gtinv-272 (Ge-In-2022-06-12)¶
Energy distribution

Convex hull (formation energy)

Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Ge |
1.0 |
0.0 |
In |
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-58745-10-[Fe6Ge6Mg] |
-3.29064 |
-3.28979 |
icsd-97006-01-[InMg2] |
-3.27104 |
-3.27243 |
icsd-42773-01-[IrGe4] |
-3.21365 |
-3.21561 |
icsd-107998-01-[MoNi4] |
-3.2119 |
-3.21252 |
icsd-105521-01-[Al5W] |
-3.20402 |
-3.20392 |
icsd-150584-01-[Fe13Ge3] |
-3.18352 |
-3.18266 |
icsd-648748-01-[Pd4Se] |
-3.17557 |
-3.176 |
icsd-167735-01-[Ru2B3] |
-3.16507 |
-3.16625 |
icsd-260285-10-[UCl3] |
-3.11865 |
-3.11898 |
icsd-104506-10-[Ni3Sn] |
-3.11843 |
-3.11918 |
icsd-649037-10-[Ni3Ti] |
-3.11687 |
-3.11645 |
icsd-640726-01-[CuSmP2] |
-3.10908 |
-3.10837 |
icsd-416747-10-[Al3Zr] |
-3.10881 |
-3.10841 |
icsd-643301-10-[Au3Cd] |
-3.10877 |
-3.10848 |
icsd-420250-10-[LiPd2Tl] |
-3.10849 |
-3.10844 |
icsd-105191-10-[Al3Ti] |
-3.10849 |
-3.10844 |
icsd-69199-10-[U3Si] |
-3.10669 |
-3.10749 |
icsd-99787-01-[Fe3Pt] |
-3.10661 |
-3.10662 |
icsd-181127-01-[Auricupride-AuCu3] |
-3.1066 |
-3.10661 |
icsd-648572-10-[CuInPt2] |
-3.1066 |
-3.10661 |
icsd-609153-10-[AlPt3] |
-3.10656 |
-3.10737 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-3.09869 |
-3.09766 |
icsd-189695-10-[CuHg2Ti] |
-3.09869 |
-3.09766 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.0749 |
-3.07488 |
icsd-409859-01-[La2Sb] |
-3.07192 |
-3.07189 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.05962 |
-3.06003 |
icsd-635642-10-[Hg5Mn2] |
-3.05884 |
-3.05911 |
icsd-58607-01-[Au2Ti] |
-3.05071 |
-3.05066 |
icsd-652553-01-[AlCr2-MoSi2] |
-3.05069 |
-3.05065 |
icsd-58471-10-[CuZr2] |
-3.05069 |
-3.05065 |
icsd-246555-01-[Co2Nd] |
-3.0446 |
-3.04449 |
icsd-155842-01-[Co5Fe11] |
-3.04123 |
-3.03959 |
icsd-239-01-[Cu3Se2] |
-3.03045 |
-3.03064 |
icsd-611176-10-[Fe2P] |
-3.02783 |
-3.02875 |
icsd-106786-01-[Hg2Pt] |
-3.02625 |
-3.026 |
icsd-30446-10-[Fe2B] |
-3.02551 |
-3.02412 |
icsd-655706-01-[Cu2Te(HT)] |
-3.02137 |
-3.02133 |
icsd-16504-10-[CrSi2] |
-3.01278 |
-3.01337 |
icsd-69557-01-[CdI2(hP9)] |
-3.01176 |
-3.01216 |
icsd-185626-01-[Al3Ni2] |
-2.99984 |
-2.99937 |
icsd-59586-10-[Pd5Th3] |
-2.99851 |
-2.99849 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.99701 |
-2.99654 |
icsd-5258-10-[FeSi2] |
-2.99475 |
-2.99481 |
icsd-105726-10-[Pd5Ti3] |
-2.99458 |
-2.99495 |
icsd-105948-10-[InNi2] |
-2.98963 |
-2.99001 |
icsd-161133-01-[Fe2Si(HT)] |
-2.98963 |
-2.99001 |
icsd-103995-10-[Ga3Ti2] |
-2.97133 |
-2.9714 |
icsd-629380-01-[Al3Os2] |
-2.96425 |
-2.96461 |
icsd-629406-01-[Cu4Ti3] |
-2.95266 |
-2.95309 |
icsd-248490-01-[Pt2Si] |
-2.94014 |
-2.94004 |
icsd-638227-01-[Fluorite-CaF2] |
