polymlp-00135-hybrid-0011 (Ag-2024-06-06-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-104296-[Hg(LT)] |
-2.52862 |
-2.52936 |
icsd-639810-[In] |
-2.52862 |
-2.52767 |
icsd-236858-[O8] |
-2.52861 |
-2.52942 |
icsd-168172-[I(Immm)] |
-2.52861 |
-2.52762 |
icsd-194468-[I2] |
-2.52858 |
-2.52999 |
icsd-57192-[Cs(tP8)] |
-2.52857 |
-2.52894 |
icsd-52914-[ccp-Cu] |
-2.52856 |
-2.52994 |
icsd-189786-[Si(oS16)] |
-2.52856 |
-2.52904 |
icsd-248500-[O2(mS4)] |
-2.52855 |
-2.52807 |
icsd-108682-[Pr(hP6)] |
-2.52852 |
-2.52993 |
icsd-52916-[La] |
-2.52644 |
-2.52626 |
icsd-161381-[K(HP)] |
-2.52642 |
-2.52629 |
icsd-31170-[C(P63mc)] |
-2.52642 |
-2.52629 |
icsd-652633-[Sm] |
-2.52596 |
-2.52693 |
icsd-31692-[Pu(mP16)] |
-2.52465 |
-2.52474 |
icsd-189460-[MnP] |
-2.52463 |
-2.52463 |
icsd-652876-[hcp-Mg] |
-2.5246 |
-2.52459 |
icsd-43539-[Ga(Cmcm)] |
-2.52459 |
-2.52452 |
icsd-653381-[U] |
-2.52458 |
-2.5246 |
icsd-42679-[Sb(mP4)] |
-2.52447 |
-2.52459 |
icsd-157920-[IrV] |
-2.50698 |
-2.50663 |
icsd-52412-[Sc] |
-2.49902 |
-2.49965 |
icsd-97742-[Sb2Te3] |
-2.499 |
-2.49911 |
icsd-648333-[Pa] |
-2.499 |
-2.50022 |
icsd-246446-[Bi(III)] |
-2.499 |
-2.50011 |
icsd-43216-[Sn(tI2)] |
-2.49895 |
-2.50023 |
icsd-105489-[FeB] |
-2.49893 |
-2.49963 |
icsd-109012-[Li(cI16)] |
-2.49769 |
-2.49796 |
icsd-76156-[bcc-W] |
-2.49716 |
-2.4954 |
icsd-15535-[O2(hR2)] |
-2.49715 |
-2.49623 |
icsd-656457-[Po(hR1)] |
-2.49714 |
-2.49843 |
icsd-642937-[Mn(cP20)] |
-2.47945 |
-2.47909 |
icsd-30606-[Se(beta)] |
-2.47763 |
-2.47789 |
icsd-182760-[C(C2/m)] |
-2.47094 |
-2.4714 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-2.46646 |
-2.46655 |
icsd-76041-[U(beta)] |
-2.46627 |
-2.46606 |
icsd-280872-[Ta(tP30)] |
-2.46588 |
-2.46574 |
icsd-76166-[U(beta)-CrFe] |
-2.46582 |
-2.46565 |
icsd-56897-[SmNiSb] |
-2.46498 |
-2.46459 |
icsd-187431-[CaHg2] |
-2.46488 |
-2.46452 |
icsd-245956-[Ge] |
-2.45801 |
-2.45718 |
icsd-52501-[Te(mP4)] |
-2.45784 |
-2.4577 |
icsd-653797-[Pu(mS34)] |
-2.44906 |
-2.44941 |
icsd-26482-[N2(cP8)] |
-2.44472 |
-2.44542 |
icsd-108326-[Cr3Si] |
-2.43763 |
-2.43831 |
icsd-31829-[Graphite(3R)] |
-2.42797 |
-2.42737 |
icsd-24892-[N2] |
-2.42791 |
-2.42821 |
icsd-165725-[Co(tP28)] |
-2.42654 |
-2.42671 |
icsd-189436-[B(tP50)] |
-2.42267 |
-2.42325 |
icsd-609832-[P(black)] |
-2.41234 |
-2.4127 |
icsd-165132-[B28] |
-2.40733 |
-2.40714 |
icsd-37090-[S6] |
-2.40277 |
-2.40442 |
icsd-109028-[Bi(I4/mcm)] |
-2.39531 |
-2.39473 |
icsd-644520-[N2(epsilon)] |
-2.35893 |
-2.3592 |
icsd-28540-[H2] |
-2.34944 |
-2.34928 |
icsd-2091-[Se3S5] |
-2.3478 |
-2.34743 |
icsd-162242-[Ca(III)] |
-2.34162 |
-2.34082 |
icsd-109035-[Ca.15Sn.85] |
-2.34151 |
-2.34055 |
icsd-109018-[Cs(HP)] |
-2.3294 |
-2.32888 |
icsd-653719-[Bi] |
-2.29931 |
-2.29889 |
icsd-162256-[Ga] |
-2.29436 |
-2.29442 |
icsd-56503-[GaSb] |
-2.28928 |
-2.29003 |
icsd-236662-[Sn] |
-2.28928 |
-2.29002 |
icsd-43251-[S8(Fddd)] |
-2.27224 |
-2.27222 |
icsd-188336-[(Ca8)xCa2] |
-2.26377 |
-2.26326 |
icsd-62747-[B(hR12)] |
-2.23162 |
-2.23206 |
icsd-182587-[Nickeline-NiAs] |
-2.22551 |
-2.22528 |
icsd-616526-[As] |
-2.19754 |
-2.19821 |
icsd-181082-[C(P1)] |
-2.19753 |
-2.19821 |
icsd-43211-[Po(alpha)] |
-2.19753 |
-2.19821 |
icsd-109027-[Sr(HP)] |
-2.19752 |
-2.19821 |
icsd-653045-[Se(gamma)] |
-2.19752 |
-2.19819 |
icsd-182732-[BN(P1)] |
-2.19751 |
-2.19825 |
