gtinv-272 (Li-Bi-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.25 |
-0.5393 |
icsd-188260-01-[Heusler-AlCu2Mn] |
0.25 |
-0.5393 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.5393 |
icsd-420250-10-[LiPd2Tl] |
0.25 |
-0.5393 |
icsd-189695-10-[CuHg2Ti] |
0.3333 |
-0.4906 |
icsd-611176-10-[Fe2P] |
0.5 |
-0.388 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.388 |
icsd-102712-01-[CoU] |
0.5 |
-0.388 |
icsd-108707-01-[HgMn] |
0.5 |
-0.388 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.388 |
icsd-59508-01-[AuCu] |
0.5 |
-0.388 |
icsd-106325-01-[BiIn] |
0.5 |
-0.388 |
icsd-262070-01-[AlLi(hP8)] |
1.0 |
0.0 |
Bi |
The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.
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-635642-01-[Hg5Mn2] |
-2.48237 |
-2.48009 |
icsd-5258-01-[FeSi2] |
-2.46601 |
-2.46474 |
icsd-106325-01-[BiIn] |
-2.45845 |
-2.45806 |
icsd-108707-01-[HgMn] |
-2.45841 |
-2.45829 |
icsd-59508-01-[AuCu] |
-2.45841 |
-2.45829 |
icsd-633467-01-[FeSe(tP2)] |
-2.45841 |
-2.45829 |
icsd-42428-01-[Fe3Pt] |
-2.45839 |
-2.45982 |
icsd-59586-01-[Pd5Th3] |
-2.44821 |
-2.44964 |
icsd-424636-10-[MnGa4] |
-2.44632 |
-2.44643 |
icsd-108762-10-[Hg4Pt] |
-2.44632 |
-2.44643 |
icsd-639148-10-[NiHg4] |
-2.44632 |
-2.44643 |
icsd-185626-10-[Al3Ni2] |
-2.44601 |
-2.44591 |
icsd-169457-10-[ZrH2] |
-2.44376 |
-2.44361 |
icsd-248490-10-[Pt2Si] |
-2.44374 |
-2.44363 |
icsd-638227-10-[Fluorite-CaF2] |
-2.44374 |
-2.44306 |
icsd-650527-01-[CsCl] |
-2.4434 |
-2.44292 |
icsd-102712-01-[CoU] |
-2.44339 |
-2.44444 |
icsd-58607-10-[Au2Ti] |
-2.43366 |
-2.43355 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.43358 |
-2.43361 |
icsd-58471-01-[CuZr2] |
-2.43356 |
-2.43362 |
icsd-106786-10-[Hg2Pt] |
-2.43069 |
-2.43032 |
icsd-629380-10-[Al3Os2] |
-2.42977 |
-2.42882 |
icsd-105726-01-[Pd5Ti3] |
-2.42885 |
-2.42916 |
icsd-103995-01-[Ga3Ti2] |
-2.42523 |
-2.42489 |
icsd-104506-01-[Ni3Sn] |
-2.42141 |
-2.42095 |
icsd-260285-01-[UCl3] |
-2.42141 |
-2.42087 |
icsd-648572-01-[CuInPt2] |
-2.4189 |
-2.41773 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.4189 |
-2.41773 |
icsd-99787-10-[Fe3Pt] |
-2.4189 |
-2.41773 |
icsd-69199-01-[U3Si] |
-2.41889 |
-2.41828 |
icsd-609153-01-[AlPt3] |
-2.41889 |
-2.41829 |
icsd-649037-01-[Ni3Ti] |
-2.41437 |
-2.41331 |
icsd-416747-01-[Al3Zr] |
-2.41131 |
-2.41273 |
icsd-643301-01-[Au3Cd] |
-2.4113 |
-2.41273 |
icsd-640726-10-[CuSmP2] |
-2.4113 |
-2.41272 |
icsd-155842-10-[Co5Fe11] |
-2.41 |
-2.40817 |
icsd-107998-10-[MoNi4] |
-2.40909 |
-2.40932 |
icsd-659806-01-[GeTe(subcell)] |
-2.40887 |
-2.40893 |
icsd-639037-01-[HgIn] |
-2.40887 |
-2.40893 |
icsd-52294-01-[GeTe(supercell)] |
-2.40887 |
-2.40893 |
icsd-611176-10-[Fe2P] |
-2.40698 |
-2.4075 |
icsd-611618-01-[TiAs] |
-2.40601 |
-2.40595 |
icsd-618702-01-[ScTe] |
-2.40601 |