-2.94014 |
-2.94065 |
icsd-169457-01-[ZrH2] |
-2.94013 |
-2.94011 |
icsd-659829-10-[Al2Li3] |
-2.93927 |
-2.93805 |
icsd-73839-01-[Ni3S2] |
-2.93144 |
-2.93202 |
icsd-16606-10-[Nb3Te4] |
-2.93098 |
-2.9305 |
icsd-635208-01-[CoGa3] |
-2.9251 |
-2.92504 |
icsd-639879-01-[In5In4] |
-2.91304 |
-2.9128 |
icsd-102712-01-[CoU] |
-2.86355 |
-2.86438 |
icsd-639227-01-[Si2U3] |
-2.8578 |
-2.85817 |
icsd-108707-01-[HgMn] |
-2.83531 |
-2.83554 |
icsd-59508-01-[AuCu] |
-2.8353 |
-2.83554 |
icsd-633467-01-[FeSe(tP2)] |
-2.83529 |
-2.83555 |
icsd-42428-01-[Fe3Pt] |
-2.8352 |
-2.83605 |
icsd-106325-01-[BiIn] |
-2.83517 |
-2.83603 |
icsd-611457-01-[NbAs] |
-2.8346 |
-2.83422 |
icsd-105636-01-[PbU] |
-2.83459 |
-2.83423 |
icsd-618295-01-[MoC1-x] |
-2.83388 |
-2.83334 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.82889 |
-2.82902 |
icsd-100654-01-[BiSe] |
-2.82724 |
-2.82729 |
icsd-181788-01-[NaCl] |
-2.82707 |
-2.82716 |
icsd-42472-01-[CoO] |
-2.82707 |
-2.82677 |
icsd-650527-01-[CsCl] |
-2.82308 |
-2.82148 |
icsd-52294-01-[GeTe(supercell)] |
-2.8206 |
-2.82138 |
icsd-639037-01-[HgIn] |
-2.82058 |
-2.82138 |
icsd-659806-01-[GeTe(subcell)] |
-2.82058 |
-2.82138 |
icsd-103775-01-[NaTl] |
-2.81915 |
-2.81921 |
icsd-240119-01-[AlLi] |
-2.81914 |
-2.81992 |
icsd-639879-10-[In5In4] |
-2.8118 |
-2.81158 |
icsd-611618-01-[TiAs] |
-2.81159 |
-2.81208 |
icsd-618702-01-[ScTe] |
-2.81158 |
-2.81209 |
icsd-639148-01-[NiHg4] |
-2.81064 |
-2.81159 |
icsd-108762-01-[Hg4Pt] |
-2.81064 |
-2.81159 |
icsd-424636-01-[MnGa4] |
-2.81064 |
-2.81159 |
icsd-626692-01-[Nickeline-NiAs] |
-2.80195 |
-2.80272 |
icsd-168897-01-[LaI] |
-2.80194 |
-2.80271 |
icsd-659856-01-[LiPt] |
-2.80186 |
-2.8024 |
icsd-644708-01-[WC] |
-2.80186 |
-2.80238 |
icsd-629406-10-[Cu4Ti3] |
-2.79389 |
-2.79308 |
icsd-161109-01-[CoSn] |
-2.79143 |
-2.79084 |
icsd-55492-01-[BaPt] |
-2.78881 |
-2.78861 |
icsd-16606-01-[Nb3Te4] |
-2.78695 |
-2.787 |
icsd-185626-10-[Al3Ni2] |
-2.76906 |
-2.76913 |
icsd-639227-10-[Si2U3] |
-2.75696 |
-2.75661 |
icsd-239-10-[Cu3Se2] |
-2.74491 |
-2.7445 |
icsd-629380-10-[Al3Os2] |
-2.73718 |
-2.73742 |
icsd-103995-01-[Ga3Ti2] |
-2.73673 |
-2.73686 |
icsd-659829-01-[Al2Li3] |
-2.72264 |
-2.7226 |
icsd-262070-01-[AlLi(hP8)] |
-2.7208 |
-2.7206 |
icsd-105726-01-[Pd5Ti3] |
-2.71417 |
-2.71409 |
icsd-30446-01-[Fe2B] |
-2.70277 |
-2.70313 |
icsd-638227-10-[Fluorite-CaF2] |
-2.69981 |
-2.69985 |
icsd-248490-10-[Pt2Si] |
-2.69981 |
-2.70001 |
icsd-169457-10-[ZrH2] |
-2.69975 |
-2.69995 |
icsd-59586-01-[Pd5Th3] |
-2.69702 |
-2.69725 |
icsd-73839-10-[Ni3S2] |
-2.68978 |
-2.68995 |
icsd-611176-01-[Fe2P] |
-2.67741 |
-2.67622 |
icsd-58471-01-[CuZr2] |
-2.67366 |
-2.67372 |
icsd-58607-10-[Au2Ti] |
