polymlp-00252 (Bi-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-236858-[O8] |
-2.5462 |
-2.54968 |
icsd-28540-[H2] |
-2.54196 |
-2.54161 |
icsd-193439-[Graphite(2H)] |
-2.54179 |
-2.53873 |
icsd-31170-[C(P63mc)] |
-2.52036 |
-2.52061 |
icsd-31692-[Pu(mP16)] |
-2.51596 |
-2.518 |
icsd-105489-[FeB] |
-2.51011 |
-2.50695 |
icsd-57192-[Cs(tP8)] |
-2.50971 |
-2.50367 |
icsd-56503-[GaSb] |
-2.50948 |
-2.50576 |
icsd-236662-[Sn] |
-2.50946 |
-2.50573 |
icsd-26482-[N2(cP8)] |
-2.50945 |
-2.50307 |
icsd-181082-[C(P1)] |
-2.50877 |
-2.50421 |
icsd-43211-[Po(alpha)] |
-2.50877 |
-2.50421 |
icsd-181908-[Si(I4/mmm)] |
-2.50877 |
-2.50389 |
icsd-109027-[Sr(HP)] |
-2.50876 |
-2.50421 |
icsd-653045-[Se(gamma)] |
-2.50876 |
-2.50843 |
icsd-97742-[Sb2Te3] |
-2.50876 |
-2.50885 |
icsd-616526-[As] |
-2.50874 |
-2.50843 |
icsd-162242-[Ca(III)] |
-2.50862 |
-2.50682 |
icsd-162256-[Ga] |
-2.50718 |
-2.50133 |
icsd-653719-[Bi] |
-2.50712 |
-2.50771 |
icsd-189460-[MnP] |
-2.507 |
-2.5073 |
icsd-109018-[Cs(HP)] |
-2.49948 |
-2.49993 |
icsd-609832-[P(black)] |
-2.49915 |
-2.50127 |
icsd-653381-[U] |
-2.4888 |
-2.49012 |
icsd-109035-[Ca.15Sn.85] |
-2.48878 |
-2.48847 |
icsd-248500-[O2(mS4)] |
-2.48867 |
-2.48753 |
icsd-43539-[Ga(Cmcm)] |
-2.48815 |
-2.48648 |
icsd-42679-[Sb(mP4)] |
-2.48777 |
-2.48805 |
icsd-182587-[Nickeline-NiAs] |
-2.47568 |
-2.47575 |
icsd-189786-[Si(oS16)] |
-2.474 |
-2.47617 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-2.47306 |
-2.4732 |
icsd-52501-[Te(mP4)] |
-2.46657 |
-2.4664 |
icsd-167204-[Ge(hP8)] |
-2.46541 |
-2.46527 |
icsd-76041-[U(beta)] |
-2.46413 |
-2.46589 |
icsd-280872-[Ta(tP30)] |
-2.46137 |
-2.46167 |
icsd-24892-[N2] |
-2.4569 |
-2.45661 |
icsd-52412-[Sc] |
-2.45373 |
-2.45096 |
icsd-30606-[Se(beta)] |
-2.45098 |
-2.45158 |
icsd-653797-[Pu(mS34)] |
-2.44962 |
-2.44965 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-2.44264 |
-2.44257 |
icsd-43251-[S8(Fddd)] |
-2.43521 |
-2.4351 |
icsd-173517-[Ge(HP)] |
-2.42975 |
-2.42791 |
icsd-26463-[S12] |
-2.42485 |
-2.42459 |
icsd-109012-[Li(cI16)] |
-2.42242 |
-2.42213 |
icsd-246446-[Bi(III)] |
-2.42232 |
-2.42188 |
icsd-648333-[Pa] |
-2.42231 |
-2.42189 |
icsd-43216-[Sn(tI2)] |
-2.4223 |
-2.42188 |
icsd-157920-[IrV] |
-2.4223 |
-2.42368 |
icsd-76156-[bcc-W] |
-2.42227 |
-2.42188 |
icsd-656457-[Po(hR1)] |
-2.42138 |
-2.42391 |
icsd-161381-[K(HP)] |
-2.41578 |
-2.41712 |
icsd-194468-[I2] |
-2.41475 |
-2.41497 |
icsd-652876-[hcp-Mg] |
-2.41424 |
-2.41232 |
icsd-248474-[Pu(oF8)] |
-2.41004 |
-2.40741 |
icsd-56897-[SmNiSb] |
-2.40879 |
-2.40932 |
icsd-187431-[CaHg2] |
-2.40878 |
-2.40932 |
icsd-165132-[B28] |
-2.40524 |
-2.4051 |
icsd-652633-[Sm] |
-2.4052 |
-2.40525 |
icsd-642937-[Mn(cP20)] |
-2.40193 |
-2.40151 |
icsd-52916-[La] |
-2.39871 |
-2.39786 |
icsd-88820-[Si(HP)] |
-2.39843 |
-2.39887 |
icsd-76166-[U(beta)-CrFe] |
-2.3838 |
-2.38373 |
icsd-168172-[I(Immm)] |
-2.37597 |
-2.37542 |
icsd-639810-[In] |
-2.37583 |
-2.37546 |
icsd-108682-[Pr(hP6)] |
-2.37032 |
-2.37101 |
icsd-52914-[ccp-Cu] |
-2.37023 |
-2.3695 |
icsd-104296-[Hg(LT)] |
-2.36973 |
-2.36821 |
icsd-182760-[C(C2/m)] |
-2.35838 |
-2.35831 |
icsd-109028-[Bi(I4/mcm)] |
-2.35799 |
-2.35777 |
icsd-31829-[Graphite(3R)] |
-2.35756 |
-2.35738 |
icsd-41979-[Diamond-C(cF8)] |
-2.35755 |
-2.35776 |
icsd-189436-[B(tP50)] |
-2.35515 |
-2.35569 |
icsd-644520-[N2(epsilon)] |
-2.33629 |
