polymlp-00076-hybrid-0006 (Cr-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-31829-[Graphite(3R)] |
-4.05583 |
-4.0569 |
icsd-652876-[hcp-Mg] |
-4.05583 |
-4.05615 |
icsd-648333-[Pa] |
-4.05583 |
-4.05607 |
icsd-246446-[Bi(III)] |
-4.05583 |
-4.05608 |
icsd-109012-[Li(cI16)] |
-4.05583 |
-4.05121 |
icsd-157920-[IrV] |
-4.05583 |
-4.05607 |
icsd-236858-[O8] |
-4.05583 |
-4.05618 |
icsd-76156-[bcc-W] |
-4.05583 |
-4.05608 |
icsd-97742-[Sb2Te3] |
-4.05583 |
-4.05665 |
icsd-43216-[Sn(tI2)] |
-4.05583 |
-4.05608 |
icsd-656457-[Po(hR1)] |
-4.05583 |
-4.05689 |
icsd-182760-[C(C2/m)] |
-4.05583 |
-4.0564 |
icsd-31692-[Pu(mP16)] |
-4.05582 |
-4.05663 |
icsd-52412-[Sc] |
-4.05582 |
-4.05614 |
icsd-182587-[Nickeline-NiAs] |
-4.05582 |
-4.05615 |
icsd-105489-[FeB] |
-4.05581 |
-4.05123 |
icsd-644520-[N2(epsilon)] |
-4.05581 |
-4.05688 |
icsd-108326-[Cr3Si] |
-3.99314 |
-3.99096 |
icsd-76041-[U(beta)] |
-3.92886 |
-3.92825 |
icsd-76166-[U(beta)-CrFe] |
-3.9288 |
-3.92823 |
icsd-280872-[Ta(tP30)] |
-3.9288 |
-3.92823 |
icsd-30606-[Se(beta)] |
-3.9164 |
-3.92544 |
icsd-57192-[Cs(tP8)] |
-3.86898 |
-3.86667 |
icsd-248474-[Pu(oF8)] |
-3.86459 |
-3.8688 |
icsd-189786-[Si(oS16)] |
-3.86429 |
-3.86853 |
icsd-52501-[Te(mP4)] |
-3.86422 |
-3.86779 |
icsd-2091-[Se3S5] |
-3.86054 |
-3.85809 |
icsd-653797-[Pu(mS34)] |
-3.83873 |
-3.84792 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-3.83347 |
-3.83455 |
icsd-165725-[Co(tP28)] |
-3.81859 |
-3.82303 |
icsd-639810-[In] |
-3.79925 |
-3.79807 |
icsd-168172-[I(Immm)] |
-3.79925 |
-3.79807 |
icsd-194468-[I2] |
-3.79925 |
-3.79874 |
icsd-52916-[La] |
-3.78695 |
-3.79435 |
icsd-642937-[Mn(cP20)] |
-3.78245 |
-3.78767 |
icsd-27249-[CO] |
-3.77259 |
-3.77552 |
icsd-26482-[N2(cP8)] |
-3.77259 |
-3.77553 |
icsd-653381-[U] |
-3.75947 |
-3.74786 |
icsd-187431-[CaHg2] |
-3.72598 |
-3.72479 |
icsd-56897-[SmNiSb] |
-3.72598 |
-3.7248 |
icsd-104296-[Hg(LT)] |
-3.71735 |
-3.71431 |
icsd-15535-[O2(hR2)] |
-3.71734 |
-3.7187 |
icsd-108682-[Pr(hP6)] |
-3.71734 |
-3.71432 |
icsd-248500-[O2(mS4)] |
-3.71723 |
-3.71865 |
icsd-616526-[As] |
-3.6701 |
-3.66891 |
icsd-161381-[K(HP)] |
-3.66411 |
-3.66299 |
icsd-52914-[ccp-Cu] |
-3.66333 |
-3.66062 |
icsd-652633-[Sm] |
-3.65929 |
-3.65982 |
icsd-37090-[S6] |
-3.63714 |
-3.63625 |
icsd-165132-[B28] |
-3.60818 |
-3.61537 |
icsd-609832-[P(black)] |
-3.58872 |
-3.59171 |
icsd-245956-[Ge] |
-3.56121 |
-3.57079 |
icsd-43251-[S8(Fddd)] |
-3.54318 |
-3.54649 |
icsd-24892-[N2] |
-3.48341 |
-3.48414 |
icsd-189460-[MnP] |
-3.46335 |
-3.46586 |
icsd-173517-[Ge(HP)] |
-3.43536 |
-3.45277 |
icsd-26463-[S12] |
-3.41751 |
-3.42195 |
icsd-42679-[Sb(mP4)] |
-3.3639 |
-3.36984 |
icsd-43539-[Ga(Cmcm)] |
-3.35716 |
-3.35361 |
icsd-653719-[Bi] |
-3.35336 |
-3.35714 |
icsd-56503-[GaSb] |
-3.35149 |
-3.35101 |
icsd-236662-[Sn] |
-3.35148 |
-3.35102 |
icsd-162242-[Ca(III)] |
-3.3507 |
-3.35304 |
icsd-109035-[Ca.15Sn.85] |
-3.3459 |
-3.34505 |
icsd-109018-[Cs(HP)] |
-3.34223 |
-3.3447 |
icsd-189436-[B(tP50)] |
-3.32445 |
-3.32923 |
icsd-162256-[Ga] |
-3.27636 |
-3.27632 |
icsd-28540-[H2] |
-3.22225 |
-3.22226 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-3.16087 |