-2.67366 |
-2.67312 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.67364 |
-2.67311 |
icsd-409859-10-[La2Sb] |
-2.66587 |
-2.66612 |
icsd-161133-10-[Fe2Si(HT)] |
-2.66395 |
-2.66421 |
icsd-105948-01-[InNi2] |
-2.66395 |
-2.66421 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.66338 |
-2.66236 |
icsd-5258-01-[FeSi2] |
-2.65878 |
-2.65963 |
icsd-69557-10-[CdI2(hP9)] |
-2.65826 |
-2.65599 |
icsd-16504-01-[CrSi2] |
-2.65032 |
-2.64997 |
icsd-155842-10-[Co5Fe11] |
-2.63426 |
-2.63167 |
icsd-655706-10-[Cu2Te(HT)] |
-2.62762 |
-2.62828 |
icsd-106786-10-[Hg2Pt] |
-2.61904 |
-2.61809 |
icsd-635642-01-[Hg5Mn2] |
-2.6001 |
-2.60208 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.59157 |
-2.59163 |
icsd-643301-01-[Au3Cd] |
-2.57024 |
-2.56885 |
icsd-640726-10-[CuSmP2] |
-2.57022 |
-2.56884 |
icsd-416747-01-[Al3Zr] |
-2.57022 |
-2.56885 |
icsd-189695-01-[CuHg2Ti] |
-2.56768 |
-2.56711 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.56768 |
-2.56711 |
icsd-420250-01-[LiPd2Tl] |
-2.56765 |
-2.56846 |
icsd-105191-01-[Al3Ti] |
-2.56765 |
-2.56845 |
icsd-609153-01-[AlPt3] |
-2.56711 |
-2.56763 |
icsd-69199-01-[U3Si] |
-2.56711 |
-2.56739 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.56711 |
-2.56785 |
icsd-99787-10-[Fe3Pt] |
-2.56711 |
-2.56785 |
icsd-648572-01-[CuInPt2] |
-2.56711 |
-2.56785 |
icsd-104506-01-[Ni3Sn] |
-2.56462 |
-2.56386 |
icsd-260285-01-[UCl3] |
-2.56457 |
-2.56381 |
icsd-648748-10-[Pd4Se] |
-2.5352 |
-2.53619 |
icsd-107998-10-[MoNi4] |
-2.52726 |
-2.52762 |
icsd-42773-10-[IrGe4] |
-2.51103 |
-2.51103 |
icsd-150584-10-[Fe13Ge3] |
-2.50338 |
-2.50321 |
icsd-635208-10-[CoGa3] |
-2.49666 |
-2.49701 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.49531 |
-2.49479 |
icsd-167735-10-[Ru2B3] |
-2.48251 |
-2.48251 |
icsd-105521-10-[Al5W] |
-2.48114 |
-2.4813 |
icsd-97006-10-[InMg2] |
-2.44594 |
-2.4464 |
icsd-246555-10-[Co2Nd] |
-2.42228 |
-2.42239 |
icsd-639148-10-[NiHg4] |
-2.39864 |
-2.39879 |
icsd-108762-10-[Hg4Pt] |
-2.39864 |
-2.39879 |
icsd-424636-10-[MnGa4] |
-2.39864 |
-2.39879 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.28127 |
-2.2809 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.977 |
7.266 |
7.266 |
7.266 |
90.0 |
90.0 |
90.0 |
DFT |
23.968 |
7.265 |
7.265 |
7.265 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.9 |
31.0 |
31.0 |
0.0 |
0.0 |
0.0 |
31.0 |
40.9 |
31.0 |
0.0 |
0.0 |
0.0 |
31.0 |
31.0 |
40.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.104 |
5.072 |
5.072 |
5.954 |
90.0 |
90.0 |
120.0 |
DFT |
22.099 |
5.078 |
5.078 |
5.938 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.8 |
70.0 |
37.6 |
0.0 |
-86623.3 |
0.2 |
70.0 |
61.2 |
30.5 |
0.0 |
-86623.3 |
0.0 |
37.6 |
30.5 |
79.5 |
0.0 |
32902.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.2 |
0.0 |
0.0 |
-86623.3 |
-86623.3 |
32902.6 |
0.0 |
4.3 |
0.2 |
0.2 |
0.0 |
0.0 |
0.0 |
0.2 |
1.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.324 |
3.239 |
3.239 |
5.135 |
90.0 |
90.0 |
120.0 |
DFT |
23.313 |
3.245 |
3.245 |
5.112 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.4 |
43.3 |
49.6 |
0.0 |
0.0 |
0.0 |
43.3 |
46.4 |
49.6 |
0.0 |
0.0 |
0.0 |
49.6 |
49.6 |
60.5 |
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 |
-0.2 |
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 |
20.621 |
8.26 |
8.26 |
3.023 |
90.0 |
90.0 |
90.0 |
DFT |
21.534 |
7.739 |
7.739 |
3.596 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.8 |
61.1 |
55.4 |
0.0 |
0.0 |
1.1 |
61.1 |
83.8 |
55.4 |
0.0 |
0.0 |
-1.1 |
55.4 |
55.4 |
78.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
1.1 |
-1.1 |
0.0 |
0.0 |
0.0 |
20.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.292 |
4.837 |
4.837 |
8.648 |
90.0 |
90.0 |
90.0 |
DFT |
25.269 |
4.515 |
4.515 |
9.918 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.9 |
55.7 |
38.9 |
0.0 |
0.0 |
0.0 |
55.7 |
49.9 |
38.9 |
0.0 |
0.0 |
0.0 |
38.9 |
38.9 |
51.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
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 |
23.352 |
3.601 |
3.601 |
3.601 |
90.0 |
90.0 |
90.0 |
DFT |
23.26 |
3.597 |
3.597 |
3.597 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.5 |
58.1 |
58.1 |
0.0 |
0.0 |
0.0 |
58.1 |
41.5 |
58.1 |
0.0 |
0.0 |
0.0 |
58.1 |
58.1 |
41.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.498 |
4.414 |
4.414 |
4.414 |
90.0 |
90.0 |
90.0 |
DFT |
21.457 |
4.411 |
4.411 |
4.411 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.4 |
59.1 |
59.1 |
0.0 |
0.0 |
0.0 |
59.1 |
52.4 |
59.1 |
0.0 |
0.0 |
0.0 |
59.1 |
59.1 |
52.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.484 |
4.226 |
4.226 |
7.888 |
90.0 |
90.0 |
90.0 |
DFT |
23.555 |
4.222 |
4.222 |
7.928 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.5 |
35.1 |
28.8 |
0.0 |
0.0 |
0.0 |
35.1 |
38.5 |
28.8 |
0.0 |
0.0 |
0.0 |
28.8 |
28.8 |
61.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.226 |
4.463 |
4.463 |
20.264 |
90.0 |
90.0 |
90.0 |
DFT |
25.353 |
4.549 |
4.549 |
19.603 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.9 |
42.1 |
-6694.2 |
0.0 |
0.0 |
0.0 |
42.1 |
44.9 |
-6694.2 |
0.0 |
0.0 |
0.0 |
-6694.2 |
-6694.2 |
-8597.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.2 |
5.785 |
5.785 |
5.785 |
90.0 |
90.0 |
90.0 |
DFT |
24.108 |
5.778 |
5.778 |
5.778 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-104685.5 |
52439.7 |
52439.7 |
0.0 |
0.0 |
0.0 |
52439.7 |
-104685.5 |
52439.7 |
0.0 |
0.0 |
0.0 |
52439.7 |
52439.7 |
-104685.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.858 |
5.974 |
10.287 |
3.882 |
90.0 |
90.0 |
90.0 |
DFT |
23.466 |
8.44 |
8.44 |
3.294 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.6 |
56.1 |
40.7 |
0.0 |
0.0 |
0.0 |
56.1 |
67.9 |
43.2 |
0.0 |
0.0 |
0.0 |
40.7 |
43.2 |
83.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.27 |
7.713 |
8.323 |
5.551 |
90.0 |
90.0 |
90.0 |
DFT |
21.584 |
6.279 |
10.844 |
5.071 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.0 |
72.4 |
40.9 |
0.0 |
0.0 |
0.0 |
72.4 |
83.8 |
54.2 |
0.0 |
0.0 |
0.0 |
40.9 |
54.2 |
107.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
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 |
42.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.016 |
3.34 |
15.877 |
8.507 |
86.59 |
90.0 |
90.0 |
DFT |
24.919 |
3.45 |
15.246 |
8.528 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.9 |
43.2 |
36.0 |
0.9 |
0.0 |
0.0 |
43.2 |
57.8 |
33.6 |
-1.5 |
0.0 |
0.0 |
36.0 |
33.6 |
52.8 |
-0.7 |
0.0 |
0.0 |
0.9 |
-1.5 |
-0.7 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
7.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.863 |
4.447 |
4.447 |
7.846 |
90.0 |
90.0 |
90.0 |
DFT |
25.723 |
4.394 |
4.394 |
7.994 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.4 |
33.7 |
40.9 |
0.0 |
0.0 |
0.0 |
33.7 |
40.4 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
40.9 |
61.1 |
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 |
-5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.56 |
8.674 |
10.593 |
4.451 |
90.0 |
90.0 |
90.0 |
DFT |
25.39 |
6.601 |
11.417 |
5.391 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.3 |
36.3 |
45.9 |
0.0 |
0.0 |
0.0 |
36.3 |
45.8 |
41.2 |
0.0 |
0.0 |
0.0 |
45.9 |
41.2 |
57.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.6 |
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 |
22.408 |
3.007 |
17.46 |
7.946 |
97.65 |
100.91 |
94.94 |
DFT |
22.829 |
3.12 |
16.149 |
8.155 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.5 |
28.7 |
64.4 |
-3.9 |
0.0 |
0.0 |
28.7 |
154.2 |
34.0 |
5.0 |
0.0 |
0.0 |
64.4 |
34.0 |
107.1 |
-9.9 |
0.0 |
0.0 |
-3.9 |
5.0 |
-9.9 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.3 |
1.1 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
19.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.82 |
7.181 |
7.181 |
5.007 |
90.0 |
90.0 |
90.0 |
DFT |
25.769 |
7.802 |
7.802 |
4.233 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.9 |
31.5 |
41.3 |
0.0 |
0.0 |
-6.8 |
31.5 |
49.9 |
41.3 |
0.0 |
0.0 |
6.8 |
41.3 |
41.3 |
60.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
-6.8 |
6.8 |
0.0 |
0.0 |
0.0 |
11.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.627 |
5.822 |
5.822 |
9.25 |
90.0 |
90.0 |
120.0 |
DFT |
22.544 |
5.926 |
5.926 |
8.896 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-5385.4 |
-2668.3 |
-3010.7 |
0.0 |
0.0 |
0.0 |
-2668.3 |
60.2 |
55.4 |
0.0 |
0.0 |
0.0 |
-3010.7 |
55.4 |
72.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.717 |
5.582 |
5.582 |
8.243 |
90.0 |
90.0 |
120.0 |
DFT |
24.722 |
5.588 |
5.588 |
8.227 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.0 |
52.4 |
34.9 |
0.0 |
0.0 |
0.0 |
52.4 |
60.0 |
34.9 |
0.0 |
0.0 |
0.0 |
34.9 |
34.9 |
68.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.5 |
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 |
25.536 |
7.42 |
7.42 |
7.42 |
90.0 |
90.0 |
90.0 |
DFT |
25.562 |
7.423 |
7.423 |
7.423 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.9 |
43.7 |
43.7 |
0.0 |
0.0 |
0.0 |
43.7 |
38.9 |
43.7 |
0.0 |
0.0 |
0.0 |
43.7 |
43.7 |
38.9 |
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 |
13.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.715 |
5.203 |
5.203 |
6.326 |
90.0 |
90.0 |
120.0 |
DFT |
24.644 |
5.218 |
5.218 |
6.27 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.8 |
45.8 |
28.9 |
0.0 |
0.0 |
0.0 |
45.8 |
49.8 |
28.9 |
0.0 |
0.0 |
0.0 |
28.9 |
28.9 |
44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.351 |
4.663 |
4.663 |
4.663 |
90.0 |
90.0 |
90.0 |
DFT |
25.319 |
4.661 |
4.661 |
4.661 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.2 |
51.3 |
51.3 |
0.0 |
0.0 |
0.0 |
51.3 |
36.2 |
51.3 |
0.0 |
0.0 |
0.0 |
51.3 |
51.3 |
36.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.401 |
4.269 |
4.269 |
7.851 |
90.0 |
90.0 |
139.13 |
DFT |
23.367 |
3.262 |
3.262 |
10.146 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.5 |
41.8 |
44.1 |
0.0 |
0.0 |
-11.5 |
41.8 |
86.9 |
43.5 |
0.0 |
0.0 |
15.5 |
44.1 |
43.5 |
101.2 |
0.0 |
0.0 |
-0.2 |
0.0 |
0.0 |
0.0 |
12.7 |
-12.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.5 |
41.6 |
0.0 |
-11.5 |
15.5 |
-0.2 |
0.0 |
0.0 |
16.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.486 |
4.323 |
4.323 |
9.198 |
90.0 |
90.0 |
90.0 |
DFT |
21.426 |
4.315 |
4.315 |
9.207 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.0 |
73.4 |
61.9 |
0.0 |
-147276.2 |
0.0 |
73.4 |
50.0 |
61.9 |
0.0 |
-102676.6 |
0.0 |
61.9 |
61.9 |
70.8 |
0.0 |
-124436.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.7 |
0.0 |
0.0 |
-147276.2 |
-102676.6 |
-124436.5 |
0.0 |
-31549.7 |
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 |
24.962 |
7.675 |
7.675 |
4.238 |
90.0 |
90.0 |
90.0 |
DFT |
24.982 |
7.729 |
7.729 |
4.182 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.1 |
51.3 |
45.4 |
0.0 |
0.0 |
0.0 |
51.3 |
52.1 |
45.4 |
0.0 |
0.0 |
0.0 |
45.4 |
45.4 |
50.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.986 |
7.888 |
8.383 |
6.366 |
90.0 |
90.0 |
132.21 |
DFT |
26.871 |
6.382 |
6.382 |
9.141 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
43.9 |
38.1 |
0.0 |
0.0 |
2.9 |
43.9 |
47.9 |
33.5 |
0.0 |
0.0 |
3.0 |
38.1 |
33.5 |
64.8 |
0.0 |
0.0 |
-6.7 |
0.0 |
0.0 |
0.0 |
6.7 |
-0.9 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.9 |
1.6 |
0.0 |
2.9 |
3.0 |
-6.7 |
0.0 |
0.0 |
24.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.386 |
6.542 |
3.938 |
8.591 |
90.0 |
94.11 |
107.52 |
DFT |
22.112 |
5.395 |
5.395 |
7.896 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.5 |
49.3 |
44.0 |
-5.4 |
-7.3 |
-6.3 |
49.3 |
80.3 |
28.8 |
0.8 |
-7.4 |
9.7 |
44.0 |
28.8 |
96.0 |
-1.5 |
-4.7 |
5.3 |
-5.4 |
0.8 |
-1.5 |
12.2 |
0.1 |
3.9 |
-7.3 |
-7.4 |
-4.7 |
0.1 |
12.6 |
-1.7 |
-6.3 |
9.7 |
5.3 |
3.9 |
-1.7 |
23.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.299 |
7.197 |
7.197 |
7.197 |
90.0 |
90.0 |
90.0 |
DFT |
23.413 |
7.209 |
7.209 |
7.209 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.2 |
43.6 |
43.6 |
0.0 |
0.0 |
0.0 |
43.6 |
38.2 |
43.6 |
0.0 |
0.0 |
0.0 |
43.6 |
43.6 |
38.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.536 |
5.942 |
6.54 |
9.558 |
90.0 |
90.0 |
103.88 |
DFT |
21.708 |
6.374 |
6.374 |
9.872 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.9 |
43.9 |
50.1 |
0.0 |
0.0 |
1.2 |
43.9 |
59.4 |
41.0 |
0.0 |
0.0 |
2.7 |
50.1 |
41.0 |
60.1 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
12.4 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
7.8 |
0.0 |
1.2 |
2.7 |
2.6 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.573 |
4.178 |
4.178 |
20.735 |
90.0 |
90.0 |
93.78 |
DFT |
21.443 |
4.48 |
4.48 |
17.095 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.1 |
46.5 |
21.7 |
0.0 |
0.0 |
10.9 |
46.5 |
78.4 |
18.7 |
0.0 |
0.0 |
13.8 |
21.7 |
18.7 |
67.9 |
0.0 |
0.0 |
-22.8 |
0.0 |
0.0 |
0.0 |
18.5 |
-6.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.6 |
19.4 |
0.0 |
10.9 |
13.8 |
-22.8 |
0.0 |
0.0 |
36.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.287 |
3.37 |
3.37 |
4.102 |
90.0 |
90.0 |
90.0 |
DFT |
23.229 |
3.38 |
3.38 |
4.067 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.6 |
55.8 |
47.7 |
0.0 |
0.0 |
0.0 |
55.8 |
60.6 |
47.7 |
0.0 |
0.0 |
0.0 |
47.7 |
47.7 |
63.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.531 |
7.01 |
7.01 |
7.01 |
90.0 |
90.0 |
90.0 |
DFT |
21.384 |
6.994 |
6.994 |
6.994 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.2 |
48.0 |
48.0 |
0.0 |
0.0 |
0.0 |
48.0 |
41.2 |
48.0 |
0.0 |
0.0 |
0.0 |
48.0 |
48.0 |
41.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |