polymlp-00066 (Mo-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-76156-[bcc-W] |
-6.3564 |
-6.35556 |
icsd-648333-[Pa] |
-6.3564 |
-6.35556 |
icsd-246446-[Bi(III)] |
-6.3564 |
-6.35556 |
icsd-43216-[Sn(tI2)] |
-6.3564 |
-6.35556 |
icsd-157920-[IrV] |
-6.3564 |
-6.35556 |
icsd-194468-[I2] |
-6.35639 |
-6.35642 |
icsd-31829-[Graphite(3R)] |
-6.35639 |
-6.35566 |
icsd-644520-[N2(epsilon)] |
-6.35639 |
-6.35745 |
icsd-656457-[Po(hR1)] |
-6.35639 |
-6.35568 |
icsd-97742-[Sb2Te3] |
-6.35639 |
-6.35532 |
icsd-52412-[Sc] |
-6.35639 |
-6.35641 |
icsd-31692-[Pu(mP16)] |
-6.35638 |
-6.35594 |
icsd-109012-[Li(cI16)] |
-6.35631 |
-6.36074 |
icsd-105489-[FeB] |
-6.35629 |
-6.36097 |
icsd-108326-[Cr3Si] |
-6.26701 |
-6.26901 |
icsd-30606-[Se(beta)] |
-6.19289 |
-6.20598 |
icsd-76041-[U(beta)] |
-6.19063 |
-6.18967 |
icsd-76166-[U(beta)-CrFe] |
-6.19054 |
-6.18966 |
icsd-280872-[Ta(tP30)] |
-6.19053 |
-6.18965 |
icsd-57192-[Cs(tP8)] |
-6.12936 |
-6.12375 |
icsd-248474-[Pu(oF8)] |
-6.12757 |
-6.1331 |
icsd-189786-[Si(oS16)] |
-6.12543 |
-6.13875 |
icsd-52501-[Te(mP4)] |
-6.12519 |
-6.13847 |
icsd-2091-[Se3S5] |
-6.1188 |
-6.12609 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-6.08439 |
-6.08647 |
icsd-653797-[Pu(mS34)] |
-6.08036 |
-6.08846 |
icsd-165725-[Co(tP28)] |
-6.0611 |
-6.06914 |
icsd-642937-[Mn(cP20)] |
-6.03523 |
-6.041 |
icsd-248500-[O2(mS4)] |
-6.033 |
-6.03254 |
icsd-639810-[In] |
-6.03298 |
-6.03372 |
icsd-168172-[I(Immm)] |
-6.03297 |
-6.03373 |
icsd-245956-[Ge] |
-6.02747 |
-6.03124 |
icsd-26482-[N2(cP8)] |
-6.02747 |
-6.0313 |
icsd-27249-[CO] |
-6.02746 |
-6.03129 |
icsd-652876-[hcp-Mg] |
-6.0041 |
-5.99735 |
icsd-653381-[U] |
-6.0041 |
-5.99735 |
icsd-236858-[O8] |
-5.98721 |
-5.98831 |
icsd-616526-[As] |
-5.98712 |
-5.98798 |
icsd-653045-[Se(gamma)] |
-5.98705 |
-5.98792 |
icsd-104296-[Hg(LT)] |
-5.98699 |
-5.9916 |
icsd-108682-[Pr(hP6)] |
-5.98696 |
-5.99165 |
icsd-187431-[CaHg2] |
-5.96085 |
-5.96225 |
icsd-56897-[SmNiSb] |
-5.96085 |
-5.96225 |
icsd-52914-[ccp-Cu] |
-5.92128 |
-5.92394 |
icsd-161381-[K(HP)] |
-5.91948 |
-5.92426 |
icsd-652633-[Sm] |
-5.91812 |
-5.92066 |
icsd-37090-[S6] |
-5.91806 |
-5.90747 |
icsd-52916-[La] |
-5.90603 |
-5.90112 |
icsd-165132-[B28] |
-5.90342 |
-5.88533 |
icsd-42679-[Sb(mP4)] |
-5.82253 |
-5.82394 |
icsd-188336-[(Ca8)xCa2] |
-5.82253 |
-5.82498 |
icsd-609832-[P(black)] |
-5.82253 |
-5.82498 |
icsd-43251-[S8(Fddd)] |
-5.78357 |
-5.78334 |
icsd-43539-[Ga(Cmcm)] |
-5.74124 |
-5.74741 |
icsd-189460-[MnP] |
-5.74092 |
-5.74291 |
icsd-189436-[B(tP50)] |
-5.70178 |
-5.7039 |
icsd-26463-[S12] |
-5.69115 |
-5.7003 |
icsd-182760-[C(C2/m)] |
-5.68631 |
-5.69039 |
icsd-15535-[O2(hR2)] |
-5.64127 |
-5.64276 |
icsd-173517-[Ge(HP)] |
-5.63925 |
-5.63765 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-5.63388 |
-5.63417 |
icsd-24892-[N2] |
-5.63336 |
-5.63345 |
icsd-236662-[Sn] |
-5.53928 |
-5.54006 |
icsd-56503-[GaSb] |
-5.53928 |
-5.54007 |
icsd-653719-[Bi] |
-5.53693 |
-5.5398 |
icsd-109018-[Cs(HP)] |
-5.53661 |
-5.54151 |
icsd-162242-[Ca(III)] |
-5.52217 |
-5.52431 |
icsd-109035-[Ca.15Sn.85] |
-5.50446 |
-5.50067 |
icsd-162256-[Ga] |
-5.44137 |
-5.44368 |
icsd-62747-[B(hR12)] |
-5.42303 |
-5.42605 |
icsd-182587-[Nickeline-NiAs] |
-5.37544 |
-5.37619 |
icsd-109028-[Bi(I4/mcm)] |
-5.28808 |
-5.28809 |
icsd-43211-[Po(alpha)] |
-5.22635 |
-5.21648 |
icsd-109027-[Sr(HP)] |
-5.22634 |
-5.2165 |
icsd-181082-[C(P1)] |
-5.22634 |
-5.2165 |
icsd-28540-[H2] |
-5.22634 |
-5.2254 |
icsd-182732-[BN(P1)] |
-5.2263 |
-5.22432 |
icsd-31170-[C(P63mc)] |
-5.1447 |
-5.14414 |
icsd-193439-[Graphite(2H)] |
-5.14448 |
