polymlp-00284 (W-2024-07-19)¶
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)] |
-8.9048 |
-8.904 |
icsd-76156-[bcc-W] |
-8.9048 |
-8.90313 |
icsd-648333-[Pa] |
-8.9048 |
-8.90314 |
icsd-43216-[Sn(tI2)] |
-8.9048 |
-8.90314 |
icsd-97742-[Sb2Te3] |
-8.9048 |
-8.90338 |
icsd-194468-[I2] |
-8.9048 |
-8.90466 |
icsd-157920-[IrV] |
-8.9048 |
-8.90315 |
icsd-246446-[Bi(III)] |
-8.9048 |
-8.90314 |
icsd-236858-[O8] |
-8.9048 |
-8.9046 |
icsd-656457-[Po(hR1)] |
-8.9048 |
-8.90401 |
icsd-42679-[Sb(mP4)] |
-8.9048 |
-8.90465 |
icsd-52412-[Sc] |
-8.9048 |
-8.90465 |
icsd-162256-[Ga] |
-8.90479 |
-8.90465 |
icsd-652876-[hcp-Mg] |
-8.90479 |
-8.90464 |
icsd-653719-[Bi] |
-8.90479 |
-8.90464 |
icsd-31692-[Pu(mP16)] |
-8.90478 |
-8.90338 |
icsd-105489-[FeB] |
-8.90468 |
-8.91148 |
icsd-109012-[Li(cI16)] |
-8.90466 |
-8.91157 |
icsd-108326-[Cr3Si] |
-8.82177 |
-8.8228 |
icsd-76041-[U(beta)] |
-8.73088 |
-8.73188 |
icsd-76166-[U(beta)-CrFe] |
-8.73084 |
-8.73191 |
icsd-280872-[Ta(tP30)] |
-8.7308 |
-8.7319 |
icsd-30606-[Se(beta)] |
-8.70352 |
-8.70618 |
icsd-248474-[Pu(oF8)] |
-8.61895 |
-8.61987 |
icsd-52501-[Te(mP4)] |
-8.61837 |
-8.62079 |
icsd-189786-[Si(oS16)] |
-8.61837 |
-8.6208 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-8.6132 |
-8.61363 |
icsd-57192-[Cs(tP8)] |
-8.59798 |
-8.59721 |
icsd-165725-[Co(tP28)] |
-8.58632 |
-8.58834 |
icsd-642937-[Mn(cP20)] |
-8.57065 |
-8.57298 |
icsd-653797-[Pu(mS34)] |
-8.5632 |
-8.5659 |
icsd-248500-[O2(mS4)] |
-8.521 |
-8.52167 |
icsd-168172-[I(Immm)] |
-8.52092 |
-8.52257 |
icsd-161381-[K(HP)] |
-8.50668 |
-8.50729 |
icsd-26482-[N2(cP8)] |
-8.49222 |
-8.49228 |
icsd-27249-[CO] |
-8.49222 |
-8.49228 |
icsd-616526-[As] |
-8.48929 |
-8.48929 |
icsd-104296-[Hg(LT)] |
-8.48929 |
-8.48928 |
icsd-108682-[Pr(hP6)] |
-8.48919 |
-8.49609 |
icsd-653381-[U] |
-8.46075 |
-8.45788 |
icsd-52916-[La] |
-8.41471 |
-8.41617 |
icsd-52914-[ccp-Cu] |
-8.41173 |
-8.41133 |
icsd-652633-[Sm] |
-8.41115 |
-8.40994 |
icsd-37090-[S6] |
-8.37897 |
-8.38391 |
icsd-182760-[C(C2/m)] |
-8.37467 |
-8.37633 |
icsd-187431-[CaHg2] |
-8.36382 |
-8.36223 |
icsd-56897-[SmNiSb] |
-8.36381 |
-8.36224 |
icsd-609832-[P(black)] |
-8.17496 |
-8.17514 |
icsd-188336-[(Ca8)xCa2] |
-8.17496 |
-8.17514 |
icsd-2091-[Se3S5] |
-8.1579 |
-8.15996 |
icsd-173517-[Ge(HP)] |
-8.15499 |
-8.15735 |
icsd-43251-[S8(Fddd)] |
-8.15118 |
-8.15147 |
icsd-43539-[Ga(Cmcm)] |
-8.11375 |
-8.11625 |
icsd-26463-[S12] |
-8.06769 |
-8.07045 |
icsd-165132-[B28] |
-8.06259 |
-8.06845 |
icsd-15535-[O2(hR2)] |
-7.97586 |
-7.97693 |
icsd-189436-[B(tP50)] |
-7.96809 |
-7.9694 |
icsd-189460-[MnP] |
-7.94509 |
-7.94463 |
icsd-109018-[Cs(HP)] |
-7.80154 |
-7.80559 |
icsd-56503-[GaSb] |
-7.78613 |
-7.78613 |
icsd-236662-[Sn] |
-7.78613 |
-7.78613 |
icsd-182587-[Nickeline-NiAs] |
-7.74115 |
-7.74109 |
icsd-109035-[Ca.15Sn.85] |
-7.74115 |
-7.74061 |
icsd-28540-[H2] |
-7.70184 |
-7.70181 |
icsd-182732-[BN(P1)] |
-7.70184 |
-7.7025 |
icsd-109028-[Bi(I4/mcm)] |
-7.64571 |
-7.64656 |
icsd-62747-[B(hR12)] |
-7.56679 |
-7.56765 |
icsd-653045-[Se(gamma)] |
-7.46977 |
-7.47102 |
icsd-162242-[Ca(III)] |
-7.46975 |
-7.47369 |
icsd-181082-[C(P1)] |
-7.4697 |
-7.47396 |
icsd-43211-[Po(alpha)] |
-7.4697 |
-7.47396 |
icsd-109027-[Sr(HP)] |
-7.4697 |
-7.47534 |
icsd-88815-[Graphite(oS16)] |
-7.44022 |
-7.44063 |
icsd-193439-[Graphite(2H)] |
-7.2809 |
-7.28031 |
icsd-644520-[N2(epsilon)] |
-7.2718 |
-7.27341 |
icsd-24892-[N2] |
-7.22903 |
-7.22967 |
icsd-245956-[Ge] |
-7.06448 |
-7.06437 |
icsd-88820-[Si(HP)] |
-6.77007 |
-6.77045 |
icsd-185973-[C3N2] |
-6.37237 |
-6.37673 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-6.33049 |
-6.33138 |
icsd-167204-[Ge(hP8)] |
-6.31235 |
-6.31234 |
icsd-41979-[Diamond-C(cF8)] |
-6.27495 |
-6.27584 |
icsd-245950-[Ge(cF136)] |
-6.27385 |
-6.27845 |
icsd-181908-[Si(I4/mmm)] |
-6.16721 |
-6.16863 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
31.806 |
3.1684 |
3.1684 |
3.1684 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
69.3306 |
5.0875 |
5.0875 |
2.6786 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
31.806 |
3.1684 |
3.1684 |
3.1684 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
146.4916 |
2.7715 |
2.7715 |
22.0213 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
193.5356 |
5.7843 |
5.7843 |
5.7843 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
18.0416 |
2.6228 |
2.6228 |
2.6228 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
64.9553 |
4.0198 |
4.0198 |
4.0198 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
31.806 |
3.1684 |
3.1684 |
3.1684 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
31.806 |
3.1684 |
3.1684 |
3.1684 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
529.6 |
213.5 |
213.5 |
0.0 |
0.0 |
0.0 |
213.5 |
529.6 |
213.5 |
0.0 |
0.0 |
0.0 |
213.5 |
213.5 |
529.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.8 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
457.2 |
129.4 |
162.5 |
0.0 |
0.0 |
0.0 |
129.4 |
457.2 |
162.5 |
0.0 |
0.0 |
0.0 |
162.5 |
162.5 |
415.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
516.2 |
226.9 |
213.5 |
0.0 |
0.0 |
0.0 |
226.9 |
516.2 |
213.5 |
0.0 |
0.0 |
0.0 |
213.5 |
213.5 |
529.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
157.1 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
263.9 |
535.8 |
187.3 |
9.3 |
0.0 |
0.0 |
535.8 |
263.9 |
187.3 |
0.0 |
0.0 |
0.0 |
187.3 |
187.3 |
433.4 |
0.1 |
0.0 |
0.0 |
9.3 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
115.2 |
106.3 |
106.3 |
0.0 |
0.0 |
0.0 |
106.3 |
115.2 |
106.3 |
0.0 |
0.0 |
0.0 |
106.3 |
106.3 |
115.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
517.8 |
74.9 |
74.9 |
0.0 |
0.0 |
0.0 |
74.9 |
517.8 |
74.9 |
0.0 |
0.0 |
0.0 |
74.9 |
74.9 |
517.8 |
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 |
|---|---|---|---|---|---|
142.7 |
397.5 |
397.5 |
0.0 |
0.0 |
0.0 |
397.5 |
142.7 |
397.5 |
0.0 |
0.0 |
0.0 |
397.5 |
397.5 |
142.7 |
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 |
|---|---|---|---|---|---|
529.6 |
213.5 |
213.5 |
0.0 |
0.0 |
0.0 |
213.5 |
529.6 |
213.5 |
0.0 |
0.0 |
0.0 |
213.5 |
213.5 |
529.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
137.8 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
529.6 |
213.5 |
213.5 |
0.0 |
0.0 |
0.0 |
213.5 |
516.2 |
226.9 |
0.0 |
0.0 |
0.0 |
213.5 |
226.9 |
516.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
157.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
138.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
138.1 |