polymlp-00097-hybrid-0003 (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-648333-[Pa] |
-4.05575 |
-4.05607 |
icsd-652876-[hcp-Mg] |
-4.05575 |
-4.05615 |
icsd-31829-[Graphite(3R)] |
-4.05575 |
-4.0569 |
icsd-109012-[Li(cI16)] |
-4.05574 |
-4.05121 |
icsd-246446-[Bi(III)] |
-4.05574 |
-4.05608 |
icsd-157920-[IrV] |
-4.05574 |
-4.05607 |
icsd-97742-[Sb2Te3] |
-4.05574 |
-4.05665 |
icsd-236858-[O8] |
-4.05574 |
-4.05618 |
icsd-656457-[Po(hR1)] |
-4.05574 |
-4.05689 |
icsd-76156-[bcc-W] |
-4.05574 |
-4.05608 |
icsd-43216-[Sn(tI2)] |
-4.05574 |
-4.05608 |
icsd-182760-[C(C2/m)] |
-4.05574 |
-4.0564 |
icsd-31692-[Pu(mP16)] |
-4.05574 |
-4.05663 |
icsd-52412-[Sc] |
-4.05574 |
-4.05614 |
icsd-182587-[Nickeline-NiAs] |
-4.05573 |
-4.05615 |
icsd-105489-[FeB] |
-4.05573 |
-4.05123 |
icsd-644520-[N2(epsilon)] |
-4.05572 |
-4.05688 |
icsd-108326-[Cr3Si] |
-3.99131 |
-3.99096 |
icsd-76166-[U(beta)-CrFe] |
-3.93057 |
-3.92823 |
icsd-280872-[Ta(tP30)] |
-3.93057 |
-3.92823 |
icsd-76041-[U(beta)] |
-3.93049 |
-3.92825 |
icsd-30606-[Se(beta)] |
-3.912 |
-3.92544 |
icsd-57192-[Cs(tP8)] |
-3.86998 |
-3.86667 |
icsd-248474-[Pu(oF8)] |
-3.86178 |
-3.8688 |
icsd-2091-[Se3S5] |
-3.86053 |
-3.85809 |
icsd-189786-[Si(oS16)] |
-3.858 |
-3.86853 |
icsd-52501-[Te(mP4)] |
-3.85779 |
-3.86779 |
icsd-653797-[Pu(mS34)] |
-3.84157 |
-3.84792 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-3.8329 |
-3.83455 |
icsd-165725-[Co(tP28)] |
-3.82032 |
-3.82303 |
icsd-639810-[In] |
-3.80014 |
-3.79807 |
icsd-168172-[I(Immm)] |
-3.80014 |
-3.79807 |
icsd-194468-[I2] |
-3.80014 |
-3.79874 |
icsd-52916-[La] |
-3.78428 |
-3.79435 |
icsd-642937-[Mn(cP20)] |
-3.77973 |
-3.78767 |
icsd-27249-[CO] |
-3.77099 |
-3.77552 |
icsd-26482-[N2(cP8)] |
-3.77095 |
-3.77553 |
icsd-653381-[U] |
-3.76444 |
-3.74786 |
icsd-56897-[SmNiSb] |
-3.72554 |
-3.7248 |
icsd-187431-[CaHg2] |
-3.72553 |
-3.72479 |
icsd-104296-[Hg(LT)] |
-3.71688 |
-3.71431 |
icsd-15535-[O2(hR2)] |
-3.71688 |
-3.7187 |
icsd-108682-[Pr(hP6)] |
-3.71687 |
-3.71432 |
icsd-248500-[O2(mS4)] |
-3.71671 |
-3.71865 |
icsd-616526-[As] |
-3.67066 |
-3.66891 |
icsd-52914-[ccp-Cu] |
-3.66427 |
-3.66062 |
icsd-161381-[K(HP)] |
-3.66244 |
-3.66299 |
icsd-652633-[Sm] |
-3.65976 |
-3.65982 |
icsd-37090-[S6] |
-3.63631 |
-3.63625 |
icsd-165132-[B28] |
-3.60948 |
-3.61537 |
icsd-609832-[P(black)] |
-3.58658 |
-3.59171 |
icsd-245956-[Ge] |
-3.55839 |
-3.57079 |
icsd-43251-[S8(Fddd)] |
-3.54163 |
-3.54649 |
icsd-24892-[N2] |
-3.48463 |
-3.48414 |
icsd-189460-[MnP] |
-3.46174 |
-3.46586 |
icsd-173517-[Ge(HP)] |
-3.42846 |
-3.45277 |
icsd-26463-[S12] |
-3.41586 |
-3.42195 |
icsd-42679-[Sb(mP4)] |
-3.36121 |
-3.36984 |
icsd-43539-[Ga(Cmcm)] |
-3.3576 |
-3.35361 |
icsd-56503-[GaSb] |
-3.35158 |
-3.35101 |
icsd-236662-[Sn] |
-3.35156 |
-3.35102 |
icsd-653719-[Bi] |
-3.35103 |
-3.35714 |
icsd-162242-[Ca(III)] |
-3.35065 |
-3.35304 |
icsd-109035-[Ca.15Sn.85] |
-3.34742 |
-3.34505 |
icsd-109018-[Cs(HP)] |
-3.34264 |
-3.3447 |
icsd-189436-[B(tP50)] |
-3.32133 |
-3.32923 |
icsd-162256-[Ga] |
-3.27647 |
-3.27632 |
icsd-28540-[H2] |
-3.22135 |
-3.22226 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-3.16093 |
-3.15997 |
icsd-88815-[Graphite(oS16)] |
-3.16092 |
-3.15998 |
icsd-188336-[(Ca8)xCa2] |