-5.14411 |
icsd-88815-[Graphite(oS16)] |
-5.01054 |
-5.00871 |
icsd-88820-[Si(HP)] |
-4.66779 |
-4.66789 |
icsd-185973-[C3N2] |
-4.22189 |
-4.22964 |
icsd-167204-[Ge(hP8)] |
-4.21222 |
-4.21625 |
icsd-245950-[Ge(cF136)] |
-4.17519 |
-4.18039 |
icsd-41979-[Diamond-C(cF8)] |
-4.16712 |
-4.16738 |
icsd-181908-[Si(I4/mmm)] |
-4.08127 |
-4.08322 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
31.1817 |
3.1475 |
3.1475 |
3.1475 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
66.5297 |
5.0371 |
5.0371 |
2.6221 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
66.5297 |
5.0371 |
5.0371 |
2.6221 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
143.5688 |
2.9696 |
2.9696 |
18.7989 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
127.0658 |
2.5962 |
5.3595 |
9.132 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
178.5208 |
5.6307 |
5.6307 |
5.6307 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
17.2946 |
2.586 |
2.586 |
2.586 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
63.3927 |
3.9873 |
3.9873 |
3.9873 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
31.1817 |
3.1475 |
3.1475 |
3.1475 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
63.7673 |
2.5593 |
5.3387 |
4.667 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
469.7 |
169.7 |
169.7 |
0.0 |
0.0 |
0.0 |
169.7 |
469.7 |
169.7 |
0.0 |
0.0 |
0.0 |
169.7 |
169.7 |
469.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
112.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
112.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
112.3 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
398.2 |
174.2 |
171.1 |
0.0 |
0.0 |
0.0 |
174.2 |
398.2 |
171.1 |
0.0 |
0.0 |
0.0 |
171.1 |
171.1 |
332.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
331.2 |
173.6 |
224.0 |
0.0 |
51.1 |
0.0 |
173.6 |
398.2 |
171.8 |
0.0 |
1.5 |
0.0 |
224.0 |
171.8 |
293.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.1 |
1.5 |
0.0 |
0.0 |
71.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
292.8 |
179.9 |
194.5 |
11.0 |
0.0 |
0.0 |
179.9 |
292.8 |
194.5 |
0.0 |
0.0 |
0.0 |
194.5 |
194.5 |
337.7 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
55.3 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
423.9 |
180.5 |
234.9 |
0.0 |
0.0 |
0.0 |
180.5 |
349.5 |
239.1 |
0.0 |
0.0 |
0.0 |
234.9 |
239.1 |
334.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.2 |
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 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.9 |
131.1 |
131.1 |
0.0 |
0.0 |
0.0 |
131.1 |
97.9 |
131.1 |
0.0 |
0.0 |
0.0 |
131.1 |
131.1 |
97.9 |
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 |
---|---|---|---|---|---|
361.7 |
90.0 |
90.0 |
0.0 |
0.0 |
0.0 |
90.0 |
361.7 |
90.0 |
0.0 |
0.0 |
0.0 |
90.0 |
90.0 |
361.7 |
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 |
---|---|---|---|---|---|
169.1 |
346.6 |
346.6 |
0.0 |
0.0 |
0.0 |
346.6 |
169.1 |
346.6 |
0.0 |
0.0 |
0.0 |
346.6 |
346.6 |
169.1 |
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 |
---|---|---|---|---|---|
469.7 |
169.7 |
169.7 |
0.0 |
0.0 |
0.0 |
169.7 |
469.7 |
169.7 |
0.0 |
0.0 |
0.0 |
169.7 |
169.7 |
469.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
112.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
112.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
112.3 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
434.8 |
138.1 |
205.7 |
0.0 |
0.0 |
0.0 |
138.1 |
388.1 |
243.3 |
0.0 |
0.0 |
0.0 |
205.7 |
243.3 |
357.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.4 |
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 |