gtinv-556 (Li-Cu-2022-06-17)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.6667 |
-0.0668 |
icsd-246555-10-[Co2Nd] |
1.0 |
0.0 |
Cu |
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-58745-01-[Fe6Ge6Mg] |
-3.27257 |
-3.2692 |
icsd-97006-10-[InMg2] |
-3.25741 |
-3.25806 |
icsd-105521-10-[Al5W] |
-3.20322 |
-3.20292 |
icsd-107998-10-[MoNi4] |
-3.14528 |
-3.1442 |
icsd-150584-10-[Fe13Ge3] |
-3.14134 |
-3.1372 |
icsd-105191-01-[Al3Ti] |
-3.05727 |
-3.05585 |
icsd-420250-01-[LiPd2Tl] |
-3.05629 |
-3.05544 |
icsd-640726-10-[CuSmP2] |
-3.05485 |
-3.05455 |
icsd-416747-01-[Al3Zr] |
-3.05475 |
-3.05433 |
icsd-643301-01-[Au3Cd] |
-3.05396 |
-3.05383 |
icsd-99787-10-[Fe3Pt] |
-3.05186 |
-3.05167 |
icsd-609153-01-[AlPt3] |
-3.05158 |
-3.05151 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.05097 |
-3.05081 |
icsd-648572-01-[CuInPt2] |
-3.05089 |
-3.05078 |
icsd-69199-01-[U3Si] |
-3.05087 |
-3.05082 |
icsd-649037-01-[Ni3Ti] |
-3.04928 |
-3.04979 |
icsd-104506-01-[Ni3Sn] |
-3.04582 |
-3.04553 |
icsd-260285-01-[UCl3] |
-3.04527 |
-3.04502 |
icsd-42773-10-[IrGe4] |
-3.03332 |
-3.02962 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.03278 |
-3.03287 |
icsd-189695-01-[CuHg2Ti] |
-3.03238 |
-3.03252 |
icsd-648748-10-[Pd4Se] |
-2.93461 |
-2.93442 |
icsd-155842-10-[Co5Fe11] |
-2.93246 |
-2.93235 |
icsd-246555-10-[Co2Nd] |
-2.92514 |
-2.92518 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.9145 |
-2.91408 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.874 |
-2.87396 |
icsd-58471-01-[CuZr2] |
-2.87397 |
-2.87393 |
icsd-58607-10-[Au2Ti] |
-2.87396 |
-2.87391 |
icsd-611176-01-[Fe2P] |
-2.86805 |
-2.869 |
icsd-69557-10-[CdI2(hP9)] |
-2.86675 |
-2.86636 |
icsd-16504-01-[CrSi2] |
-2.8526 |
-2.85322 |
icsd-105948-01-[InNi2] |
-2.84985 |
-2.85005 |
icsd-161133-10-[Fe2Si(HT)] |
-2.84975 |
-2.84996 |
icsd-105726-01-[Pd5Ti3] |
-2.79618 |
-2.79614 |
icsd-635642-01-[Hg5Mn2] |
-2.79493 |
-2.79282 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.78182 |
-2.78164 |
icsd-409859-10-[La2Sb] |
-2.77691 |
-2.77672 |
icsd-659829-01-[Al2Li3] |
-2.77479 |
-2.77619 |
icsd-167735-10-[Ru2B3] |
-2.76718 |
-2.76558 |
icsd-103995-01-[Ga3Ti2] |
-2.76397 |
-2.7642 |
icsd-629380-10-[Al3Os2] |
-2.75033 |
-2.74985 |
icsd-655706-10-[Cu2Te(HT)] |
-2.72709 |
-2.72614 |
icsd-5258-01-[FeSi2] |
-2.718 |
-2.7176 |
icsd-59586-01-[Pd5Th3] |
-2.71738 |
-2.71665 |
icsd-635208-10-[CoGa3] |
-2.70424 |
-2.705 |
icsd-30446-01-[Fe2B] |
-2.69512 |
-2.69525 |
icsd-629406-10-[Cu4Ti3] |
-2.68679 |
-2.68777 |
icsd-106786-10-[Hg2Pt] |
-2.6691 |
-2.66835 |
icsd-169457-10-[ZrH2] |
-2.66639 |
-2.66592 |
icsd-639879-10-[In5In4] |
-2.65223 |
-2.65206 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.61715 |
-2.61669 |
icsd-239-10-[Cu3Se2] |
-2.61114 |
-2.61095 |
icsd-639227-10-[Si2U3] |
-2.6057 |
-2.60626 |
icsd-240119-01-[AlLi] |
-2.59179 |
-2.59206 |
icsd-103775-01-[NaTl] |
-2.59156 |
-2.59178 |
icsd-611457-01-[NbAs] |
-2.58915 |
-2.58952 |
icsd-105636-01-[PbU] |
-2.58914 |
-2.58951 |
icsd-106325-01-[BiIn] |
-2.56414 |
-2.56399 |
