polymlp-00105-hybrid-0002 (Nb-2024-06-11-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-76156-[bcc-W] |
-6.9273 |
-6.92575 |
icsd-31829-[Graphite(3R)] |
-6.9273 |
-6.92661 |
icsd-246446-[Bi(III)] |
-6.9273 |
-6.92576 |
icsd-648333-[Pa] |
-6.92729 |
-6.92576 |
icsd-97742-[Sb2Te3] |
-6.92729 |
-6.92593 |
icsd-656457-[Po(hR1)] |
-6.92729 |
-6.92619 |
icsd-157920-[IrV] |
-6.92729 |
-6.92648 |
icsd-161381-[K(HP)] |
-6.92729 |
-6.92632 |
icsd-2091-[Se3S5] |
-6.92729 |
-6.92646 |
icsd-31692-[Pu(mP16)] |
-6.92729 |
-6.92655 |
icsd-43216-[Sn(tI2)] |
-6.92728 |
-6.92575 |
icsd-182760-[C(C2/m)] |
-6.92728 |
-6.92643 |
icsd-52412-[Sc] |
-6.92728 |
-6.92617 |
icsd-644520-[N2(epsilon)] |
-6.92728 |
-6.92665 |
icsd-236858-[O8] |
-6.92728 |
-6.92642 |
icsd-194468-[I2] |
-6.92726 |
-6.92632 |
icsd-109012-[Li(cI16)] |
-6.92709 |
-6.93392 |
icsd-105489-[FeB] |
-6.92706 |
-6.93372 |
icsd-76166-[U(beta)-CrFe] |
-6.84284 |
-6.84531 |
icsd-76041-[U(beta)] |
-6.84283 |
-6.84536 |
icsd-280872-[Ta(tP30)] |
-6.84273 |
-6.84526 |
icsd-108326-[Cr3Si] |
-6.8242 |
-6.82297 |
icsd-30606-[Se(beta)] |
-6.8114 |
-6.81572 |
icsd-57192-[Cs(tP8)] |
-6.80984 |
-6.81179 |
icsd-189786-[Si(oS16)] |
-6.79992 |
-6.80082 |
icsd-52501-[Te(mP4)] |
-6.79986 |
-6.80081 |
icsd-639810-[In] |
-6.78419 |
-6.78491 |
icsd-168172-[I(Immm)] |
-6.78419 |
-6.78491 |
icsd-248500-[O2(mS4)] |
-6.78417 |
-6.78464 |
icsd-248474-[Pu(oF8)] |
-6.78301 |
-6.78252 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-6.76144 |
-6.76221 |
icsd-653797-[Pu(mS34)] |
-6.7449 |
-6.74448 |
icsd-52916-[La] |
-6.74009 |
-6.73625 |
icsd-653381-[U] |
-6.7321 |
-6.73328 |
icsd-189460-[MnP] |
-6.73207 |
-6.73253 |
icsd-31170-[C(P63mc)] |
-6.72915 |
-6.73036 |
icsd-187431-[CaHg2] |
-6.72678 |
-6.72747 |
icsd-56897-[SmNiSb] |
-6.72678 |
-6.72747 |
icsd-165725-[Co(tP28)] |
-6.72102 |
-6.72228 |
icsd-642937-[Mn(cP20)] |
-6.7151 |
-6.7157 |
icsd-653045-[Se(gamma)] |
-6.6633 |
-6.66126 |
icsd-616526-[As] |
-6.6633 |
-6.66128 |
icsd-108682-[Pr(hP6)] |
-6.66303 |
-6.66768 |
icsd-104296-[Hg(LT)] |
-6.66302 |
-6.6677 |
icsd-182587-[Nickeline-NiAs] |
-6.6567 |
-6.64561 |
icsd-652633-[Sm] |
-6.63767 |
-6.63769 |
icsd-652876-[hcp-Mg] |
-6.63498 |
-6.63255 |
icsd-27249-[CO] |
-6.62692 |
-6.62709 |
icsd-26482-[N2(cP8)] |
-6.6269 |
-6.62701 |
icsd-245956-[Ge] |
-6.62262 |
-6.6244 |
icsd-52914-[ccp-Cu] |
-6.60846 |
-6.60716 |
icsd-193439-[Graphite(2H)] |
-6.60603 |
-6.60586 |
icsd-609832-[P(black)] |
-6.58699 |
-6.58687 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-6.58698 |
-6.58691 |
icsd-24892-[N2] |
-6.58696 |
-6.58691 |
icsd-26463-[S12] |
-6.58597 |
-6.5887 |
icsd-188336-[(Ca8)xCa2] |
-6.55106 |
-6.55045 |
icsd-43539-[Ga(Cmcm)] |
-6.53755 |
-6.53741 |
icsd-37090-[S6] |
-6.52058 |
-6.52462 |
icsd-43251-[S8(Fddd)] |
-6.50058 |
-6.50048 |
icsd-173517-[Ge(HP)] |
-6.47668 |
-6.47601 |
icsd-189436-[B(tP50)] |
-6.44406 |
-6.4441 |
icsd-165132-[B28] |
-6.44173 |
-6.44663 |
icsd-28540-[H2] |
-6.35985 |
-6.3587 |
icsd-236662-[Sn] |
-6.33 |
-6.32878 |
icsd-56503-[GaSb] |
-6.33 |
-6.32883 |
icsd-653719-[Bi] |
