gtinv-260 (Tl-2021-08-04-all-icsd)¶
Energy distribution
Equation of state
Equation of state for each structure
Prototype structure energy
Phonon density of states
Prototype structure energy, Lattice constants, Elastic constants
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
|---|---|---|
icsd-653381-[U] |
-2.04597 |
-2.04693 |
icsd-31692-[Pu(mP16)] |
-2.04584 |
-2.04678 |
icsd-652876-[hcp-Mg] |
-2.04575 |
-2.04703 |
icsd-52501-[Te(mP4)] |
-2.04563 |
-2.04703 |
icsd-236858-[O8] |
-2.04539 |
-2.04742 |
icsd-42679-[Sb(mP4)] |
-2.04393 |
-2.04644 |
icsd-76156-[bcc-W] |
-2.04347 |
-2.04353 |
icsd-648333-[Pa] |
-2.04344 |
-2.04352 |
icsd-656457-[Po(hR1)] |
-2.04342 |
-2.04698 |
icsd-644520-[N2(epsilon)] |
-2.04334 |
-2.04775 |
icsd-43216-[Sn(tI2)] |
-2.04326 |
-2.04228 |
icsd-97742-[Sb2Te3] |
-2.04326 |
-2.04409 |
icsd-246446-[Bi(III)] |
-2.04321 |
-2.04384 |
icsd-52412-[Sc] |
-2.04275 |
-2.04433 |
icsd-194468-[I2] |
-2.04234 |
-2.04207 |
icsd-157920-[IrV] |
-2.04215 |
-2.04586 |
icsd-109012-[Li(cI16)] |
-2.04107 |
-2.04508 |
icsd-652633-[Sm] |
-2.03656 |
-2.03564 |
icsd-30606-[Se(beta)] |
-2.0352 |
-2.03634 |
icsd-187431-[CaHg2] |
-2.03374 |
-2.03417 |
icsd-56897-[SmNiSb] |
-2.03374 |
-2.03419 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-2.03322 |
-2.03614 |
icsd-161381-[K(HP)] |
-2.03101 |
-2.03046 |
icsd-52916-[La] |
-2.03017 |
-2.02999 |
icsd-182587-[Nickeline-NiAs] |
-2.03001 |
-2.03006 |
icsd-182760-[C(C2/m)] |
-2.02952 |
-2.02938 |
icsd-168172-[I(Immm)] |
-2.02812 |
-2.03204 |
icsd-104296-[Hg(LT)] |
-2.02803 |
-2.02856 |
icsd-639810-[In] |
-2.02802 |
-2.03205 |
icsd-31829-[Graphite(3R)] |
-2.02801 |
-2.02865 |
icsd-52914-[ccp-Cu] |
-2.028 |
-2.0294 |
icsd-15535-[O2(hR2)] |
-2.02799 |
-2.02862 |
icsd-76166-[U(beta)-CrFe] |
-2.02798 |
-2.02844 |
icsd-653045-[Se(gamma)] |
-2.02793 |
-2.02859 |
icsd-280872-[Ta(tP30)] |
-2.02792 |
-2.02837 |
icsd-642937-[Mn(cP20)] |
-2.02748 |
-2.02813 |
icsd-76041-[U(beta)] |
-2.02717 |
-2.02804 |
icsd-248500-[O2(mS4)] |
-2.02715 |
-2.02502 |
icsd-108682-[Pr(hP6)] |
-2.0266 |
-2.02764 |
icsd-189786-[Si(oS16)] |
-2.02569 |
-2.03008 |
icsd-57192-[Cs(tP8)] |
-2.02374 |
-2.02779 |
icsd-248474-[Pu(oF8)] |
-2.02231 |
-2.02027 |
icsd-653797-[Pu(mS34)] |
-2.02089 |
-2.02299 |
icsd-26482-[N2(cP8)] |
-2.01907 |
-2.01915 |
icsd-27249-[CO] |
-2.01906 |
-2.01912 |
icsd-108326-[Cr3Si] |
-2.01383 |
-2.01279 |
icsd-31170-[C(P63mc)] |
-2.01347 |
-2.0124 |
icsd-2091-[Se3S5] |
-2.0076 |
-2.01086 |
icsd-165725-[Co(tP28)] |
-2.00689 |
-2.00642 |
icsd-105489-[FeB] |
-2.00391 |
-2.00451 |
icsd-24892-[N2] |
-2.00239 |
-2.00589 |
icsd-609832-[P(black)] |
-2.00229 |
-2.00449 |
icsd-43539-[Ga(Cmcm)] |
-1.99939 |
-1.99875 |
icsd-165132-[B28] |
-1.9938 |
-1.99432 |
icsd-26463-[S12] |
-1.99199 |
-1.99794 |
icsd-37090-[S6] |
-1.98929 |
-1.98505 |
icsd-28540-[H2] |
-1.98331 |
-1.98595 |
icsd-43251-[S8(Fddd)] |
-1.98053 |
-1.98076 |
icsd-189460-[MnP] |
-1.97613 |
-1.97607 |
icsd-109035-[Ca.15Sn.85] |
-1.96403 |
-1.96393 |
icsd-162242-[Ca(III)] |
-1.96378 |
-1.96465 |
icsd-109018-[Cs(HP)] |
-1.96349 |
-1.96075 |
icsd-653719-[Bi] |
-1.95791 |
-1.95733 |
icsd-236662-[Sn] |
-1.9577 |
-1.95729 |
icsd-56503-[GaSb] |
-1.95768 |
-1.95731 |
icsd-173517-[Ge(HP)] |
-1.95735 |
-1.96145 |
icsd-188336-[(Ca8)xCa2] |
-1.95208 |
-1.95397 |
icsd-162256-[Ga] |
-1.94647 |
-1.94569 |
icsd-189436-[B(tP50)] |
-1.91625 |
-1.91695 |
icsd-616526-[As] |
-1.91438 |
-1.91414 |
icsd-43211-[Po(alpha)] |
-1.91436 |
-1.91483 |
icsd-181082-[C(P1)] |
-1.91435 |
-1.91483 |
icsd-182732-[BN(P1)] |
-1.91434 |
-1.91042 |
icsd-109027-[Sr(HP)] |
-1.91434 |
-1.91399 |
icsd-109028-[Bi(I4/mcm)] |
-1.87975 |
-1.87911 |
icsd-62747-[B(hR12)] |
-1.87367 |
-1.87383 |
icsd-193439-[Graphite(2H)] |
-1.83105 |
-1.83174 |
icsd-245950-[Ge(cF136)] |
-1.82952 |
-1.82833 |
icsd-88815-[Graphite(oS16)] |
-1.8165 |
-1.81423 |
icsd-185973-[C3N2] |
-1.79361 |
-1.78855 |
icsd-245956-[Ge] |
-1.76118 |
-1.76201 |
icsd-88820-[Si(HP)] |
-1.76083 |
-1.76197 |
icsd-41979-[Diamond-C(cF8)] |
-1.67777 |
-1.67805 |
icsd-167204-[Ge(hP8)] |
-1.6749 |
-1.67665 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-1.66951 |
-1.67014 |
icsd-181908-[Si(I4/mmm)] |
-1.66048 |
-1.66 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
31.005 |
3.605 |
3.605 |
5.509 |
90.0 |
90.0 |
120.0 |
DFT |
31.123 |
3.561 |
3.561 |
5.668 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
26.4 |
22.6 |
21.8 |
0.0 |
0.0 |
0.0 |
22.6 |
26.4 |
21.8 |
0.0 |
0.0 |
0.0 |
21.8 |
21.8 |
45.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
31.088 |
3.962 |
3.962 |
3.962 |
90.0 |
90.0 |
90.0 |
DFT |
30.994 |
3.93 |
3.93 |
4.013 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
31.7 |
25.3 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
31.7 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
25.3 |
31.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.844 |
6.272 |
6.272 |
3.339 |
90.0 |
90.0 |
90.0 |
DFT |
32.855 |
6.265 |
6.265 |
3.349 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
23.6 |
37.2 |
22.3 |
0.0 |
0.0 |
0.0 |
37.2 |
23.6 |
22.3 |
0.0 |
0.0 |
0.0 |
22.3 |
22.3 |
53.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
31.088 |
3.962 |
3.962 |
3.962 |
90.0 |
90.0 |
90.0 |
DFT |
31.043 |
3.96 |
3.96 |
3.96 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
31.7 |
25.3 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
31.7 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
25.3 |
31.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
31.088 |
3.962 |
3.962 |
3.962 |
90.0 |
90.0 |
90.0 |
DFT |
30.672 |
3.549 |
3.549 |
4.87 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
31.7 |
25.3 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
31.7 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
25.3 |
31.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
30.806 |
4.976 |
4.976 |
4.976 |
90.0 |
90.0 |
90.0 |
DFT |
30.7 |
4.971 |
4.971 |
4.971 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
27.1 |
28.3 |
28.3 |
0.0 |
0.0 |
0.0 |
28.3 |
27.1 |
28.3 |
0.0 |
0.0 |
0.0 |
28.3 |
28.3 |
27.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
43.393 |
7.028 |
7.028 |
7.028 |
90.0 |
90.0 |
90.0 |
DFT |
43.59 |
7.039 |
7.039 |
7.039 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
9.0 |
15.9 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
9.0 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
15.9 |
9.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
31.088 |
6.862 |
7.923 |
5.603 |
90.0 |
90.0 |
125.26 |
DFT |
33.115 |
6.359 |
6.625 |
6.288 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
36.7 |
22.8 |
22.8 |
0.0 |
0.0 |
0.0 |
22.8 |
35.5 |
24.0 |
0.0 |
0.0 |
1.8 |
22.8 |
24.0 |
35.5 |
0.0 |
0.0 |
-1.8 |
0.0 |
0.0 |
0.0 |
5.7 |
-1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.8 |
4.5 |
0.0 |
0.0 |
1.8 |
-1.8 |
0.0 |
0.0 |
4.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
31.744 |
3.307 |
11.215 |
3.424 |
90.0 |
90.0 |
90.0 |
DFT |
31.774 |
3.281 |
11.436 |
3.387 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
42.7 |
18.7 |
19.4 |
0.0 |
0.0 |
0.0 |
18.7 |
33.8 |
27.3 |
0.0 |
0.0 |
0.0 |
19.4 |
27.3 |
42.0 |
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 |
-2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
33.812 |
3.234 |
3.234 |
3.234 |
90.0 |
90.0 |
90.0 |
DFT |
33.764 |
3.232 |
3.232 |
3.232 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
38.2 |
11.5 |
11.5 |
0.0 |
0.0 |
0.0 |
11.5 |
38.2 |
11.5 |
0.0 |
0.0 |
0.0 |
11.5 |
11.5 |
38.2 |
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 |
-4.2 |