-3.16091 |
-3.15997 |
icsd-109028-[Bi(I4/mcm)] |
-3.10169 |
-3.10267 |
icsd-653045-[Se(gamma)] |
-3.07003 |
-3.06925 |
icsd-182732-[BN(P1)] |
-3.07002 |
-3.06822 |
icsd-193439-[Graphite(2H)] |
-3.06434 |
-3.06602 |
icsd-31170-[C(P63mc)] |
-3.06434 |
-3.06602 |
icsd-62747-[B(hR12)] |
-3.0448 |
-3.04534 |
icsd-88820-[Si(HP)] |
-2.64226 |
-2.64111 |
icsd-167204-[Ge(hP8)] |
-2.01394 |
-2.00991 |
icsd-41979-[Diamond-C(cF8)] |
-1.9702 |
-1.96716 |
icsd-181908-[Si(I4/mmm)] |
-1.94179 |
-1.94573 |
icsd-185973-[C3N2] |
-1.6531 |
-1.67249 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7822 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
48.4417 |
4.474 |
4.474 |
2.4201 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
48.4314 |
4.4361 |
4.5125 |
2.4194 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
105.7759 |
2.4835 |
2.4835 |
19.8034 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
92.9645 |
2.3085 |
4.8721 |
8.2657 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
127.611 |
5.0346 |
5.0346 |
5.0346 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
46.9958 |
3.6087 |
3.6087 |
3.6087 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7822 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.7822 |
2.8349 |
2.8349 |
2.8349 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
482.5 |
162.9 |
162.9 |
0.0 |
0.0 |
0.0 |
162.9 |
482.5 |
162.9 |
0.0 |
0.0 |
0.0 |
162.9 |
162.9 |
482.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
358.2 |
108.5 |
162.3 |
0.0 |
0.0 |
0.0 |
108.5 |
358.2 |
162.3 |
0.0 |
0.0 |
0.0 |
162.3 |
162.3 |
259.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
320.5 |
118.2 |
190.2 |
0.0 |
41.3 |
0.0 |
118.2 |
356.2 |
149.9 |
0.0 |
0.0 |
0.0 |
190.2 |
149.9 |
257.5 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
0.0 |
0.0 |
41.3 |
0.0 |
9.4 |
0.0 |
63.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
156.5 |
377.6 |
193.2 |
9.0 |
0.0 |
0.0 |
377.6 |
156.5 |
193.2 |
0.0 |
0.0 |
0.0 |
193.2 |
193.2 |
324.7 |
0.0 |
0.0 |
0.0 |
9.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
9.3 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
468.1 |
144.2 |
200.0 |
0.0 |
0.0 |
0.0 |
144.2 |
336.3 |
195.4 |
0.0 |
0.0 |
0.0 |
200.0 |
195.4 |
348.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
58.7 |
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 |
2.5 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
23.7 |
109.5 |
109.5 |
0.0 |
0.0 |
0.0 |
109.5 |
23.7 |
109.5 |
0.0 |
0.0 |
0.0 |
109.5 |
109.5 |
23.7 |
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 |
|---|---|---|---|---|---|
100.6 |
326.3 |
326.3 |
0.0 |
0.0 |
0.0 |
326.3 |
100.6 |
326.3 |
0.0 |
0.0 |
0.0 |
326.3 |
326.3 |
100.6 |
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 |
|---|---|---|---|---|---|
482.5 |
162.9 |
162.9 |
0.0 |
0.0 |
0.0 |
162.9 |
482.5 |
162.9 |
0.0 |
0.0 |
0.0 |
162.9 |
162.9 |
482.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
482.5 |
162.7 |
162.7 |
0.0 |
0.0 |
0.0 |
162.7 |
419.2 |
222.9 |
0.0 |
0.0 |
0.0 |
162.7 |
222.9 |
419.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
161.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
94.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
94.9 |