-2.33634 |
icsd-27249-[CO] |
-2.33606 |
-2.33623 |
icsd-2091-[Se3S5] |
-2.32295 |
-2.32309 |
icsd-62747-[B(hR12)] |
-2.3068 |
-2.30688 |
icsd-108326-[Cr3Si] |
-2.30281 |
-2.30427 |
icsd-88815-[Graphite(oS16)] |
-2.29573 |
-2.29785 |
icsd-185973-[C3N2] |
-2.28393 |
-2.28402 |
icsd-245950-[Ge(cF136)] |
-2.25323 |
-2.25272 |
icsd-15535-[O2(hR2)] |
-2.24916 |
-2.2534 |
icsd-245956-[Ge] |
-2.24624 |
-2.24628 |
icsd-37090-[S6] |
-2.21634 |
-2.2191 |
icsd-188336-[(Ca8)xCa2] |
-2.17129 |
-2.17195 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
126.8956 |
5.0251 |
5.0251 |
5.0251 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
63.1077 |
3.9813 |
3.9813 |
3.9813 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
33.7008 |
3.439 |
3.439 |
3.2903 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.1236 |
3.2749 |
3.2749 |
3.2749 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
386.8623 |
7.2865 |
7.2865 |
7.2865 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
290.3039 |
4.5588 |
12.7819 |
4.982 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.1236 |
3.2749 |
3.2749 |
3.2749 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
139.6241 |
4.7172 |
4.5851 |
6.4555 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.1236 |
3.2749 |
3.2749 |
3.2749 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
135.9989 |
6.3546 |
6.3546 |
3.3679 |
90.0 |
90.0 |
90.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.5 |
56.0 |
56.0 |
0.0 |
0.0 |
0.0 |
56.0 |
45.5 |
56.0 |
0.0 |
0.0 |
0.0 |
56.0 |
56.0 |
45.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.9 |
48.9 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
57.9 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
48.9 |
57.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.7 |
57.1 |
8.6 |
0.0 |
0.0 |
0.0 |
57.1 |
84.7 |
8.6 |
0.0 |
0.0 |
0.0 |
8.6 |
8.6 |
124.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
118.2 |
10.2 |
10.2 |
0.0 |
0.0 |
0.0 |
10.2 |
118.2 |
10.2 |
0.0 |
0.0 |
0.0 |
10.2 |
10.2 |
118.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.1 |
27.1 |
27.1 |
0.0 |
0.0 |
0.0 |
27.1 |
33.1 |
27.1 |
0.0 |
0.0 |
0.0 |
27.1 |
27.1 |
33.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.6 |
15.2 |
45.9 |
0.0 |
0.0 |
0.0 |
15.2 |
111.2 |
12.9 |
0.0 |
0.0 |
0.0 |
45.9 |
12.9 |
57.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.7 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.3 |
25.8 |
41.5 |
22.0 |
0.0 |
0.0 |
25.8 |
71.3 |
41.5 |
0.0 |
0.0 |
0.0 |
41.5 |
41.5 |
55.7 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
39.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
22.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.7 |
57.9 |
15.9 |
0.0 |
0.0 |
0.0 |
57.9 |
82.1 |
18.0 |
0.0 |
0.0 |
0.0 |
15.9 |
18.0 |
127.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.3 |
25.8 |
41.5 |
22.0 |
0.0 |
0.0 |
25.8 |
71.3 |
41.5 |
0.0 |
0.0 |
0.0 |
41.5 |
41.5 |
55.7 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
39.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
22.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.3 |
20.1 |
49.2 |
0.0 |
20.5 |
0.0 |
20.1 |
110.2 |
25.4 |
0.0 |
0.0 |
0.0 |
49.2 |
25.4 |
66.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.7 |
0.0 |
1.9 |
20.5 |
0.0 |
0.0 |
0.0 |
25.2 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
0.0 |
6.4 |