icsd-108707-01-[HgMn] |
-2.56398 |
-2.56394 |
icsd-59508-01-[AuCu] |
-2.56386 |
-2.56353 |
icsd-633467-01-[FeSe(tP2)] |
-2.56385 |
-2.56354 |
icsd-42428-01-[Fe3Pt] |
-2.56379 |
-2.56386 |
icsd-639148-10-[NiHg4] |
-2.55973 |
-2.55973 |
icsd-108762-10-[Hg4Pt] |
-2.55973 |
-2.55973 |
icsd-424636-10-[MnGa4] |
-2.55973 |
-2.55973 |
icsd-52294-01-[GeTe(supercell)] |
-2.55772 |
-2.55754 |
icsd-639037-01-[HgIn] |
-2.55772 |
-2.55754 |
icsd-659856-01-[LiPt] |
-2.55772 |
-2.5566 |
icsd-659806-01-[GeTe(subcell)] |
-2.55771 |
-2.55753 |
icsd-644708-01-[WC] |
-2.5577 |
-2.55655 |
icsd-611618-01-[TiAs] |
-2.55686 |
-2.55665 |
icsd-618702-01-[ScTe] |
-2.55684 |
-2.5566 |
icsd-168897-01-[LaI] |
-2.55554 |
-2.5553 |
icsd-626692-01-[Nickeline-NiAs] |
-2.55553 |
-2.5553 |
icsd-100654-01-[BiSe] |
-2.54621 |
-2.54686 |
icsd-102712-01-[CoU] |
-2.538 |
-2.53875 |
icsd-618295-01-[MoC1-x] |
-2.53765 |
-2.53816 |
icsd-650527-01-[CsCl] |
-2.53273 |
-2.5322 |
icsd-73839-10-[Ni3S2] |
-2.50633 |
-2.50179 |
icsd-262070-01-[AlLi(hP8)] |
-2.50614 |
-2.50613 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.49744 |
-2.4978 |
icsd-16606-01-[Nb3Te4] |
-2.49633 |
-2.49994 |
icsd-185626-10-[Al3Ni2] |
-2.48359 |
-2.48209 |
icsd-639879-01-[In5In4] |
-2.47738 |
-2.47627 |
icsd-638227-10-[Fluorite-CaF2] |
-2.473 |
-2.47315 |
icsd-248490-10-[Pt2Si] |
-2.47231 |
-2.47254 |
icsd-16606-10-[Nb3Te4] |
-2.43667 |
-2.43746 |
icsd-629406-01-[Cu4Ti3] |
-2.4185 |
-2.41728 |
icsd-659829-10-[Al2Li3] |
-2.39343 |
-2.38877 |
icsd-55492-01-[BaPt] |
-2.37619 |
-2.37433 |
icsd-103995-10-[Ga3Ti2] |
-2.3687 |
-2.36873 |
icsd-629380-01-[Al3Os2] |
-2.35235 |
-2.35313 |
icsd-639227-01-[Si2U3] |
-2.342 |
-2.33939 |
icsd-59586-10-[Pd5Th3] |
-2.32503 |
-2.32515 |
icsd-105726-10-[Pd5Ti3] |
-2.30651 |
-2.30639 |
icsd-185626-01-[Al3Ni2] |
-2.30488 |
-2.30435 |
icsd-30446-10-[Fe2B] |
-2.26325 |
-2.26258 |
icsd-611176-10-[Fe2P] |
-2.24074 |
-2.23913 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.2405 |
-2.24061 |
icsd-58471-10-[CuZr2] |
-2.24015 |
-2.2404 |
icsd-58607-01-[Au2Ti] |
-2.24011 |
-2.24043 |
icsd-239-01-[Cu3Se2] |
-2.22441 |
-2.22484 |
icsd-42472-01-[CoO] |
-2.22406 |
-2.225 |
icsd-181788-01-[NaCl] |
-2.22398 |
-2.22491 |
icsd-5258-10-[FeSi2] |
-2.21058 |
-2.2109 |
icsd-69557-01-[CdI2(hP9)] |
-2.20864 |
-2.2086 |
icsd-16504-10-[CrSi2] |
-2.20851 |
-2.2077 |
icsd-105948-10-[InNi2] |
-2.19472 |
-2.19479 |
icsd-161133-01-[Fe2Si(HT)] |
-2.19429 |
-2.19455 |
icsd-155842-01-[Co5Fe11] |
-2.17179 |
-2.17028 |
icsd-635642-10-[Hg5Mn2] |
-2.15452 |
-2.15222 |
icsd-655706-01-[Cu2Te(HT)] |
-2.15085 |
-2.14998 |
icsd-106786-01-[Hg2Pt] |
-2.14988 |
-2.15251 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.14634 |
-2.14752 |
icsd-409859-01-[La2Sb] |
-2.14412 |
-2.14394 |
icsd-161109-01-[CoSn] |
-2.11845 |
-2.1186 |
icsd-73839-01-[Ni3S2] |
-2.08748 |
-2.08943 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.07694 |
-2.07666 |
icsd-189695-10-[CuHg2Ti] |
-2.07586 |
-2.07266 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.07585 |
-2.07266 |
icsd-260285-10-[UCl3] |
-2.0703 |
-2.06892 |
icsd-420250-10-[LiPd2Tl] |
-2.07013 |
-2.07159 |
icsd-105191-10-[Al3Ti] |
-2.07001 |
-2.07156 |
icsd-104506-10-[Ni3Sn] |
-2.06998 |
-2.06855 |
icsd-649037-10-[Ni3Ti] |
-2.06484 |
-2.06305 |
icsd-643301-10-[Au3Cd] |
-2.06368 |
-2.06472 |
icsd-416747-10-[Al3Zr] |
-2.06365 |
-2.06471 |
icsd-640726-01-[CuSmP2] |
-2.06355 |
-2.06465 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.05731 |
-2.05713 |
icsd-99787-01-[Fe3Pt] |
-2.05731 |
-2.05712 |
icsd-648572-10-[CuInPt2] |
-2.05728 |
-2.05711 |
icsd-609153-10-[AlPt3] |
-2.05722 |
-2.0571 |
icsd-69199-10-[U3Si] |
-2.05655 |
-2.05656 |
icsd-248490-01-[Pt2Si] |
-2.04881 |
-2.0488 |
icsd-169457-01-[ZrH2] |
-2.04874 |
-2.04868 |
icsd-638227-01-[Fluorite-CaF2] |
-2.04871 |
-2.04861 |
icsd-635208-01-[CoGa3] |
-2.03763 |
-2.03544 |
icsd-246555-01-[Co2Nd] |
-2.03689 |
-2.03665 |
icsd-107998-01-[MoNi4] |
-1.97893 |
-1.97849 |
icsd-648748-01-[Pd4Se] |
-1.95662 |
-1.95484 |
icsd-150584-01-[Fe13Ge3] |
-1.95092 |
-1.9469 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.95018 |
-1.95093 |
icsd-167735-01-[Ru2B3] |
-1.94869 |
-1.94961 |
icsd-42773-01-[IrGe4] |
-1.92505 |
-1.92836 |
icsd-105521-01-[Al5W] |
-1.90314 |
-1.9035 |
icsd-424636-01-[MnGa4] |
-1.85216 |
-1.85205 |
icsd-108762-01-[Hg4Pt] |
-1.85216 |
-1.85205 |
icsd-639148-01-[NiHg4] |
-1.85216 |
-1.85205 |
icsd-97006-01-[InMg2] |
-1.80137 |
-1.80172 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.60752 |
-1.61467 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.347 |
5.977 |
5.977 |
5.977 |
90.0 |
90.0 |
90.0 |
DFT |
12.806 |
5.895 |
5.895 |
5.895 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.6 |
35.7 |
35.7 |
0.0 |
0.0 |
0.0 |
35.7 |
39.6 |
35.7 |
0.0 |
0.0 |
0.0 |
35.7 |
35.7 |
39.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.965 |
4.427 |
4.427 |
5.291 |
90.0 |
90.0 |
120.0 |
DFT |
14.587 |
4.383 |
4.383 |
5.261 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.9 |
39.0 |
16.9 |
0.0 |
0.0 |
0.0 |
39.0 |
70.9 |
16.9 |
0.0 |
0.0 |
0.0 |
16.9 |
16.9 |
64.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.859 |
2.616 |
2.616 |
4.341 |
90.0 |
90.0 |
120.0 |
DFT |
12.677 |
2.605 |
2.605 |
4.314 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.1 |
59.9 |
24.2 |
0.0 |
0.0 |
0.0 |
59.9 |
102.1 |
24.2 |
0.0 |
0.0 |
0.0 |
24.2 |
24.2 |
115.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.618 |
6.127 |
6.127 |
4.16 |
90.0 |
90.0 |
90.0 |
DFT |
15.769 |
6.271 |
6.271 |
4.01 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.8 |
21.5 |
27.1 |
0.0 |
0.0 |
-13.4 |
21.5 |
41.8 |
27.1 |
0.0 |
0.0 |
13.4 |
27.1 |
27.1 |
44.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
-13.4 |
13.4 |
0.0 |
0.0 |
0.0 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.122 |
3.655 |
3.655 |
7.26 |
90.0 |
90.0 |
90.0 |
DFT |
11.946 |
3.632 |
3.632 |
7.246 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
121.1 |
71.3 |
78.7 |
0.0 |
0.0 |
0.0 |
71.3 |
121.1 |
78.7 |
0.0 |
0.0 |
0.0 |
78.7 |
78.7 |
117.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.972 |