-6.32989 |
-6.3288 |
icsd-109035-[Ca.15Sn.85] |
-6.31401 |
-6.31696 |
icsd-162242-[Ca(III)] |
-6.31401 |
-6.31791 |
icsd-109018-[Cs(HP)] |
-6.28636 |
-6.29378 |
icsd-109028-[Bi(I4/mcm)] |
-6.28268 |
-6.28168 |
icsd-162256-[Ga] |
-6.24497 |
-6.24588 |
icsd-43211-[Po(alpha)] |
-5.94665 |
-5.9507 |
icsd-88815-[Graphite(oS16)] |
-5.94665 |
-5.94859 |
icsd-109027-[Sr(HP)] |
-5.94665 |
-5.95069 |
icsd-181082-[C(P1)] |
-5.94665 |
-5.9507 |
icsd-181908-[Si(I4/mmm)] |
-5.94664 |
-5.9507 |
icsd-182732-[BN(P1)] |
-5.94664 |
-5.9507 |
icsd-62747-[B(hR12)] |
-5.93865 |
-5.93846 |
icsd-245950-[Ge(cF136)] |
-5.6751 |
-5.67508 |
icsd-185973-[C3N2] |
-5.56314 |
-5.56378 |
icsd-41979-[Diamond-C(cF8)] |
-4.38962 |
-4.38998 |
icsd-167204-[Ge(hP8)] |
-4.38874 |
-4.39063 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
36.5093 |
3.3174 |
3.3174 |
3.3174 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
77.4574 |
5.2165 |
5.2165 |
2.8464 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
77.4574 |
5.2165 |
5.2165 |
2.8464 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
149.6362 |
2.7196 |
5.5735 |
9.872 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
210.6937 |
5.9505 |
5.9505 |
5.9505 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
20.3043 |
2.7281 |
2.7281 |
2.7281 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
75.5129 |
4.2268 |
4.2268 |
4.2268 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
36.5093 |
3.3174 |
3.3174 |
3.3174 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
247.3 |
155.3 |
155.3 |
0.0 |
0.0 |
0.0 |
155.3 |
247.3 |
155.3 |
0.0 |
0.0 |
0.0 |
155.3 |
155.3 |
247.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
276.2 |
87.1 |
124.6 |
0.0 |
0.0 |
0.0 |
87.1 |
276.2 |
124.6 |
0.0 |
0.0 |
0.0 |
124.6 |
124.6 |
266.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
244.4 |
95.7 |
154.3 |
0.0 |
20.3 |
0.0 |
95.7 |
276.2 |
116.0 |
0.0 |
0.0 |
0.0 |
154.3 |
116.0 |
239.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.0 |
0.0 |
0.0 |
20.3 |
0.0 |
0.0 |
0.0 |
60.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
302.0 |
105.0 |
138.0 |
0.0 |
0.0 |
0.0 |
105.0 |
237.2 |
161.0 |
0.0 |
0.0 |
0.0 |
138.0 |
161.0 |
216.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.9 |
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 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
0.0 |
107.5 |
107.5 |
0.0 |
0.0 |
0.0 |
107.5 |
0.0 |
107.5 |
0.0 |
0.0 |
0.0 |
107.5 |
107.5 |
0.0 |
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 |
15.6 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
327.8 |
60.7 |
60.7 |
0.0 |
0.0 |
0.0 |
60.7 |
327.8 |
60.7 |
0.0 |
0.0 |
0.0 |
60.7 |
60.7 |
327.8 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
14.1 |
233.5 |
233.5 |
0.0 |
0.0 |
0.0 |
233.5 |
14.1 |
233.5 |
0.0 |
0.0 |
0.0 |
233.5 |
233.5 |
14.1 |
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 |
|---|---|---|---|---|---|
247.3 |
155.3 |
155.3 |
0.0 |
0.0 |
0.0 |
155.3 |
247.3 |
155.3 |
0.0 |
0.0 |
0.0 |
155.3 |
155.3 |
247.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |