polymlp-00097 (Cr-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 |
MLP (eV/atom) |
DFT (eV/atom) |
|---|---|---|
icsd-648333-[Pa] |
-4.05552 |
-4.05607 |
icsd-652876-[hcp-Mg] |
-4.05552 |
-4.05615 |
icsd-109012-[Li(cI16)] |
-4.05552 |
-4.05121 |
icsd-31829-[Graphite(3R)] |
-4.05552 |
-4.0569 |
icsd-157920-[IrV] |
-4.05552 |
-4.05607 |
icsd-246446-[Bi(III)] |
-4.05552 |
-4.05608 |
icsd-97742-[Sb2Te3] |
-4.05552 |
-4.05665 |
icsd-656457-[Po(hR1)] |
-4.05552 |
-4.05689 |
icsd-236858-[O8] |
-4.05552 |
-4.05618 |
icsd-76156-[bcc-W] |
-4.05551 |
-4.05608 |
icsd-182760-[C(C2/m)] |
-4.05551 |
-4.0564 |
icsd-31692-[Pu(mP16)] |
-4.05551 |
-4.05663 |
icsd-52412-[Sc] |
-4.05551 |
-4.05614 |
icsd-43216-[Sn(tI2)] |
-4.05551 |
-4.05608 |
icsd-182587-[Nickeline-NiAs] |
-4.05551 |
-4.05615 |
icsd-105489-[FeB] |
-4.0555 |
-4.05123 |
icsd-644520-[N2(epsilon)] |
-4.05549 |
-4.05688 |
icsd-108326-[Cr3Si] |
-3.99068 |
-3.99096 |
icsd-76166-[U(beta)-CrFe] |
-3.93171 |
-3.92823 |
icsd-280872-[Ta(tP30)] |
-3.93171 |
-3.92823 |
icsd-76041-[U(beta)] |
-3.93151 |
-3.92825 |
icsd-30606-[Se(beta)] |
-3.91202 |
-3.92544 |
icsd-57192-[Cs(tP8)] |
-3.86723 |
-3.86667 |
icsd-248474-[Pu(oF8)] |
-3.85979 |
-3.8688 |
icsd-189786-[Si(oS16)] |
-3.85593 |
-3.86853 |
icsd-2091-[Se3S5] |
-3.85566 |
-3.85809 |
icsd-52501-[Te(mP4)] |
-3.85565 |
-3.86779 |
icsd-653797-[Pu(mS34)] |
-3.83683 |
-3.84792 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-3.83433 |
-3.83455 |
icsd-165725-[Co(tP28)] |
-3.81817 |
-3.82303 |
icsd-168172-[I(Immm)] |
-3.80039 |
-3.79807 |
icsd-639810-[In] |
-3.80039 |
-3.79807 |
icsd-194468-[I2] |
-3.80038 |
-3.79874 |
icsd-52916-[La] |
-3.78551 |
-3.79435 |
icsd-642937-[Mn(cP20)] |
-3.77707 |
-3.78767 |
icsd-653381-[U] |
-3.76889 |
-3.74786 |
icsd-27249-[CO] |
-3.7672 |
-3.77552 |
icsd-26482-[N2(cP8)] |
-3.76719 |
-3.77553 |
icsd-56897-[SmNiSb] |
-3.72473 |
-3.7248 |
icsd-187431-[CaHg2] |
-3.72472 |
-3.72479 |
icsd-104296-[Hg(LT)] |
-3.71637 |
-3.71431 |
icsd-15535-[O2(hR2)] |
-3.71636 |
-3.7187 |
icsd-108682-[Pr(hP6)] |
-3.71635 |
-3.71432 |
icsd-248500-[O2(mS4)] |
-3.71617 |
-3.71865 |
icsd-616526-[As] |
-3.67102 |
-3.66891 |
icsd-52914-[ccp-Cu] |
-3.66532 |
-3.66062 |
icsd-161381-[K(HP)] |
-3.6627 |
-3.66299 |
icsd-652633-[Sm] |
-3.65957 |
-3.65982 |
icsd-37090-[S6] |
-3.63484 |
-3.63625 |
icsd-165132-[B28] |
-3.60594 |
-3.61537 |
icsd-609832-[P(black)] |
-3.58661 |
-3.59171 |
icsd-245956-[Ge] |
-3.554 |
-3.57079 |
icsd-43251-[S8(Fddd)] |
-3.53979 |
-3.54649 |
icsd-24892-[N2] |
-3.48522 |
-3.48414 |
icsd-189460-[MnP] |
-3.46057 |
-3.46586 |
icsd-173517-[Ge(HP)] |
-3.4269 |
-3.45277 |
icsd-26463-[S12] |
-3.41572 |
-3.42195 |
icsd-42679-[Sb(mP4)] |
-3.36047 |
-3.36984 |
icsd-43539-[Ga(Cmcm)] |
-3.356 |
-3.35361 |
icsd-653719-[Bi] |
-3.35322 |
-3.35714 |
icsd-56503-[GaSb] |
-3.35143 |
-3.35101 |
icsd-236662-[Sn] |
-3.35141 |
-3.35102 |
icsd-162242-[Ca(III)] |
-3.34878 |
-3.35304 |
icsd-109035-[Ca.15Sn.85] |
-3.34654 |
-3.34505 |
icsd-109018-[Cs(HP)] |
-3.33986 |
-3.3447 |
icsd-189436-[B(tP50)] |
-3.32028 |
-3.32923 |
icsd-162256-[Ga] |
-3.27711 |
-3.27632 |
icsd-28540-[H2] |
-3.22227 |
-3.22226 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-3.16169 |
-3.15997 |
icsd-88815-[Graphite(oS16)] |
-3.16168 |
-3.15998 |
icsd-188336-[(Ca8)xCa2] |
-3.16167 |
-3.15997 |
icsd-109028-[Bi(I4/mcm)] |
-3.10054 |
-3.10267 |
icsd-653045-[Se(gamma)] |
-3.06974 |
-3.06925 |
icsd-182732-[BN(P1)] |
-3.06973 |
-3.06822 |
icsd-193439-[Graphite(2H)] |
-3.06364 |
-3.06602 |
icsd-31170-[C(P63mc)] |
-3.06364 |
-3.06602 |
icsd-62747-[B(hR12)] |
-3.04365 |
-3.04534 |
icsd-88820-[Si(HP)] |
-2.64637 |
-2.64111 |
icsd-167204-[Ge(hP8)] |
-2.01631 |
-2.00991 |
icsd-41979-[Diamond-C(cF8)] |
-1.97018 |
-1.96716 |
icsd-181908-[Si(I4/mmm)] |
-1.94143 |
-1.94573 |
icsd-185973-[C3N2] |
-1.64836 |
-1.67249 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.78 |
2.8348 |
2.8348 |
2.8348 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
48.4747 |
4.4757 |
4.4757 |
2.4198 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.78 |
2.8348 |
2.8348 |
2.8348 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
92.8715 |
2.317 |
4.8576 |
8.2513 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
127.5681 |
5.034 |
5.034 |
5.034 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
46.9565 |
3.6077 |
3.6077 |
3.6077 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.78 |
2.8348 |
2.8348 |
2.8348 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
22.78 |
2.8348 |
2.8348 |
2.8348 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
457.3 |
154.5 |
154.5 |
0.0 |
0.0 |
0.0 |
154.5 |
457.3 |
154.5 |
0.0 |
0.0 |
0.0 |
154.5 |
154.5 |
457.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
88.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
88.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
88.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
371.7 |
127.4 |
171.1 |
0.0 |
0.0 |
0.0 |
127.4 |
371.7 |
171.1 |
0.0 |
0.0 |
0.0 |
171.1 |
171.1 |
286.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
395.2 |
175.2 |
195.9 |
0.0 |
0.0 |
0.0 |
175.2 |
395.2 |
195.9 |
0.0 |
29.7 |
0.0 |
195.9 |
195.9 |
374.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
131.8 |
0.0 |
29.8 |
0.0 |
29.7 |
0.0 |
0.0 |
131.6 |
0.0 |
0.0 |
0.0 |
0.0 |
29.8 |
0.0 |
109.8 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
465.7 |
148.6 |
214.5 |
0.0 |
0.0 |
0.0 |
148.6 |
324.5 |
182.9 |
0.0 |
0.0 |
0.0 |
214.5 |
182.9 |
329.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.8 |
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 |
1.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
21.7 |
87.7 |
87.7 |
0.0 |
0.0 |
0.0 |
87.7 |
21.7 |
87.7 |
0.0 |
0.0 |
0.0 |
87.7 |
87.7 |
21.7 |
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 |
|---|---|---|---|---|---|
108.9 |
321.9 |
321.9 |
0.0 |
0.0 |
0.0 |
321.9 |
108.9 |
321.9 |
0.0 |
0.0 |
0.0 |
321.9 |
321.9 |
108.9 |
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 |
|---|---|---|---|---|---|
457.3 |
154.5 |
154.5 |
0.0 |
0.0 |
0.0 |
154.5 |
457.3 |
154.5 |
0.0 |
0.0 |
0.0 |
154.5 |
154.5 |
457.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
88.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
88.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
88.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
457.3 |
154.5 |
154.5 |
0.0 |
0.0 |
0.0 |
154.5 |
395.2 |
216.6 |
0.0 |
0.0 |
0.0 |
154.5 |
216.6 |
395.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
154.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
89.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
89.0 |