-3.15997 |
icsd-88815-[Graphite(oS16)] |
-3.16086 |
-3.15998 |
icsd-188336-[(Ca8)xCa2] |
-3.16086 |
-3.15997 |
icsd-109028-[Bi(I4/mcm)] |
-3.10198 |
-3.10267 |
icsd-653045-[Se(gamma)] |
-3.07016 |
-3.06925 |
icsd-182732-[BN(P1)] |
-3.07015 |
-3.06822 |
icsd-193439-[Graphite(2H)] |
-3.06498 |
-3.06602 |
icsd-31170-[C(P63mc)] |
-3.06498 |
-3.06602 |
icsd-62747-[B(hR12)] |
-3.04141 |
-3.04534 |
icsd-88820-[Si(HP)] |
-2.64066 |
-2.64111 |
icsd-167204-[Ge(hP8)] |
-2.01246 |
-2.00991 |
icsd-41979-[Diamond-C(cF8)] |
-1.96954 |
-1.96716 |
icsd-181908-[Si(I4/mmm)] |
-1.94331 |
-1.94573 |
icsd-185973-[C3N2] |
-1.64984 |
-1.67249 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7838 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
48.4606 |
4.4642 |
4.4642 |
2.4317 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7838 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
93.0582 |
2.307 |
4.9035 |
8.2261 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
127.5808 |
5.0342 |
5.0342 |
5.0342 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
47.003 |
3.6089 |
3.6089 |
3.6089 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7838 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7838 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
498.9 |
153.6 |
153.6 |
0.0 |
0.0 |
0.0 |
153.6 |
498.9 |
153.6 |
0.0 |
0.0 |
0.0 |
153.6 |
153.6 |
498.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.8 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
355.5 |
143.2 |
153.3 |
0.0 |
0.0 |
0.0 |
143.2 |
355.5 |
153.3 |
0.0 |
0.0 |
0.0 |
153.3 |
153.3 |
286.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
427.0 |
225.5 |
153.6 |
0.0 |
0.0 |
0.0 |
225.5 |
427.0 |
153.6 |
0.0 |
0.0 |
0.0 |
153.6 |
153.6 |
498.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
99.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
99.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
173.7 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
459.4 |
157.5 |
210.7 |
0.0 |
0.0 |
0.0 |
157.5 |
356.8 |
206.4 |
0.0 |
0.0 |
0.0 |
210.7 |
206.4 |
335.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
64.3 |
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 |
5.9 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
56.2 |
138.2 |
138.2 |
0.0 |
0.0 |
0.0 |
138.2 |
56.2 |
138.2 |
0.0 |
0.0 |
0.0 |
138.2 |
138.2 |
56.2 |
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 |
|---|---|---|---|---|---|
71.4 |
322.8 |
322.8 |
0.0 |
0.0 |
0.0 |
322.8 |
71.4 |
322.8 |
0.0 |
0.0 |
0.0 |
322.8 |
322.8 |
71.4 |
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 |
|---|---|---|---|---|---|
498.9 |
153.6 |
153.6 |
0.0 |
0.0 |
0.0 |
153.6 |
498.9 |
153.6 |
0.0 |
0.0 |
0.0 |
153.6 |
153.6 |
498.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.8 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
498.9 |
153.6 |
153.6 |
0.0 |
0.0 |
0.0 |
153.6 |
427.0 |
225.5 |
0.0 |
0.0 |
0.0 |
153.6 |
225.5 |
427.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
173.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
99.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
99.5 |