite(oS16)] |
-3.17166 |
-3.17179 |
icsd-162256-[Ga] |
-3.17017 |
-3.16972 |
icsd-62747-[B(hR12)] |
-3.16849 |
-3.16919 |
icsd-56503-[GaSb] |
-3.14968 |
-3.15027 |
icsd-236662-[Sn] |
-3.1496 |
-3.15017 |
icsd-188336-[(Ca8)xCa2] |
-3.14293 |
-3.14193 |
icsd-15535-[O2(hR2)] |
-3.10735 |
-3.10874 |
icsd-653045-[Se(gamma)] |
-3.05841 |
-3.05704 |
icsd-43211-[Po(alpha)] |
-3.0584 |
-3.05811 |
icsd-616526-[As] |
-3.0584 |
-3.05701 |
icsd-181082-[C(P1)] |
-3.05839 |
-3.05812 |
icsd-109027-[Sr(HP)] |
-3.05838 |
-3.05812 |
icsd-245956-[Ge] |
-3.03742 |
-3.03782 |
icsd-644520-[N2(epsilon)] |
-3.02029 |
-3.02057 |
icsd-26463-[S12] |
-3.00122 |
-3.00145 |
icsd-182732-[BN(P1)] |
-2.93026 |
-2.93124 |
icsd-193439-[Graphite(2H)] |
-2.92941 |
-2.92864 |
icsd-189436-[B(tP50)] |
-2.88316 |
-2.88331 |
icsd-88820-[Si(HP)] |
-2.81725 |
-2.81843 |
icsd-173517-[Ge(HP)] |
-2.76302 |
-2.76232 |
icsd-41979-[Diamond-C(cF8)] |
-2.68312 |
-2.68362 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-2.67768 |
-2.67603 |
icsd-181908-[Si(I4/mmm)] |
-2.66196 |
-2.66215 |
icsd-245950-[Ge(cF136)] |
-2.656 |
-2.65662 |
icsd-185973-[C3N2] |
-2.54015 |
-2.53989 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
33.99 |
3.4755 |
3.4755 |
2.814 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
76.6844 |
5.3007 |
5.3007 |
2.7292 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
33.99 |
3.4755 |
3.4755 |
2.814 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
66.1178 |
2.8533 |
2.8533 |
9.3775 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
220.8402 |
6.0445 |
6.0445 |
6.0445 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
20.1378 |
2.7206 |
2.7206 |
2.7206 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
65.8783 |
4.0388 |
4.0388 |
4.0388 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
33.8061 |
3.2334 |
3.2334 |
3.2334 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
33.2415 |
2.8486 |
2.8486 |
4.7303 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.5 |
106.6 |
63.4 |
0.0 |
0.0 |
0.0 |
106.6 |
37.5 |
63.4 |
0.0 |
0.0 |
0.0 |
63.4 |
63.4 |
124.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
124.2 |
32.3 |
29.2 |
0.0 |
0.0 |
0.0 |
32.3 |
124.2 |
29.2 |
0.0 |
0.0 |
0.0 |
29.2 |
29.2 |
142.9 |
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 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.2 |
33.0 |
63.4 |
0.0 |
0.0 |
0.0 |
33.0 |
111.2 |
63.4 |
0.0 |
0.0 |
0.0 |
63.4 |
63.4 |
124.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.5 |
62.0 |
54.0 |
0.0 |
0.0 |
0.0 |
62.0 |
123.5 |
54.0 |
0.0 |
0.0 |
0.0 |
54.0 |
54.0 |
117.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.8 |
49.3 |
49.3 |
0.0 |
0.0 |
0.0 |
49.3 |
15.8 |
49.3 |
0.0 |
0.0 |
0.0 |
49.3 |
49.3 |
15.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
149.3 |
13.7 |
13.7 |
0.0 |
0.0 |
0.0 |
13.7 |
149.3 |
13.7 |
0.0 |
0.0 |
0.0 |
13.7 |
13.7 |
149.3 |
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 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.9 |
64.3 |
64.3 |
0.0 |
0.0 |
0.0 |
64.3 |
107.9 |
64.3 |
0.0 |
0.0 |
0.0 |
64.3 |
64.3 |
107.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.5 |
82.4 |
82.4 |
0.0 |
0.0 |
0.0 |
82.4 |
50.5 |
82.4 |
0.0 |
0.0 |
0.0 |
82.4 |
82.4 |
50.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
117.5 |
62.6 |
57.1 |
0.0 |
0.0 |
0.0 |
62.6 |
117.5 |
57.1 |
0.0 |
0.0 |
0.0 |
57.1 |
57.1 |
115.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.4 |