-2.40595 |
icsd-626692-01-[Nickeline-NiAs] |
-2.40365 |
-2.4037 |
icsd-168897-01-[LaI] |
-2.40364 |
-2.4037 |
icsd-30446-01-[Fe2B] |
-2.40258 |
-2.40154 |
icsd-97006-10-[InMg2] |
-2.39931 |
-2.39973 |
icsd-105636-01-[PbU] |
-2.39826 |
-2.39875 |
icsd-611457-01-[NbAs] |
-2.39826 |
-2.39875 |
icsd-639879-10-[In5In4] |
-2.39785 |
-2.39749 |
icsd-105191-01-[Al3Ti] |
-2.39736 |
-2.39724 |
icsd-420250-01-[LiPd2Tl] |
-2.39736 |
-2.39724 |
icsd-42773-10-[IrGe4] |
-2.39611 |
-2.3984 |
icsd-659856-01-[LiPt] |
-2.39603 |
-2.39542 |
icsd-644708-01-[WC] |
-2.39603 |
-2.39542 |
icsd-648748-10-[Pd4Se] |
-2.39455 |
-2.39525 |
icsd-639879-01-[In5In4] |
-2.39253 |
-2.39188 |
icsd-629380-01-[Al3Os2] |
-2.38832 |
-2.38831 |
icsd-161133-10-[Fe2Si(HT)] |
-2.38743 |
-2.38673 |
icsd-105948-01-[InNi2] |
-2.38743 |
-2.38673 |
icsd-167735-10-[Ru2B3] |
-2.3839 |
-2.38366 |
icsd-635208-10-[CoGa3] |
-2.38263 |
-2.38318 |
icsd-59586-10-[Pd5Th3] |
-2.38173 |
-2.38418 |
icsd-16504-01-[CrSi2] |
-2.37943 |
-2.37952 |
icsd-105726-10-[Pd5Ti3] |
-2.37902 |
-2.37935 |
icsd-189695-10-[CuHg2Ti] |
-2.37889 |
-2.37873 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.37889 |
-2.37873 |
icsd-420250-10-[LiPd2Tl] |
-2.37889 |
-2.37874 |
icsd-105191-10-[Al3Ti] |
-2.37889 |
-2.37874 |
icsd-105521-10-[Al5W] |
-2.37846 |
-2.37857 |
icsd-618295-01-[MoC1-x] |
-2.37821 |
-2.37807 |
icsd-103995-10-[Ga3Ti2] |
-2.37587 |
-2.37591 |
icsd-58471-10-[CuZr2] |
-2.37548 |
-2.37562 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.37548 |
-2.37562 |
icsd-58607-01-[Au2Ti] |
-2.37548 |
-2.37561 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.37514 |
-2.3755 |
icsd-639227-10-[Si2U3] |
-2.37224 |
-2.3722 |
icsd-69557-10-[CdI2(hP9)] |
-2.3712 |
-2.37105 |
icsd-659829-01-[Al2Li3] |
-2.37009 |
-2.36744 |
icsd-150584-10-[Fe13Ge3] |
-2.36714 |
-2.36171 |
icsd-16606-01-[Nb3Te4] |
-2.36686 |
-2.36573 |
icsd-611176-01-[Fe2P] |
-2.36684 |
-2.36655 |
icsd-629406-10-[Cu4Ti3] |
-2.36178 |
-2.36194 |
icsd-239-01-[Cu3Se2] |
-2.36019 |
-2.36007 |
icsd-639227-01-[Si2U3] |
-2.36011 |
-2.36001 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.35714 |
-2.35874 |
icsd-189695-01-[CuHg2Ti] |
-2.35714 |
-2.35874 |
icsd-105948-10-[InNi2] |
-2.35614 |
-2.35629 |
icsd-161133-01-[Fe2Si(HT)] |
-2.35614 |
-2.35629 |
icsd-409859-10-[La2Sb] |
-2.34948 |
-2.35004 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.3456 |
-2.34524 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.34133 |
-2.34094 |
icsd-16504-10-[CrSi2] |
-2.34115 |
-2.34118 |
icsd-161109-01-[CoSn] |
-2.32934 |
-2.32938 |
icsd-239-10-[Cu3Se2] |
-2.32643 |
-2.32642 |
icsd-629406-01-[Cu4Ti3] |
-2.32475 |
-2.32541 |
icsd-655706-10-[Cu2Te(HT)] |
-2.32128 |
-2.32167 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.31473 |
-2.31444 |
icsd-100654-01-[BiSe] |
-2.31353 |
-2.31306 |
icsd-260285-10-[UCl3] |
-2.2956 |
-2.2956 |
icsd-104506-10-[Ni3Sn] |
-2.2956 |
-2.29554 |
icsd-643301-10-[Au3Cd] |
-2.2952 |
-2.29477 |
icsd-640726-01-[CuSmP2] |
-2.29519 |
-2.29478 |
icsd-416747-10-[Al3Zr] |
-2.29519 |
-2.29478 |
icsd-155842-01-[Co5Fe11] |
-2.29307 |
-2.29389 |
icsd-106786-01-[Hg2Pt] |
-2.29193 |
-2.29253 |
icsd-30446-10-[Fe2B] |
-2.29014 |
-2.28928 |
icsd-55492-01-[BaPt] |
-2.28708 |
-2.28799 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.27748 |
-2.27758 |
icsd-409859-01-[La2Sb] |
-2.2734 |
-2.27323 |
icsd-240119-01-[AlLi] |
-2.27268 |
-2.27288 |
icsd-103775-01-[NaTl] |
-2.27267 |
-2.27288 |
icsd-649037-10-[Ni3Ti] |
-2.26999 |
-2.2685 |
icsd-659829-10-[Al2Li3] |
-2.26961 |
-2.26943 |
icsd-655706-01-[Cu2Te(HT)] |
-2.26943 |
-2.26935 |
icsd-16606-10-[Nb3Te4] |
-2.26628 |
-2.26522 |
icsd-246555-10-[Co2Nd] |
-2.25129 |
-2.2552 |
icsd-185626-01-[Al3Ni2] |
-2.24949 |
-2.24966 |
icsd-648572-10-[CuInPt2] |
-2.22803 |
-2.22792 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.22803 |
-2.22792 |
icsd-609153-10-[AlPt3] |
-2.22803 |
-2.22808 |
icsd-99787-01-[Fe3Pt] |
-2.22802 |
-2.22792 |
icsd-69199-10-[U3Si] |
-2.228 |
-2.22814 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.22496 |
-2.22413 |
icsd-73839-10-[Ni3S2] |
-2.22454 |
-2.22733 |
icsd-635642-10-[Hg5Mn2] |
-2.21934 |
-2.21392 |
icsd-638227-01-[Fluorite-CaF2] |
-2.21817 |
-2.21805 |
icsd-248490-01-[Pt2Si] |
-2.21817 |
-2.21802 |
icsd-169457-01-[ZrH2] |
-2.21816 |
-2.21804 |
icsd-635208-01-[CoGa3] |
-2.21793 |
-2.21817 |
icsd-262070-01-[AlLi(hP8)] |
-2.21209 |
-2.21218 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.19455 |
-2.19463 |
icsd-107998-01-[MoNi4] |
-2.16746 |
-2.16758 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.16277 |
-2.16281 |
icsd-150584-01-[Fe13Ge3] |
-2.15638 |
-2.15621 |
icsd-73839-01-[Ni3S2] |
-2.14671 |
-2.14674 |
icsd-42472-01-[CoO] |
-2.14386 |
-2.14403 |
icsd-181788-01-[NaCl] |
-2.14386 |
-2.14385 |
icsd-5258-10-[FeSi2] |
-2.14367 |
-2.14433 |
icsd-69557-01-[CdI2(hP9)] |
-2.12852 |
-2.12798 |
icsd-42773-01-[IrGe4] |
-2.12447 |
-2.12577 |
icsd-246555-01-[Co2Nd] |
-2.11886 |
-2.11882 |
icsd-648748-01-[Pd4Se] |
-2.08144 |
-2.08137 |
icsd-105521-01-[Al5W] |
-2.03476 |
-2.03472 |
icsd-639148-01-[NiHg4] |
-2.00293 |
-2.00305 |
icsd-108762-01-[Hg4Pt] |
-2.00293 |
-2.00305 |
icsd-424636-01-[MnGa4] |
-2.00293 |
-2.00305 |
icsd-167735-01-[Ru2B3] |
-1.90383 |
-1.90394 |
icsd-97006-01-[InMg2] |
-1.83456 |
-1.83462 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.71731 |
-1.718 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.692 |
6.795 |
6.795 |
8.21 |
90.0 |
90.0 |
90.0 |
DFT |
23.682 |
7.236 |
7.236 |
7.236 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.7 |
10.8 |
26.9 |
0.0 |
0.0 |
0.0 |
10.8 |
102.7 |
26.9 |
0.0 |
0.0 |
0.0 |
26.9 |
26.9 |
41.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.11 |
4.958 |
4.828 |
6.059 |
90.0 |
90.0 |
119.14 |
DFT |
20.871 |
4.861 |
4.861 |
6.118 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.4 |
25.8 |
9.8 |
0.0 |
0.0 |
-3.0 |
25.8 |
68.2 |
8.7 |
0.0 |
0.0 |
-5.8 |
9.8 |
8.7 |
65.3 |
0.0 |
0.0 |
0.9 |
0.0 |
0.0 |
0.0 |
6.0 |
-4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.2 |
0.7 |
0.0 |
-3.0 |
-5.8 |
0.9 |
0.0 |
0.0 |
19.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.642 |
3.493 |
3.493 |
4.664 |
90.0 |
90.0 |
120.0 |
DFT |
24.661 |
3.495 |
3.495 |
4.662 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.6 |
53.5 |
17.3 |
0.0 |
0.0 |
0.0 |
53.5 |
53.5 |
17.3 |
0.0 |
0.0 |
0.0 |
17.3 |
17.3 |
82.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.637 |
6.579 |
6.579 |
4.537 |
90.0 |
90.0 |
90.0 |
DFT |
19.678 |
6.583 |
6.583 |
4.541 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.2 |
13.9 |
7.4 |
0.0 |
0.0 |
-13.7 |
13.9 |
32.2 |
7.4 |
0.0 |
0.0 |
13.7 |
7.4 |
7.4 |
60.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.2 |
0.0 |
-13.7 |
13.7 |
0.0 |
0.0 |
0.0 |
16.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.353 |
4.867 |
4.867 |
9.912 |
90.0 |
90.0 |
90.0 |
DFT |
29.336 |
4.855 |
4.855 |
9.957 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.2 |
35.2 |
46.2 |
0.0 |
0.0 |
0.0 |
35.2 |
53.2 |
46.2 |
0.0 |
0.0 |
0.0 |
46.2 |
46.2 |
70.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.59 |
3.613 |
3.613 |
3.613 |
90.0 |
90.0 |
90.0 |
DFT |
23.692 |
3.619 |
3.619 |
3.619 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.2 |
36.7 |
36.7 |
0.0 |
0.0 |
0.0 |
36.7 |
28.2 |
36.7 |
0.0 |
0.0 |
0.0 |
36.7 |
36.7 |
28.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.04 |
4.312 |
4.312 |
4.312 |
90.0 |
90.0 |
90.0 |
DFT |
19.951 |
4.305 |
4.305 |
4.305 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.9 |
15.9 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
28.9 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
15.9 |
28.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.185 |
4.64 |
3.383 |
8.096 |
90.0 |
90.0 |
90.0 |
DFT |
21.894 |
3.985 |
3.985 |
8.273 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.1 |
-1.6 |
0.6 |
0.0 |
0.0 |
0.0 |
-1.6 |
73.7 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.6 |
-3.9 |
55.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.286 |
4.869 |
4.869 |
19.765 |
90.0 |
90.0 |
90.0 |
DFT |
29.315 |
4.857 |
4.857 |
19.882 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
37.2 |
38.9 |
0.0 |
0.0 |
0.0 |
37.2 |
53.1 |
38.9 |
0.0 |
0.0 |
0.0 |
38.9 |
38.9 |
66.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.301 |
5.793 |
5.793 |
5.793 |
90.0 |
90.0 |
90.0 |
DFT |
24.389 |
5.8 |
5.8 |
5.8 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.2 |
32.5 |
32.5 |
0.0 |
0.0 |
0.0 |
32.5 |
46.2 |
32.5 |
0.0 |
0.0 |
0.0 |
32.5 |
32.5 |
46.2 |
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 |
7.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.427 |
7.507 |
7.507 |
4.335 |
90.0 |
90.0 |
90.0 |
DFT |
24.47 |
7.498 |
7.498 |
4.353 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.0 |
14.2 |
13.8 |
0.0 |
0.0 |
0.0 |
14.2 |
56.0 |
13.8 |
0.0 |
0.0 |
0.0 |
13.8 |
13.8 |
38.4 |
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 |
29.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.196 |
6.182 |
6.182 |
4.881 |
90.0 |
90.0 |
120.0 |
DFT |
20.019 |
6.151 |
6.151 |
4.887 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.3 |
7.3 |
15.1 |
0.0 |
0.0 |
0.0 |
7.3 |
33.3 |
15.1 |
0.0 |
0.0 |
0.0 |
15.1 |
15.1 |
82.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.367 |
3.318 |
13.818 |
11.135 |
90.0 |
90.0 |
90.0 |
DFT |
28.889 |
3.471 |
15.001 |
9.987 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.8 |
19.3 |
22.9 |
0.0 |
0.0 |
0.0 |
19.3 |
61.2 |
46.2 |
0.0 |
0.0 |
0.0 |
22.9 |
46.2 |
50.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-7378.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.3 |
0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.5 |
-1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.783 |
4.446 |
4.446 |
8.737 |
90.0 |
90.0 |
90.0 |
DFT |
29.045 |
4.438 |
4.438 |
8.847 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
121813.5 |
-1155.4 |
70893.3 |
0.0 |
-22006.1 |
0.0 |
-1155.4 |
-119340.0 |
-70855.7 |
0.0 |
22013.8 |
0.0 |
70893.3 |
-70855.7 |
20.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-46485.9 |
0.0 |
0.0 |
-22006.1 |
22013.8 |
0.0 |
0.0 |
-46485.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.113 |
6.972 |
6.972 |
5.533 |
90.0 |
90.0 |
120.0 |
DFT |
29.06 |
6.946 |
6.946 |
5.564 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.2 |
45.2 |
48.1 |
0.0 |
0.0 |
0.0 |
45.2 |
50.2 |
48.1 |
0.0 |
0.0 |
0.0 |
48.1 |
48.1 |
78.7 |
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 |
2.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.175 |
6.594 |
7.253 |
12.031 |
90.0 |
90.0 |
122.95 |
DFT |
29.15 |
6.896 |
6.896 |
11.324 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.7 |
33.3 |
27.0 |
0.0 |
0.0 |
3.8 |
33.3 |
65.1 |
24.2 |
0.0 |
0.0 |
11.3 |
27.0 |
24.2 |
48.8 |
0.0 |
0.0 |
1.0 |
0.0 |
0.0 |
0.0 |
3.9 |
-2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.7 |
6.5 |
0.0 |
3.8 |
11.3 |
1.0 |
0.0 |
0.0 |
8.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.217 |
8.08 |
8.08 |
3.377 |
90.0 |
90.0 |
120.0 |
DFT |
21.677 |
8.157 |
8.157 |
3.386 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.8 |
2.9 |
7.4 |
0.0 |
0.0 |
0.0 |
2.9 |
53.8 |
7.4 |
0.0 |
0.0 |
0.0 |
7.4 |
7.4 |
85.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.85 |
7.832 |
7.832 |
5.03 |
90.0 |
90.0 |
90.0 |
DFT |
29.952 |
8.207 |
8.207 |
4.447 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.5 |
38.4 |
30.2 |
0.0 |
0.0 |
4.5 |
38.4 |
68.5 |
30.2 |
0.0 |
0.0 |
-4.5 |
30.2 |
30.2 |
35.0 |
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 |
4.5 |
-4.5 |
0.0 |
0.0 |
0.0 |
2.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.794 |
5.752 |
5.752 |
9.127 |
90.0 |
90.0 |
120.0 |
DFT |
21.817 |
5.758 |
5.758 |
9.119 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-2555.1 |
-2547.0 |
83799.6 |
70121.5 |
-70121.5 |
1295.3 |
-2547.0 |
-2559.3 |
83799.6 |
70121.5 |
-70121.5 |
1295.4 |
83799.6 |
83799.6 |
111994.9 |
55962.3 |
-55962.3 |
-13675.2 |
70121.5 |
70121.5 |
55962.3 |
9.0 |
0.0 |
0.0 |
-70121.5 |
-70121.5 |
-55962.3 |
0.0 |
9.0 |
0.0 |
1295.3 |
1295.4 |
-13675.2 |
0.0 |
0.0 |
-4.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.64 |
5.832 |
5.832 |
8.445 |
90.0 |
90.0 |
120.0 |
DFT |
27.85 |
5.919 |
5.919 |
8.262 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.9 |
34.6 |
30.2 |
0.0 |
0.0 |
0.0 |
34.6 |
50.9 |
30.2 |
0.0 |
0.0 |
0.0 |
30.2 |
30.2 |
36.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.592 |
7.794 |
7.794 |
7.794 |
90.0 |
90.0 |
90.0 |
DFT |
29.551 |
7.79 |
7.79 |
7.79 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.7 |
47.9 |
47.9 |
0.0 |
0.0 |
0.0 |
47.9 |
42.7 |
47.9 |
0.0 |
0.0 |
0.0 |
47.9 |
47.9 |
42.7 |
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 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.388 |
5.34 |
5.34 |
6.654 |
90.0 |
90.0 |
120.0 |
DFT |
27.462 |
5.153 |
5.153 |
7.165 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.0 |
55.2 |
55.5 |
0.0 |
0.0 |
0.0 |
55.2 |
75.0 |
55.5 |
0.0 |
0.0 |
0.0 |
55.5 |
55.5 |
124.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.198 |
4.888 |
4.888 |
4.888 |
90.0 |
90.0 |
90.0 |
DFT |
29.205 |
4.888 |
4.888 |
4.888 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.4 |
29.1 |
29.1 |
0.0 |
0.0 |
0.0 |
29.1 |
42.4 |
29.1 |
0.0 |
0.0 |
0.0 |
29.1 |
29.1 |
42.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.313 |
3.477 |
3.477 |
9.286 |
90.0 |
90.0 |
120.0 |
DFT |
24.543 |
3.475 |
3.475 |
9.385 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.3 |
35.5 |
7.5 |
0.0 |
0.0 |
0.0 |
35.5 |
64.3 |
7.5 |
0.0 |
0.0 |
0.0 |
7.5 |
7.5 |
68.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.18 |
4.77 |
4.77 |
6.745 |
90.0 |
90.0 |
90.0 |
DFT |
19.164 |
4.763 |
4.763 |
6.757 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.8 |
-7.1 |
25.9 |
0.0 |
0.0 |
0.0 |
-7.1 |
72.8 |
25.9 |
0.0 |
0.0 |
0.0 |
25.9 |
25.9 |
39.7 |
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 |
6.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.509 |
7.513 |
7.513 |
4.519 |
90.0 |
90.0 |
90.0 |
DFT |
25.532 |
7.527 |
7.527 |
4.506 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.7 |
46.4 |
50.7 |
0.0 |
0.0 |
0.0 |
46.4 |
63.8 |
50.7 |
0.0 |
0.0 |
0.0 |
50.7 |
50.7 |
76.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.852 |
6.207 |
6.481 |
8.827 |
90.0 |
90.0 |
102.84 |
DFT |
33.573 |
6.577 |
6.577 |
10.756 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
33.9 |
34.2 |
0.0 |
0.0 |
-7.5 |
33.9 |
47.6 |
28.1 |
0.0 |
0.0 |
4.1 |
34.2 |
28.1 |
53.2 |
0.0 |
0.0 |
5.1 |
0.0 |
0.0 |
0.0 |
10.2 |
-3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.3 |
8.2 |
0.0 |
-7.5 |
4.1 |
5.1 |
0.0 |
0.0 |
12.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.59 |
5.171 |
5.171 |
8.391 |
90.0 |
90.0 |
120.0 |
DFT |
21.359 |
5.154 |
5.154 |
8.357 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.9 |
17.0 |
12.3 |
0.0 |
0.0 |
0.0 |
17.0 |
55.9 |
12.3 |
0.0 |
0.0 |
0.0 |
12.3 |
12.3 |
55.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
197491.1 |
-57010.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-57010.7 |
228046.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.974 |
7.557 |
7.557 |
7.557 |
90.0 |
90.0 |
90.0 |
DFT |
27.059 |
7.565 |
7.565 |
7.565 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.5 |
41.0 |
41.0 |
-14873.4 |
8558.5 |
-35022.9 |
41.0 |
15.5 |
41.0 |
-42684.8 |
-7327.4 |
-11811.0 |
41.0 |
41.0 |
15.5 |
-34296.5 |
-18038.8 |
-10696.9 |
-14873.4 |
-42684.8 |
-34296.5 |
16400.1 |
-3334.1 |
-3646.2 |
8558.5 |
-7327.4 |
-18038.8 |
-3334.1 |
13522.0 |
-5493.6 |
-35022.9 |
-11811.0 |
-10696.9 |
-3646.2 |
-5493.6 |
-6381.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.383 |
6.206 |
6.206 |
9.777 |
90.0 |
90.0 |
120.0 |
DFT |
20.125 |
6.187 |
6.187 |
9.712 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.3 |
7.1 |
12.4 |
0.0 |
0.0 |
0.0 |
7.1 |
38.3 |
12.4 |
0.0 |
0.0 |
0.0 |
12.4 |
12.4 |
66.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.818 |
4.544 |
4.544 |
15.358 |
90.0 |
90.0 |
90.0 |
DFT |
19.834 |
4.597 |
4.597 |
15.018 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.7 |
-3.9 |
26.4 |
0.0 |
0.0 |
0.0 |
-3.9 |
63.7 |
26.4 |
0.0 |
0.0 |
0.0 |
26.4 |
26.4 |
49.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.692 |
3.398 |
3.398 |
4.105 |
90.0 |
90.0 |
90.0 |
DFT |
24.149 |
3.372 |
3.372 |
4.248 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.7 |
10.8 |
26.9 |
0.0 |
0.0 |
0.0 |
10.8 |
102.7 |
26.9 |
0.0 |
0.0 |
0.0 |
26.9 |
26.9 |
41.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.18 |
6.745 |
6.745 |
6.745 |
90.0 |
90.0 |
90.0 |
DFT |
19.191 |
6.746 |
6.746 |
6.746 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.7 |
25.9 |
25.9 |
0.0 |
0.0 |
0.0 |
25.9 |
39.7 |
25.9 |
0.0 |
0.0 |
0.0 |
25.9 |
25.9 |
39.7 |
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 |