icsd-88815-[Graphite(oS16)] |
-2.15818 |
-2.15829 |
icsd-185973-[C3N2] |
-2.10332 |
-2.10343 |
icsd-181908-[Si(I4/mmm)] |
-2.08536 |
-2.0842 |
icsd-26463-[S12] |
-2.07191 |
-2.0723 |
icsd-193439-[Graphite(2H)] |
-1.94272 |
-1.94247 |
icsd-88820-[Si(HP)] |
-1.85387 |
-1.85475 |
icsd-173517-[Ge(HP)] |
-1.82194 |
-1.82199 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-1.74993 |
-1.75006 |
icsd-167204-[Ge(hP8)] |
-1.74853 |
-1.74861 |
icsd-41979-[Diamond-C(cF8)] |
-1.74753 |
-1.74719 |
icsd-27249-[CO] |
-1.74747 |
-1.74713 |
icsd-245950-[Ge(cF136)] |
-1.74518 |
-1.74528 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.9959 |
3.4219 |
3.4219 |
3.0741 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
78.9611 |
5.3263 |
5.3263 |
2.7833 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.9959 |
3.4219 |
3.4219 |
3.0742 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
160.8012 |
2.9305 |
2.9305 |
21.6214 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
71.44 |
2.9315 |
2.9315 |
9.5992 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
240.2191 |
6.2164 |
6.2164 |
6.2164 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
20.7915 |
2.7498 |
2.7498 |
2.7498 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
71.3993 |
4.1486 |
4.1486 |
4.1486 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.958 |
3.3006 |
3.3006 |
3.3006 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
35.7832 |
2.9288 |
2.9288 |
4.8168 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.2 |
96.2 |
84.4 |
0.0 |
0.0 |
0.0 |
96.2 |
79.2 |
84.4 |
0.0 |
0.0 |
0.0 |
84.4 |
84.4 |
106.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
169.6 |
17.2 |
28.8 |
0.0 |
0.0 |
0.0 |
17.2 |
169.6 |
28.8 |
0.0 |
0.0 |
0.0 |
28.8 |
28.8 |
179.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
145.0 |
30.4 |
84.4 |
0.0 |
0.0 |
0.0 |
30.4 |
145.0 |
84.4 |
0.0 |
0.0 |
0.0 |
84.4 |
84.4 |
106.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
136.1 |
71.8 |
62.1 |
3.6 |
0.0 |
0.0 |
71.8 |
136.1 |
62.1 |
0.0 |
0.0 |
0.0 |
62.1 |
62.1 |
141.4 |
0.0 |
0.0 |
0.0 |
3.6 |
0.0 |
0.0 |
23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.4 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
32.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
135.9 |
72.2 |
62.9 |
0.0 |
0.0 |
0.0 |
72.2 |
135.9 |
62.9 |
0.0 |
0.0 |
0.0 |
62.9 |
62.9 |
142.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.7 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.6 |
31.9 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
24.6 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
31.9 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
178.1 |
10.6 |
10.6 |
0.0 |
0.0 |
0.0 |
10.6 |
178.1 |
10.6 |
0.0 |
0.0 |
0.0 |
10.6 |
10.6 |
178.1 |
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 |
---|---|---|---|---|---|
111.7 |
81.5 |
81.5 |
0.0 |
0.0 |
0.0 |
81.5 |
111.7 |
81.5 |
0.0 |
0.0 |
0.0 |
81.5 |
81.5 |
111.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.2 |
92.3 |
92.3 |
0.0 |
0.0 |
0.0 |
92.3 |
82.2 |
92.3 |
0.0 |
0.0 |
0.0 |
92.3 |
92.3 |
82.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.8 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
136.0 |
70.5 |
60.1 |
0.0 |
0.0 |
0.0 |
70.5 |
136.0 |
60.1 |
0.0 |
0.0 |
0.0 |
60.1 |
60.1 |
140.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |