polymlp-00151 (Sr-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-52914-[ccp-Cu] |
-1.61151 |
-1.61115 |
icsd-639810-[In] |
-1.61151 |
-1.61094 |
icsd-15535-[O2(hR2)] |
-1.6115 |
-1.6112 |
icsd-168172-[I(Immm)] |
-1.61149 |
-1.61095 |
icsd-157920-[IrV] |
-1.61148 |
-1.61094 |
icsd-52501-[Te(mP4)] |
-1.61146 |
-1.61099 |
icsd-248500-[O2(mS4)] |
-1.61146 |
-1.61121 |
icsd-189786-[Si(oS16)] |
-1.61143 |
-1.61094 |
icsd-104296-[Hg(LT)] |
-1.6114 |
-1.60964 |
icsd-57192-[Cs(tP8)] |
-1.61125 |
-1.61071 |
icsd-108682-[Pr(hP6)] |
-1.61123 |
-1.60948 |
icsd-161381-[K(HP)] |
-1.60825 |
-1.60778 |
icsd-52916-[La] |
-1.60823 |
-1.6078 |
icsd-31170-[C(P63mc)] |
-1.60821 |
-1.60773 |
icsd-182587-[Nickeline-NiAs] |
-1.60747 |
-1.60715 |
icsd-652633-[Sm] |
-1.60718 |
-1.60741 |
icsd-652876-[hcp-Mg] |
-1.60519 |
-1.60551 |
icsd-653381-[U] |
-1.60515 |
-1.60549 |
icsd-236858-[O8] |
-1.60513 |
-1.60547 |
icsd-189460-[MnP] |
-1.60479 |
-1.60524 |
icsd-31692-[Pu(mP16)] |
-1.60426 |
-1.60485 |
icsd-656457-[Po(hR1)] |
-1.60332 |
-1.60338 |
icsd-648333-[Pa] |
-1.60331 |
-1.60331 |
icsd-109012-[Li(cI16)] |
-1.6033 |
-1.60165 |
icsd-644520-[N2(epsilon)] |
-1.6033 |
-1.60355 |
icsd-194468-[I2] |
-1.60326 |
-1.60364 |
icsd-76156-[bcc-W] |
-1.60326 |
-1.60329 |
icsd-105489-[FeB] |
-1.60321 |
-1.60159 |
icsd-43216-[Sn(tI2)] |
-1.6032 |
-1.60332 |
icsd-182760-[C(C2/m)] |
-1.6032 |
-1.60348 |
icsd-97742-[Sb2Te3] |
-1.60314 |
-1.60329 |
icsd-52412-[Sc] |
-1.60309 |
-1.60337 |
icsd-246446-[Bi(III)] |
-1.60308 |
-1.60319 |
icsd-653719-[Bi] |
-1.60293 |
-1.60317 |
icsd-30606-[Se(beta)] |
-1.60154 |
-1.60118 |
icsd-76166-[U(beta)-CrFe] |
-1.5832 |
-1.58213 |
icsd-76041-[U(beta)] |
-1.58317 |
-1.58207 |
icsd-280872-[Ta(tP30)] |
-1.58308 |
-1.582 |
icsd-108326-[Cr3Si] |
-1.57895 |
-1.57963 |
icsd-248474-[Pu(oF8)] |
-1.57847 |
-1.57823 |
icsd-642937-[Mn(cP20)] |
-1.57804 |
-1.5779 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-1.56647 |
-1.56601 |
icsd-653797-[Pu(mS34)] |
-1.55639 |
-1.55557 |
icsd-187431-[CaHg2] |
-1.55425 |
-1.55367 |
icsd-56897-[SmNiSb] |
-1.55424 |
-1.55356 |
icsd-27249-[CO] |
-1.53996 |
-1.54047 |
icsd-26482-[N2(cP8)] |
-1.53996 |
-1.54049 |
icsd-165725-[Co(tP28)] |
-1.53783 |
-1.53965 |
icsd-2091-[Se3S5] |
-1.53258 |
-1.53377 |
icsd-24892-[N2] |
-1.49382 |
-1.49421 |
icsd-31829-[Graphite(3R)] |
-1.49382 |
-1.49416 |
icsd-167204-[Ge(hP8)] |
-1.4938 |
-1.49393 |
icsd-43539-[Ga(Cmcm)] |
-1.49331 |
-1.49369 |
icsd-609832-[P(black)] |
-1.48314 |
-1.48309 |
icsd-188336-[(Ca8)xCa2] |
-1.48313 |
-1.48317 |
icsd-37090-[S6] |
-1.46834 |
-1.46959 |
icsd-109028-[Bi(I4/mcm)] |
-1.46608 |
-1.46648 |
icsd-165132-[B28] |
-1.45596 |
-1.45557 |
icsd-26463-[S12] |
-1.44934 |
-1.45091 |
icsd-162242-[Ca(III)] |
-1.38709 |
-1.38647 |
icsd-109035-[Ca.15Sn.85] |
-1.38708 |
-1.38645 |
icsd-42679-[Sb(mP4)] |
-1.37652 |
-1.37611 |
icsd-109018-[Cs(HP)] |
-1.36993 |
-1.3674 |
icsd-189436-[B(tP50)] |
-1.358 |
-1.35816 |
icsd-236662-[Sn] |
-1.35228 |
-1.35161 |
icsd-56503-[GaSb] |
-1.35228 |
-1.35161 |
icsd-162256-[Ga] |
-1.34295 |
-1.34358 |
icsd-62747-[B(hR12)] |
-1.24901 |
-1.24922 |
icsd-616526-[As] |
-1.22411 |
-1.22382 |
icsd-653045-[Se(gamma)] |
-1.22408 |
-1.22371 |
icsd-88815-[Graphite(oS16)] |
-1.22408 |
-1.22483 |
icsd-43211-[Po(alpha)] |
-1.22408 |
-1.22286 |
icsd-182732-[BN(P1)] |
-1.22408 |
-1.2242 |
icsd-181082-[C(P1)] |
-1.22407 |
-1.22289 |
icsd-28540-[H2] |
-1.22405 |
-1.22406 |
icsd-181908-[Si(I4/mmm)] |
-1.22404 |
-1.22417 |
icsd-109027-[Sr(HP)] |
-1.22399 |
-1.22295 |
icsd-173517-[Ge(HP)] |
-1.20319 |
-1.20235 |
icsd-185973-[C3N2] |
-1.10499 |
-1.10631 |
icsd-245956-[Ge] |
-1.07954 |
-1.07607 |
icsd-245950-[Ge(cF136)] |
-1.07295 |
-1.07256 |
icsd-193439-[Graphite(2H)] |
-0.9971 |
-0.99632 |
icsd-88820-[Si(HP)] |
-0.88302 |
-0.88269 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-0.65341 |
-0.65018 |
icsd-41979-[Diamond-C(cF8)] |
-0.65093 |
-0.65369 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
107.0763 |
4.7486 |
4.7486 |
4.7486 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
220.262 |
7.4283 |
7.4283 |
3.9917 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
107.0762 |
4.7486 |
4.7486 |
4.7486 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
492.7916 |
4.253 |
4.253 |
31.459 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
218.8995 |
4.2544 |
4.2544 |
13.9647 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
879.3985 |
9.5807 |
9.5807 |
9.5807 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
56.2281 |
3.831 |
3.831 |
3.831 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
218.4683 |
6.0228 |
6.0228 |
6.0228 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
107.0767 |
4.7486 |
4.7486 |
4.7486 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
---|---|---|---|---|---|---|
109.628 |
4.2505 |
4.2505 |
7.0065 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.2 |
11.3 |
11.3 |
0.0 |
0.0 |
0.0 |
11.3 |
13.2 |
11.3 |
0.0 |
0.0 |
0.0 |
11.3 |
11.3 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.2 |
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 |
---|---|---|---|---|---|
25.9 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
25.9 |
11.3 |
0.0 |
0.0 |
0.0 |
11.3 |
11.3 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.9 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.3 |
7.3 |
5.0 |
1.4 |
0.0 |
0.0 |
7.3 |
24.3 |
5.0 |
0.0 |
0.0 |
0.0 |
5.0 |
5.0 |
29.4 |
0.0 |
0.0 |
0.0 |
1.4 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
8.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.3 |
7.3 |
4.8 |
0.0 |
0.0 |
0.0 |
7.3 |
24.3 |
4.8 |
0.0 |
0.0 |
0.0 |
4.8 |
4.8 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
0.0 |
3.2 |
3.2 |
0.0 |
0.0 |
0.0 |
3.2 |
0.0 |
3.2 |
0.0 |
0.0 |
0.0 |
3.2 |
3.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.2 |
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 |
---|---|---|---|---|---|
15.3 |
10.1 |
10.1 |
0.0 |
0.0 |
0.0 |
10.1 |
15.3 |
10.1 |
0.0 |
0.0 |
0.0 |
10.1 |
10.1 |
15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.2 |
11.3 |
11.3 |
0.0 |
0.0 |
0.0 |
11.3 |
13.2 |
11.3 |
0.0 |
0.0 |
0.0 |
11.3 |
11.3 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.5 |
7.3 |
5.2 |
0.0 |
0.0 |
0.0 |
7.3 |
24.5 |
5.2 |
0.0 |
0.0 |
0.0 |
5.2 |
5.2 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |