polymlp-00135 (Cd-2024-06-06)¶
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-648333-[Pa] |
-0.73494 |
-0.73692 |
icsd-246446-[Bi(III)] |
-0.73494 |
-0.73692 |
icsd-162256-[Ga] |
-0.73485 |
-0.73469 |
icsd-52412-[Sc] |
-0.73485 |
-0.73764 |
icsd-652876-[hcp-Mg] |
-0.73456 |
-0.73479 |
icsd-653381-[U] |
-0.73451 |
-0.73529 |
icsd-157920-[IrV] |
-0.7342 |
-0.73537 |
icsd-189460-[MnP] |
-0.73412 |
-0.73388 |
icsd-31170-[C(P63mc)] |
-0.7335 |
-0.73681 |
icsd-42679-[Sb(mP4)] |
-0.73199 |
-0.73245 |
icsd-652633-[Sm] |
-0.73162 |
-0.73288 |
icsd-15535-[O2(hR2)] |
-0.7306 |
-0.73033 |
icsd-616526-[As] |
-0.73059 |
-0.73088 |
icsd-653045-[Se(gamma)] |
-0.73059 |
-0.73088 |
icsd-52501-[Te(mP4)] |
-0.73045 |
-0.7316 |
icsd-161381-[K(HP)] |
-0.73044 |
-0.73194 |
icsd-52916-[La] |
-0.73039 |
-0.73194 |
icsd-97742-[Sb2Te3] |
-0.73037 |
-0.73149 |
icsd-189786-[Si(oS16)] |
-0.72997 |
-0.73011 |
icsd-104296-[Hg(LT)] |
-0.72976 |
-0.72693 |
icsd-248500-[O2(mS4)] |
-0.72926 |
-0.73007 |
icsd-52914-[ccp-Cu] |
-0.72923 |
-0.72739 |
icsd-639810-[In] |
-0.72919 |
-0.7279 |
icsd-194468-[I2] |
-0.72915 |
-0.7286 |
icsd-236858-[O8] |
-0.72915 |
-0.72868 |
icsd-168172-[I(Immm)] |
-0.72913 |
-0.72806 |
icsd-108682-[Pr(hP6)] |
-0.72786 |
-0.72525 |
icsd-248474-[Pu(oF8)] |
-0.72339 |
-0.72376 |
icsd-30606-[Se(beta)] |
-0.71881 |
-0.71962 |
icsd-43539-[Ga(Cmcm)] |
-0.71757 |
-0.71917 |
icsd-182760-[C(C2/m)] |
-0.71625 |
-0.71862 |
icsd-76041-[U(beta)] |
-0.71451 |
-0.71522 |
icsd-109012-[Li(cI16)] |
-0.71154 |
-0.71002 |
icsd-642937-[Mn(cP20)] |
-0.71149 |
-0.70993 |
icsd-108326-[Cr3Si] |
-0.71132 |
-0.70851 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-0.71007 |
-0.71073 |
icsd-280872-[Ta(tP30)] |
-0.70729 |
-0.70899 |
icsd-76166-[U(beta)-CrFe] |
-0.70726 |
-0.70902 |
icsd-165725-[Co(tP28)] |
-0.70281 |
-0.70419 |
icsd-165132-[B28] |
-0.70232 |
-0.70271 |
icsd-26482-[N2(cP8)] |
-0.70112 |
-0.70171 |
icsd-27249-[CO] |
-0.7011 |
-0.70172 |
icsd-105489-[FeB] |
-0.69777 |
-0.69482 |
icsd-31829-[Graphite(3R)] |
-0.69503 |
-0.69407 |
icsd-167204-[Ge(hP8)] |
-0.69428 |
-0.69401 |
icsd-609832-[P(black)] |
-0.6906 |
-0.69057 |
icsd-188336-[(Ca8)xCa2] |
-0.69058 |
-0.69058 |
icsd-187431-[CaHg2] |
-0.68949 |
-0.6908 |
icsd-2091-[Se3S5] |
-0.68636 |
-0.68777 |
icsd-57192-[Cs(tP8)] |
-0.68547 |
-0.68398 |
icsd-26463-[S12] |
-0.68499 |
-0.68591 |
icsd-109018-[Cs(HP)] |
-0.68448 |
-0.68437 |
icsd-653797-[Pu(mS34)] |
-0.68223 |
-0.68225 |
icsd-56897-[SmNiSb] |
-0.68204 |
-0.68438 |
icsd-656457-[Po(hR1)] |
-0.68167 |
-0.68358 |
icsd-43216-[Sn(tI2)] |
-0.67985 |
-0.67841 |
icsd-76156-[bcc-W] |
-0.67982 |
-0.67837 |
icsd-43251-[S8(Fddd)] |
-0.6697 |
-0.66896 |
icsd-644520-[N2(epsilon)] |
-0.66936 |
-0.66999 |
icsd-109035-[Ca.15Sn.85] |
-0.66616 |
-0.66564 |
icsd-189436-[B(tP50)] |
-0.65727 |
-0.65738 |
icsd-37090-[S6] |
-0.65384 |
-0.65344 |
icsd-182587-[Nickeline-NiAs] |
-0.64788 |
-0.64738 |
icsd-653719-[Bi] |
-0.63931 |
-0.63957 |
icsd-56503-[GaSb] |
-0.63919 |
-0.63965 |
icsd-236662-[Sn] |
-0.63914 |
-0.63966 |
icsd-182732-[BN(P1)] |
-0.61235 |
-0.61509 |
icsd-109027-[Sr(HP)] |
-0.61234 |
-0.61045 |
icsd-181082-[C(P1)] |
-0.61233 |
-0.61045 |
icsd-43211-[Po(alpha)] |
-0.61233 |
-0.61045 |
icsd-28540-[H2] |
-0.61233 |
-0.61343 |
icsd-162242-[Ca(III)] |
-0.61221 |
-0.61189 |
icsd-62747-[B(hR12)] |
-0.60482 |
-0.6057 |
icsd-109028-[Bi(I4/mcm)] |
-0.55908 |
-0.55808 |
icsd-193439-[Graphite(2H)] |
-0.51068 |
-0.51027 |
icsd-88815-[Graphite(oS16)] |
-0.50976 |
-0.50954 |
icsd-24892-[N2] |
-0.508 |
-0.50622 |
icsd-88820-[Si(HP)] |
-0.48348 |
-0.48405 |
icsd-245956-[Ge] |
-0.48337 |
-0.48358 |
icsd-245950-[Ge(cF136)] |
-0.4383 |
-0.43908 |
icsd-173517-[Ge(HP)] |
-0.43762 |
-0.43617 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-0.41877 |
-0.41801 |
icsd-41979-[Diamond-C(cF8)] |
-0.4087 |
-0.40836 |
icsd-181908-[Si(I4/mmm)] |
-0.40235 |
-0.40205 |
icsd-185973-[C3N2] |
-0.3526 |
-0.35269 |
Lattice constants
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
103.7319 |
5.8855 |
5.8855 |
2.9947 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
25.3427 |
3.0516 |
3.0516 |
3.1424 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
208.1416 |
3.0253 |
3.0253 |
26.2601 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
92.8366 |
3.0212 |
3.0212 |
11.7442 |
90.0 |
90.0 |
120.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
301.4872 |
6.7054 |
6.7054 |
6.7054 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
27.0313 |
3.0012 |
3.0012 |
3.0012 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
91.7113 |
4.5096 |
4.5096 |
4.5096 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
47.018 |
3.6093 |
3.6093 |
3.6093 |
90.0 |
90.0 |
90.0 |
volume (ang.^3) |
a (ang.) |
b (ang.) |
c (ang.) |
alpha |
beta |
gamma |
|---|---|---|---|---|---|---|
46.049 |
3.0269 |
3.0269 |
5.8036 |
90.0 |
90.0 |
120.0 |
Elastic constants
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
53.2 |
20.5 |
22.4 |
0.0 |
0.0 |
0.0 |
20.5 |
53.2 |
22.4 |
0.0 |
0.0 |
0.0 |
22.4 |
22.4 |
57.4 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
51.8 |
26.6 |
33.1 |
0.0 |
0.0 |
0.0 |
26.6 |
45.2 |
26.6 |
0.0 |
0.0 |
0.0 |
33.1 |
26.6 |
51.7 |
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 |
10.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
70.9 |
35.2 |
32.1 |
0.0 |
0.0 |
0.0 |
35.2 |
70.9 |
32.1 |
2.5 |
0.0 |
0.0 |
32.1 |
32.1 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
2.5 |
0.0 |
5.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
71.4 |
36.5 |
32.5 |
0.0 |
0.0 |
0.0 |
36.5 |
71.4 |
32.5 |
0.0 |
0.0 |
0.0 |
32.5 |
32.5 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.4 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
12.5 |
16.7 |
16.7 |
0.0 |
0.0 |
0.0 |
16.7 |
12.5 |
16.7 |
0.0 |
0.0 |
0.0 |
16.7 |
16.7 |
12.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
63.8 |
15.1 |
15.1 |
0.0 |
0.0 |
0.0 |
15.1 |
63.8 |
15.1 |
0.0 |
0.0 |
0.0 |
15.1 |
15.1 |
63.8 |
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 |
|---|---|---|---|---|---|
61.3 |
33.5 |
33.5 |
0.0 |
0.0 |
0.0 |
33.5 |
61.3 |
33.5 |
0.0 |
0.0 |
0.0 |
33.5 |
33.5 |
61.3 |
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 |
|---|---|---|---|---|---|
18.8 |
43.9 |
43.9 |
0.0 |
0.0 |
0.0 |
43.9 |
18.8 |
43.9 |
0.0 |
0.0 |
0.0 |
43.9 |
43.9 |
18.8 |
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 |
|---|---|---|---|---|---|
76.4 |
36.0 |
32.4 |
0.0 |
0.0 |
0.0 |
36.0 |
76.4 |
32.4 |
0.0 |
0.0 |
0.0 |
32.4 |
32.4 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |