gtinv-197 (Y-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-31692-[Pu(mP16)] |
-4.16676 |
-4.16678 |
icsd-652876-[hcp-Mg] |
-4.16674 |
-4.16673 |
icsd-653381-[U] |
-4.16673 |
-4.16671 |
icsd-189460-[MnP] |
-4.16672 |
-4.16675 |
icsd-652633-[Sm] |
-4.1618 |
-4.16399 |
icsd-52916-[La] |
-4.1597 |
-4.15908 |
icsd-161381-[K(HP)] |
-4.15969 |
-4.1591 |
icsd-182760-[C(C2/m)] |
-4.15586 |
-4.15691 |
icsd-52914-[ccp-Cu] |
-4.14116 |
-4.14158 |
icsd-182587-[Nickeline-NiAs] |
-4.14111 |
-4.14155 |
icsd-108682-[Pr(hP6)] |
-4.1411 |
-4.1439 |
icsd-168172-[I(Immm)] |
-4.14107 |
-4.14149 |
icsd-639810-[In] |
-4.14107 |
-4.14149 |
icsd-104296-[Hg(LT)] |
-4.14107 |
-4.14139 |
icsd-57192-[Cs(tP8)] |
-4.14106 |
-4.14149 |
icsd-248500-[O2(mS4)] |
-4.14101 |
-4.1414 |
icsd-31170-[C(P63mc)] |
-4.12528 |
-4.12488 |
icsd-193439-[Graphite(2H)] |
-4.12523 |
-4.12486 |
icsd-30606-[Se(beta)] |
-4.11116 |
-4.11378 |
icsd-157920-[IrV] |
-4.10852 |
-4.10976 |
icsd-187431-[CaHg2] |
-4.1038 |
-4.10341 |
icsd-56897-[SmNiSb] |
-4.10378 |
-4.1034 |
icsd-189786-[Si(oS16)] |
-4.09898 |
-4.0989 |
icsd-109012-[Li(cI16)] |
-4.09522 |
-4.09745 |
icsd-245956-[Ge] |
-4.08409 |
-4.08634 |
icsd-2091-[Se3S5] |
-4.07101 |
-4.07487 |
icsd-248474-[Pu(oF8)] |
-4.05918 |
-4.05829 |
icsd-27249-[CO] |
-4.0576 |
-4.05891 |
icsd-26482-[N2(cP8)] |
-4.0576 |
-4.05894 |
icsd-43216-[Sn(tI2)] |
-4.04841 |
-4.04794 |
icsd-648333-[Pa] |
-4.0484 |
-4.04795 |
icsd-246446-[Bi(III)] |
-4.04839 |
-4.04794 |
icsd-105489-[FeB] |
-4.04838 |
-4.04944 |
icsd-162256-[Ga] |
-4.04834 |
-4.04763 |
icsd-52412-[Sc] |
-4.0483 |
-4.04763 |
icsd-236858-[O8] |
-4.04828 |
-4.04764 |
icsd-97742-[Sb2Te3] |
-4.04796 |
-4.04741 |
icsd-31829-[Graphite(3R)] |
-4.04324 |
-4.04295 |
icsd-76156-[bcc-W] |
-4.04323 |
-4.0432 |
icsd-656457-[Po(hR1)] |
-4.04322 |
-4.04306 |
icsd-194468-[I2] |
-4.04322 |
-4.04305 |
icsd-644520-[N2(epsilon)] |
-4.0432 |
-4.04299 |
icsd-15535-[O2(hR2)] |
-4.01273 |
-4.01158 |
icsd-30101-[Wurtzite-ZnS(2H)] |
-4.01109 |
-4.00681 |
icsd-24892-[N2] |
-4.01061 |
-4.00688 |
icsd-653797-[Pu(mS34)] |
-4.00895 |
-4.01111 |
icsd-642937-[Mn(cP20)] |
-3.98824 |
-3.99121 |
icsd-165132-[B28] |
-3.98727 |
-3.98787 |
icsd-43058-[Mn(alpha)-Mn(cI58)] |
-3.97762 |
-3.9788 |
icsd-173517-[Ge(HP)] |
-3.97218 |
-3.97038 |
icsd-109028-[Bi(I4/mcm)] |
-3.9702 |
-3.97184 |
icsd-52501-[Te(mP4)] |
-3.96901 |
-3.96798 |
icsd-609832-[P(black)] |
-3.96589 |
-3.96643 |
icsd-76041-[U(beta)] |
-3.95173 |
-3.949 |
icsd-167204-[Ge(hP8)] |
-3.95067 |
-3.9373 |
icsd-43539-[Ga(Cmcm)] |
-3.94752 |
-3.94724 |
icsd-76166-[U(beta)-CrFe] |
-3.94138 |
-3.94277 |
icsd-280872-[Ta(tP30)] |
-3.94028 |
-3.93821 |
icsd-108326-[Cr3Si] |
-3.91061 |
-3.90832 |
icsd-26463-[S12] |
-3.88726 |
-3.88523 |
icsd-165725-[Co(tP28)] |
-3.87854 |
-3.87666 |
icsd-37090-[S6] |
-3.87074 |
-3.86761 |
icsd-28540-[H2] |
-3.85338 |
-3.85283 |
icsd-42679-[Sb(mP4)] |
-3.80835 |
-3.80748 |
icsd-189436-[B(tP50)] |
-3.79511 |
-3.79379 |
icsd-109018-[Cs(HP)] |
-3.72902 |
-3.72863 |
icsd-653719-[Bi] |
-3.71832 |
-3.71452 |
icsd-109035-[Ca.15Sn.85] |
-3.71552 |
-3.71507 |
icsd-162242-[Ca(III)] |
-3.71547 |
-3.71484 |
icsd-56503-[GaSb] |
-3.71089 |
-3.71073 |
icsd-236662-[Sn] |
-3.71078 |
-3.71068 |
icsd-188336-[(Ca8)xCa2] |
-3.61495 |
-3.61414 |
icsd-62747-[B(hR12)] |
-3.61124 |
-3.61202 |
icsd-109027-[Sr(HP)] |
-3.37117 |
-3.37177 |
icsd-616526-[As] |
-3.37103 |
-3.37109 |
icsd-653045-[Se(gamma)] |
-3.37102 |
-3.37108 |
icsd-43211-[Po(alpha)] |
-3.371 |
-3.37084 |
icsd-181082-[C(P1)] |
-3.371 |
-3.37084 |
icsd-88815-[Graphite(oS16)] |
-3.28416 |
-3.28568 |
icsd-181908-[Si(I4/mmm)] |
-2.97758 |
-2.98646 |
icsd-88820-[Si(HP)] |
-2.97327 |
-2.9732 |
icsd-41979-[Diamond-C(cF8)] |
-2.18852 |
-2.18872 |
icsd-185973-[C3N2] |
-1.982 |
-1.9807 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.886 |
3.654 |
3.654 |
5.689 |
90.0 |
90.0 |
120.0 |
DFT |
32.579 |
3.643 |
3.643 |
5.668 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
59.9 |
19.3 |
22.3 |
0.0 |
0.0 |
0.0 |
19.3 |
59.9 |
22.3 |
0.0 |
0.0 |
0.0 |
22.3 |
22.3 |
82.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.446 |
3.617 |
3.617 |
25.776 |
90.0 |
90.0 |
120.0 |
DFT |
32.295 |
3.608 |
3.608 |
25.786 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
65.0 |
20.0 |
20.1 |
2.4 |
0.0 |
0.0 |
20.0 |
65.0 |
20.1 |
-2.4 |
0.0 |
0.0 |
20.1 |
20.1 |
83.9 |
0.0 |
0.0 |
0.0 |
2.4 |
-2.4 |
0.0 |
21.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.2 |
2.4 |
0.0 |
0.0 |
0.0 |
0.0 |
2.4 |
22.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.162 |
3.601 |
3.601 |
11.453 |
90.0 |
90.0 |
120.0 |
DFT |
32.177 |
3.59 |
3.59 |
11.535 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
69.4 |
23.3 |
19.6 |
0.0 |
0.0 |
0.0 |
23.3 |
69.4 |
19.6 |
0.0 |
0.0 |
0.0 |
19.6 |
19.6 |
80.0 |
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 |
23.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.826 |
4.181 |
4.181 |
3.755 |
90.0 |
90.0 |
90.0 |
DFT |
32.599 |
4.168 |
4.168 |
3.752 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
10.6 |
58.3 |
25.1 |
0.0 |
0.0 |
0.0 |
58.3 |
10.6 |
25.1 |
0.0 |
0.0 |
0.0 |
25.1 |
25.1 |
46.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.906 |
6.231 |
6.231 |
3.39 |
90.0 |
90.0 |
90.0 |
DFT |
32.754 |
6.208 |
6.208 |
3.4 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
16.5 |
78.7 |
15.2 |
0.0 |
0.0 |
0.0 |
78.7 |
16.5 |
15.2 |
0.0 |
0.0 |
0.0 |
15.2 |
15.2 |
56.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-18.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-18.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-26.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.705 |
4.029 |
4.029 |
4.029 |
90.0 |
90.0 |
90.0 |
DFT |
32.756 |
4.031 |
4.031 |
4.031 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
17.5 |
38.0 |
38.0 |
0.0 |
0.0 |
0.0 |
38.0 |
17.5 |
38.0 |
0.0 |
0.0 |
0.0 |
38.0 |
38.0 |
17.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.339 |
5.057 |
5.057 |
5.057 |
90.0 |
90.0 |
90.0 |
DFT |
32.167 |
5.048 |
5.048 |
5.048 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
55.0 |
27.3 |
27.3 |
0.0 |
0.0 |
0.0 |
27.3 |
55.0 |
27.3 |
0.0 |
0.0 |
0.0 |
27.3 |
27.3 |
55.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
43.615 |
7.04 |
7.04 |
7.04 |
90.0 |
90.0 |
90.0 |
DFT |
42.977 |
7.006 |
7.006 |
7.006 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
-16.2 |
30.5 |
30.5 |
0.0 |
0.0 |
0.0 |
30.5 |
-16.2 |
30.5 |
0.0 |
0.0 |
0.0 |
30.5 |
30.5 |
-16.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-96.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-96.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-96.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
34.811 |
3.265 |
3.265 |
3.265 |
90.0 |
90.0 |
90.0 |
DFT |
34.495 |
3.255 |
3.255 |
3.255 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
31.2 |
20.4 |
20.4 |
0.0 |
0.0 |
0.0 |
20.4 |
31.2 |
20.4 |
0.0 |
0.0 |
0.0 |
20.4 |
20.4 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-24.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
|---|---|---|---|---|---|---|---|
MLP |
32.339 |
6.194 |
6.194 |
3.576 |
90.0 |
90.0 |
109.47 |
DFT |
32.842 |
6.755 |
6.357 |
3.4 |
90.0 |
115.87 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
|---|---|---|---|---|---|
70.4 |
17.0 |
22.1 |
0.0 |
0.0 |
7.3 |
17.0 |
75.6 |
17.0 |
0.0 |
0.0 |
0.0 |
22.1 |
17.0 |
70.4 |
0.0 |
0.0 |
-7.3 |
0.0 |
0.0 |
0.0 |
19.0 |
-7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.3 |
24.1 |
0.0 |
7.3 |
0.0 |
-7.3 |
0.0 |
0.0 |
19.0 |