2.96 |
2.96 |
2.96 |
90.0 |
90.0 |
90.0 |
DFT |
12.605 |
2.932 |
2.932 |
2.932 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.3 |
48.0 |
48.0 |
0.0 |
0.0 |
0.0 |
48.0 |
39.3 |
48.0 |
0.0 |
0.0 |
0.0 |
48.0 |
48.0 |
39.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.527 |
3.96 |
3.96 |
3.96 |
90.0 |
90.0 |
90.0 |
DFT |
15.252 |
3.937 |
3.937 |
3.937 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.0 |
23.0 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
29.0 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
23.0 |
29.0 |
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 |
20.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.017 |
3.689 |
3.689 |
7.062 |
90.0 |
90.0 |
90.0 |
DFT |
15.411 |
3.654 |
3.654 |
6.925 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.3 |
34.0 |
14.8 |
0.0 |
0.0 |
0.0 |
34.0 |
28.3 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
14.8 |
45.9 |
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 |
30.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.159 |
3.655 |
3.655 |
14.561 |
90.0 |
90.0 |
90.0 |
DFT |
11.903 |
3.617 |
3.617 |
14.558 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.5 |
73.4 |
78.8 |
0.0 |
0.0 |
0.0 |
73.4 |
116.5 |
78.8 |
0.0 |
0.0 |
0.0 |
78.8 |
78.8 |
118.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.335 |
4.743 |
4.743 |
4.743 |
90.0 |
90.0 |
90.0 |
DFT |
12.907 |
4.691 |
4.691 |
4.691 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-44.6 |
91.4 |
91.4 |
0.0 |
0.0 |
0.0 |
91.4 |
-44.6 |
91.4 |
0.0 |
0.0 |
0.0 |
91.4 |
91.4 |
-44.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-657.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-657.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-657.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.671 |
7.392 |
7.392 |
2.685 |
90.0 |
90.0 |
90.0 |
DFT |
14.286 |
7.349 |
7.349 |
2.645 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.4 |
48.0 |
27.0 |
0.0 |
0.0 |
0.0 |
48.0 |
50.4 |
27.0 |
0.0 |
0.0 |
0.0 |
27.0 |
27.0 |
52.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.483 |
5.636 |
5.636 |
4.503 |
90.0 |
90.0 |
120.0 |
DFT |
15.161 |
5.569 |
5.569 |
4.515 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.3 |
25.7 |
21.8 |
0.0 |
0.0 |
0.0 |
25.7 |
42.3 |
21.8 |
0.0 |
0.0 |
0.0 |
21.8 |
21.8 |
73.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.619 |
2.531 |
12.373 |
7.253 |
90.0 |
90.0 |
90.0 |
DFT |
12.308 |
2.512 |
12.34 |
7.149 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
152.1 |
40.2 |
34.0 |
0.0 |
0.0 |
0.0 |
40.2 |
118.0 |
53.6 |
0.0 |
0.0 |
0.0 |
34.0 |
53.6 |
113.6 |
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 |
14.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.151 |
3.615 |
3.615 |
6.497 |
90.0 |
90.0 |
90.0 |
DFT |
13.259 |
3.56 |
3.56 |
6.278 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.2 |
49.7 |
22.9 |
0.0 |
0.0 |
0.0 |
49.7 |
55.2 |
22.9 |
0.0 |
0.0 |
0.0 |
22.9 |
22.9 |
68.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.233 |
5.153 |
5.153 |
4.256 |
