polymlp-00105 (Re-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-653381-[U] |
-7.7986 |
-7.79826 |
icsd-652876-[hcp-Mg] |
-7.7986 |
-7.79825 |
icsd-189460-[MnP] |
-7.7986 |
-7.79825 |
icsd-31692-[Pu(mP16)] |
-7.79859 |
-7.79846 |
icsd-236858-[O8] |
-7.79859 |
-7.79825 |
icsd-161381-[K(HP)] |
-7.79776 |
-7.79879 |
icsd-52916-[La] |
-7.79775 |
-7.79878 |
icsd-652633-[Sm] |
-7.78909 |
-7.78647 |
icsd-182760-[C(C2/m)] |
-7.76556 |
-7.77341 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-7.75102 |
-7.75082 |
icsd-52914-[ccp-Cu] |
-7.73592 |
-7.73488 |
icsd-168172-[I(Immm)] |
-7.73592 |
-7.7342 |
icsd-194468-[I2] |
-7.73592 |
-7.73501 |
icsd-639810-[In] |
-7.73592 |
-7.73419 |
icsd-616526-[As] |
-7.73592 |
-7.73564 |
icsd-52501-[Te(mP4)] |
-7.73591 |
-7.73419 |
icsd-189786-[Si(oS16)] |
-7.73591 |
-7.73437 |
icsd-42679-[Sb(mP4)] |
-7.73591 |
-7.73488 |
icsd-15535-[O2(hR2)] |
-7.73591 |
-7.73567 |
icsd-157920-[IrV] |
-7.7359 |
-7.73431 |
icsd-248500-[O2(mS4)] |
-7.7359 |
-7.73498 |
icsd-57192-[Cs(tP8)] |
-7.73589 |
-7.73416 |
icsd-104296-[Hg(LT)] |
-7.73545 |
-7.75303 |
icsd-108682-[Pr(hP6)] |
-7.73542 |
-7.75302 |
icsd-642937-[Mn(cP20)] |
-7.7345 |
-7.73243 |
icsd-76166-[U(beta)-CrFe] |
-7.70645 |
-7.70602 |
icsd-280872-[Ta(tP30)] |
-7.70644 |
-7.70596 |
icsd-76041-[U(beta)] |
-7.70635 |
-7.70596 |
icsd-30606-[Se(beta)] |
-7.66649 |
-7.67817 |
icsd-165725-[Co(tP28)] |
-7.64825 |
-7.6511 |
icsd-187431-[CaHg2] |
-7.63272 |
-7.63278 |
icsd-56897-[SmNiSb] |
-7.63271 |
-7.63277 |
icsd-108326-[Cr3Si] |
-7.63189 |
-7.63053 |
icsd-653797-[Pu(mS34)] |
-7.61817 |
-7.62618 |
icsd-109012-[Li(cI16)] |
-7.60659 |
-7.61157 |
icsd-245956-[Ge] |
-7.60416 |
-7.60092 |
icsd-26482-[N2(cP8)] |
-7.55834 |
-7.55982 |
icsd-27249-[CO] |
-7.55834 |
-7.55981 |
icsd-248474-[Pu(oF8)] |
-7.50708 |
-7.50463 |
icsd-31170-[C(P63mc)] |
-7.49197 |
-7.49259 |
icsd-52412-[Sc] |
-7.4892 |
-7.48884 |
icsd-2091-[Se3S5] |
-7.48872 |
-7.50335 |
icsd-105489-[FeB] |
-7.48857 |
-7.50219 |
icsd-43216-[Sn(tI2)] |
-7.48831 |
-7.48903 |
icsd-246446-[Bi(III)] |
-7.48829 |
-7.48905 |
icsd-648333-[Pa] |
-7.48818 |
-7.48902 |
icsd-653719-[Bi] |
-7.48725 |
-7.48638 |
icsd-97742-[Sb2Te3] |
-7.48724 |
-7.48543 |
icsd-656457-[Po(hR1)] |
-7.48621 |
-7.48551 |
icsd-76156-[bcc-W] |
-7.48621 |
-7.48661 |
icsd-165132-[B28] |
-7.456 |
-7.4585 |
icsd-43251-[S8(Fddd)] |
-7.3602 |
-7.36167 |
icsd-37090-[S6] |
-7.35088 |
-7.3328 |
icsd-43539-[Ga(Cmcm)] |
-7.31819 |
-7.32075 |
icsd-26463-[S12] |
-7.28504 |
-7.29966 |
icsd-31829-[Graphite(3R)] |
-7.21285 |
-7.21187 |
icsd-24892-[N2] |
-7.18617 |
-7.18923 |
icsd-62747-[B(hR12)] |
-7.16916 |
-7.17298 |
icsd-189436-[B(tP50)] |
-7.15113 |
-7.15337 |
icsd-188336-[(Ca8)xCa2] |
-7.14855 |
-7.15055 |
icsd-609832-[P(black)] |
-7.10592 |
-7.11 |
icsd-109028-[Bi(I4/mcm)] |
-7.09234 |
-7.09357 |
icsd-182732-[BN(P1)] |
-6.97886 |
-6.97961 |
icsd-28540-[H2] |
-6.97885 |
-6.9796 |
icsd-173517-[Ge(HP)] |
-6.96955 |
-6.97945 |
icsd-182587-[Nickeline-NiAs] |
-6.89651 |
-6.89676 |
icsd-56503-[GaSb] |
-6.80646 |
-6.80852 |
icsd-236662-[Sn] |
-6.80646 |
-6.80851 |
icsd-109018-[Cs(HP)] |
-6.79073 |
-6.80075 |
icsd-109035-[Ca.15Sn.85] |
-6.7768 |
-6.78006 |
icsd-162242-[Ca(III)] |
-6.77679 |
-6.78112 |
icsd-162256-[Ga] |
-6.74306 |
-6.74431 |
icsd-88815-[Graphite(oS16)] |
-6.69409 |
-6.69568 |
icsd-181908-[Si(I4/mmm)] |
-6.55354 |
-6.55574 |
icsd-644520-[N2(epsilon)] |
-6.50015 |
-6.50114 |
icsd-88820-[Si(HP)] |
-6.48646 |
-6.48633 |
icsd-43211-[Po(alpha)] |
-6.44483 |
-6.43415 |
icsd-109027-[Sr(HP)] |
-6.44483 |
-6.43415 |
icsd-181082-[C(P1)] |
-6.44483 |
-6.43415 |
icsd-193439-[Graphite(2H)] |
-6.42141 |
-6.42289 |
icsd-653045-[Se(gamma)] |
-6.33818 |
-6.33269 |
icsd-41979-[Diamond-C(cF8)] |
-6.25805 |
-6.25877 |
icsd-167204-[Ge(hP8)] |
-6.2524 |
-6.25272 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-6.25186 |
-6.25331 |
icsd-245950-[Ge(cF136)] |
-6.18999 |
-6.18924 |
icsd-185973-[C3N2] |
-6.17532 |
-6.17769 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
29.9916 |
3.1857 |
3.1857 |
2.9553 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
65.6069 |
5.0312 |
5.0312 |
2.5918 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
59.6138 |
3.9065 |
3.9065 |
3.9065 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
133.7346 |
2.7706 |
2.7706 |
20.1176 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
59.361 |
2.7722 |
2.7722 |
8.9192 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
178.1152 |
5.6264 |
5.6264 |
5.6264 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
17.007 |
2.5716 |
2.5716 |
2.5716 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
59.6138 |
3.9065 |
3.9065 |
3.9065 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
29.9955 |
3.1071 |
3.1071 |
3.1071 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
29.7197 |
2.7708 |
2.7708 |
4.4701 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
304.9 |
406.5 |
339.0 |
0.0 |
0.0 |
0.0 |
406.5 |
304.9 |
339.0 |
0.0 |
0.0 |
0.0 |
339.0 |
339.0 |
394.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
223.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
223.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
223.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
409.5 |
161.5 |
260.3 |
0.0 |
0.0 |
0.0 |
161.5 |
409.5 |
260.3 |
0.0 |
0.0 |
0.0 |
260.3 |
260.3 |
465.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
583.1 |
306.9 |
306.9 |
0.0 |
0.0 |
0.0 |
306.9 |
583.1 |
306.9 |
0.0 |
0.0 |
0.0 |
306.9 |
306.9 |
583.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
230.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
230.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
230.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
651.9 |
272.9 |
236.7 |
16.7 |
0.0 |
0.0 |
272.9 |
651.9 |
236.7 |
0.0 |
0.0 |
0.0 |
236.7 |
236.7 |
744.8 |
0.2 |
0.0 |
0.0 |
16.7 |
0.0 |
0.2 |
147.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
147.9 |
16.6 |
0.0 |
0.0 |
0.0 |
0.0 |
16.6 |
189.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
670.3 |
280.1 |
256.1 |
0.0 |
0.0 |
0.0 |
280.1 |
670.3 |
256.1 |
0.0 |
0.0 |
0.0 |
256.1 |
256.1 |
761.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
157.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
157.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
195.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
250.4 |
194.2 |
194.2 |
0.0 |
0.0 |
0.0 |
194.2 |
250.4 |
194.2 |
0.0 |
0.0 |
0.0 |
194.2 |
194.2 |
250.4 |
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 |
25.1 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
332.2 |
283.6 |
283.6 |
0.0 |
0.0 |
0.0 |
283.6 |
332.2 |
283.6 |
0.0 |
0.0 |
0.0 |
283.6 |
283.6 |
332.2 |
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 |
---|---|---|---|---|---|
583.1 |
306.9 |
306.9 |
0.0 |
0.0 |
0.0 |
306.9 |
583.1 |
306.9 |
0.0 |
0.0 |
0.0 |
306.9 |
306.9 |
583.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
230.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
230.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
230.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
324.7 |
367.1 |
367.1 |
0.0 |
0.0 |
0.0 |
367.1 |
324.7 |
367.1 |
0.0 |
0.0 |
0.0 |
367.1 |
367.1 |
324.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
227.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
227.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
227.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
656.2 |
278.7 |
234.7 |
0.0 |
0.0 |
0.0 |
278.7 |
656.2 |
234.7 |
0.0 |
0.0 |
0.0 |
234.7 |
234.7 |
733.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
141.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
141.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
190.2 |