90.0 |
90.0 |
120.0 |
DFT |
11.918 |
5.102 |
5.102 |
4.229 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
137.7 |
75.3 |
50.6 |
0.0 |
0.0 |
0.0 |
75.3 |
137.7 |
50.6 |
0.0 |
0.0 |
0.0 |
50.6 |
50.6 |
180.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.208 |
5.16 |
5.16 |
8.471 |
90.0 |
90.0 |
120.0 |
DFT |
11.898 |
5.11 |
5.11 |
8.419 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
139.0 |
75.1 |
50.2 |
0.0 |
0.0 |
0.0 |
75.1 |
139.0 |
50.2 |
0.0 |
0.0 |
0.0 |
50.2 |
50.2 |
169.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.317 |
7.616 |
7.616 |
2.565 |
90.0 |
90.0 |
120.0 |
DFT |
14.149 |
7.539 |
7.539 |
2.587 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.6 |
41.1 |
30.0 |
0.0 |
0.0 |
0.0 |
41.1 |
84.6 |
30.0 |
0.0 |
0.0 |
0.0 |
30.0 |
30.0 |
93.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.133 |
5.746 |
5.746 |
3.674 |
90.0 |
90.0 |
90.0 |
DFT |
11.882 |
5.696 |
5.696 |
3.663 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
145.6 |
73.2 |
84.0 |
0.0 |
0.0 |
-22.7 |
73.2 |
145.6 |
84.0 |
0.0 |
0.0 |
22.7 |
84.0 |
84.0 |
134.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.8 |
0.0 |
-22.7 |
22.7 |
0.0 |
0.0 |
0.0 |
50.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.101 |
4.69 |
4.69 |
8.883 |
90.0 |
90.0 |
120.0 |
DFT |
13.683 |
5.025 |
5.025 |
7.509 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.6 |
37.7 |
14.9 |
0.0 |
0.0 |
0.0 |
37.7 |
55.6 |
14.9 |
0.0 |
0.0 |
0.0 |
14.9 |
14.9 |
87.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.536 |
4.481 |
4.481 |
6.487 |
90.0 |
90.0 |
120.0 |
DFT |
12.169 |
4.443 |
4.443 |
6.407 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.8 |
48.6 |
25.7 |
0.0 |
0.0 |
0.0 |
48.6 |
125.8 |
25.7 |
0.0 |
0.0 |
0.0 |
25.7 |
25.7 |
155.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-55.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-55.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.259 |
5.81 |
5.81 |
5.81 |
90.0 |
90.0 |
90.0 |
DFT |
11.938 |
5.759 |
5.759 |
5.759 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.0 |
96.1 |
96.1 |
0.0 |
0.0 |
0.0 |
96.1 |
90.0 |
96.1 |
0.0 |
0.0 |
0.0 |
96.1 |
96.1 |
90.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
66.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
66.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
66.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.409 |
4.149 |
4.149 |
4.994 |
90.0 |
90.0 |
120.0 |
DFT |
12.037 |
4.108 |
4.108 |
4.942 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.5 |
58.7 |
32.0 |
0.0 |
0.0 |
0.0 |
58.7 |
123.5 |
32.0 |
0.0 |
0.0 |
0.0 |
32.0 |
32.0 |
169.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.173 |
3.652 |
3.652 |
3.652 |
90.0 |
90.0 |
90.0 |
DFT |
11.855 |
3.62 |
3.62 |
3.62 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
112.5 |
76.1 |
76.1 |
0.0 |
0.0 |
0.0 |
76.1 |
112.5 |
76.1 |
0.0 |
0.0 |
0.0 |
76.1 |
76.1 |
112.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.874 |
2.615 |
2.615 |
8.698 |
90.0 |
90.0 |
120.0 |
DFT |
12.662 |
2.606 |
2.606 |
8.61 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.4 |
62.0 |
22.6 |
0.0 |
0.0 |
0.0 |
62.0 |
99.4 |
22.6 |
0.0 |
0.0 |
0.0 |
22.6 |
22.6 |
115.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.305 |
4.424 |
4.424 |
6.256 |
90.0 |
90.0 |
90.0 |
DFT |
15.067 |
3.97 |
3.97 |
7.649 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.0 |
24.3 |
46.1 |
0.0 |
0.0 |
0.0 |
24.3 |
71.0 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
46.1 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.996 |
8.727 |
6.281 |
2.553 |
90.0 |
90.0 |
90.0 |
DFT |
12.276 |
6.827 |
6.827 |
2.633 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.0 |
30.2 |
22.6 |
0.0 |
0.0 |
0.0 |
30.2 |
112.4 |
34.9 |
0.0 |
0.0 |
0.0 |
22.6 |
34.9 |
122.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.9 |
4.901 |
4.901 |
8.018 |
90.0 |
90.0 |
120.0 |
DFT |
13.594 |
4.873 |
4.873 |
7.933 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
129.4 |
56.8 |
46.1 |
0.0 |
0.0 |
0.0 |
56.8 |
129.4 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
46.1 |
124.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.322 |
4.689 |
4.689 |
6.769 |
90.0 |
90.0 |
120.0 |
DFT |
14.141 |
4.666 |
4.666 |
6.75 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.2 |
29.0 |
9.6 |
0.0 |
0.0 |
0.0 |
29.0 |
62.2 |
9.6 |
0.0 |
0.0 |
0.0 |
9.6 |
9.6 |
73.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-38.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-38.4 |
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 |
13.109 |
5.941 |
5.941 |
5.941 |
90.0 |
90.0 |
90.0 |
DFT |
12.823 |
5.898 |
5.898 |
5.898 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.1 |
51.8 |
51.8 |
0.0 |
0.0 |
0.0 |
51.8 |
60.1 |
51.8 |
0.0 |
0.0 |
0.0 |
51.8 |
51.8 |
60.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.427 |
5.617 |
5.617 |
9.033 |
90.0 |
90.0 |
120.0 |
DFT |
15.152 |
5.566 |
5.566 |
9.037 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.5 |
26.5 |
18.5 |
0.0 |
0.0 |
0.0 |
26.5 |
42.5 |
18.5 |
0.0 |
0.0 |
0.0 |
18.5 |
18.5 |
63.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.169 |
4.561 |
4.561 |
11.666 |
90.0 |
90.0 |
90.0 |
DFT |
15.071 |
3.955 |
3.955 |
15.416 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.3 |
9.9 |
28.7 |
0.0 |
0.0 |
0.0 |
9.9 |
69.3 |
28.7 |
0.0 |
0.0 |
0.0 |
28.7 |
28.7 |
50.0 |
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 |
-1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.056 |
2.601 |
2.601 |
3.86 |
90.0 |
90.0 |
90.0 |
DFT |
12.677 |
2.577 |
2.577 |
3.818 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
98.4 |
24.3 |
40.6 |
0.0 |
0.0 |
0.0 |
24.3 |
98.4 |
40.6 |
0.0 |
0.0 |
0.0 |
40.6 |
40.6 |
55.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.305 |
6.256 |
6.256 |
6.256 |
90.0 |
90.0 |
90.0 |
DFT |
15.202 |
6.242 |
6.242 |
6.242 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
46.1 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
49.1 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
46.1 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |