gtinv-272 (Al-Sr-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Al |
0.3333 |
-0.256 |
icsd-246555-01-[Co2Nd] |
1.0 |
0.0 |
Sr |
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] |
-3.28123 |
-3.28256 |
icsd-42773-01-[IrGe4] |
-3.20727 |
-3.20936 |
icsd-104506-10-[Ni3Sn] |
-3.13985 |
-3.13992 |
icsd-260285-10-[UCl3] |
-3.13984 |
-3.14006 |
icsd-150584-01-[Fe13Ge3] |
-3.11126 |
-3.11073 |
icsd-648748-01-[Pd4Se] |
-3.08003 |
-3.08006 |
icsd-107998-01-[MoNi4] |
-3.08001 |
-3.08019 |
icsd-246555-01-[Co2Nd] |
-3.07777 |
-3.07778 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.06932 |
-3.06945 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.05875 |
-3.05904 |
icsd-97006-01-[InMg2] |
-3.05169 |
-3.05168 |
icsd-649037-10-[Ni3Ti] |
-3.01441 |
-3.0136 |
icsd-409859-01-[La2Sb] |
-3.01286 |
-3.01294 |
icsd-416747-10-[Al3Zr] |
-2.98104 |
-2.9818 |
icsd-640726-01-[CuSmP2] |
-2.9673 |
-2.96777 |
icsd-69199-10-[U3Si] |
-2.96431 |
-2.96482 |
icsd-609153-10-[AlPt3] |
-2.96426 |
-2.96473 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.96426 |
-2.96435 |
icsd-648572-10-[CuInPt2] |
-2.96426 |
-2.96435 |
icsd-99787-01-[Fe3Pt] |
-2.96423 |
-2.96432 |
icsd-105521-01-[Al5W] |
-2.94842 |
-2.94859 |
icsd-643301-10-[Au3Cd] |
-2.94087 |
-2.94043 |
icsd-155842-01-[Co5Fe11] |
-2.93375 |
-2.93349 |
icsd-635642-10-[Hg5Mn2] |
-2.8938 |
-2.89442 |
icsd-105191-10-[Al3Ti] |
-2.88619 |
-2.88612 |
icsd-420250-10-[LiPd2Tl] |
-2.88619 |
-2.88612 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.87981 |
-2.88075 |
icsd-189695-10-[CuHg2Ti] |
-2.87981 |
-2.88075 |
icsd-58471-10-[CuZr2] |
-2.87955 |
-2.87948 |
icsd-58607-01-[Au2Ti] |
-2.87955 |
-2.87948 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.87955 |
-2.87948 |
icsd-59586-10-[Pd5Th3] |
-2.87396 |
-2.87656 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.84105 |
-2.84069 |
icsd-103995-10-[Ga3Ti2] |
-2.83146 |
-2.8314 |
icsd-167735-01-[Ru2B3] |
-2.81281 |
-2.81227 |
icsd-30446-10-[Fe2B] |
-2.80194 |
-2.80131 |
icsd-105726-10-[Pd5Ti3] |
-2.79715 |
-2.79752 |
icsd-239-01-[Cu3Se2] |
-2.78878 |
-2.78835 |
icsd-16606-10-[Nb3Te4] |
-2.74663 |
-2.74695 |
icsd-629380-01-[Al3Os2] |
-2.74542 |
-2.74546 |
icsd-105948-10-[InNi2] |
-2.73499 |
-2.73486 |
icsd-161133-01-[Fe2Si(HT)] |
-2.73494 |
-2.73482 |
icsd-106786-01-[Hg2Pt] |
-2.72788 |
-2.7278 |
icsd-659829-10-[Al2Li3] |
-2.68531 |
-2.68547 |
icsd-629406-01-[Cu4Ti3] |
-2.67875 |
-2.68031 |
icsd-639879-01-[In5In4] |
-2.64411 |
-2.64426 |
icsd-16504-10-[CrSi2] |
-2.64242 |
-2.64343 |
icsd-102712-01-[CoU] |
-2.60626 |
-2.60889 |
icsd-650527-01-[CsCl] |
-2.60472 |
-2.60473 |
icsd-59508-01-[AuCu] |
-2.6047 |
-2.60471 |
icsd-633467-01-[FeSe(tP2)] |
-2.6047 |
-2.60471 |
icsd-108707-01-[HgMn] |
-2.6047 |
-2.60471 |
icsd-106325-01-[BiIn] |
-2.60467 |
-2.60449 |
icsd-42428-01-[Fe3Pt] |
-2.60465 |
-2.60467 |
icsd-69557-01-[CdI2(hP9)] |
-2.58029 |
-2.58055 |
icsd-635208-01-[CoGa3] |
-2.56506 |
-2.5635 |
icsd-5258-10-[FeSi2] |
-2.55662 |
-2.55645 |
icsd-611176-10-[Fe2P] |
-2.52328 |
-2.52407 |
icsd-73839-01-[Ni3S2] |
-2.49565 |
-2.49446 |
icsd-639879-10-[In5In4] |
-2.4899 |
-2.48949 |
icsd-161109-01-[CoSn] |
-2.47207 |
-2.47178 |
icsd-16606-01-[Nb3Te4] |
-2.46445 |
-2.46686 |
icsd-639227-01-[Si2U3] |
-2.45276 |
-2.45307 |
icsd-105636-01-[PbU] |
-2.43978 |
-2.44011 |
icsd-611457-01-[NbAs] |
-2.43978 |
-2.44011 |
icsd-639227-10-[Si2U3] |
-2.43124 |
-2.43127 |
icsd-100654-01-[BiSe] |
-2.42554 |
-2.42612 |
icsd-618295-01-[MoC1-x] |
-2.4218 |
-2.42182 |
icsd-629380-10-[Al3Os2] |
-2.41918 |
-2.41917 |
icsd-629406-10-[Cu4Ti3] |
-2.417 |
-2.41674 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.41112 |
-2.40957 |
icsd-185626-10-[Al3Ni2] |
-2.37611 |
-2.3773 |
icsd-105726-01-[Pd5Ti3] |
-2.37423 |
-2.37426 |
icsd-103995-01-[Ga3Ti2] |
-2.36929 |
-2.37024 |
icsd-185626-01-[Al3Ni2] |
-2.36614 |
-2.36626 |
icsd-655706-01-[Cu2Te(HT)] |
-2.36008 |
-2.35998 |
icsd-168897-01-[LaI] |
-2.35096 |
-2.35089 |
icsd-626692-01-[Nickeline-NiAs] |
-2.35096 |
-2.35089 |
icsd-618702-01-[ScTe] |
-2.34778 |
-2.34804 |
icsd-611618-01-[TiAs] |
-2.34778 |
-2.34804 |
icsd-52294-01-[GeTe(supercell)] |
-2.34522 |
-2.34514 |
icsd-639037-01-[HgIn] |
-2.34522 |
-2.34514 |
icsd-659806-01-[GeTe(subcell)] |
-2.34522 |
-2.34514 |
icsd-59586-01-[Pd5Th3] |
-2.34028 |
-2.33857 |
icsd-240119-01-[AlLi] |
-2.33691 |
-2.3371 |
icsd-103775-01-[NaTl] |
-2.33683 |
-2.33702 |
icsd-262070-01-[AlLi(hP8)] |
-2.32149 |
-2.32133 |
icsd-55492-01-[BaPt] |
-2.3106 |
-2.31039 |
icsd-644708-01-[WC] |
-2.30682 |
-2.30643 |
icsd-659856-01-[LiPt] |
-2.30682 |
-2.30642 |
icsd-58607-10-[Au2Ti] |
-2.29932 |
-2.29838 |
icsd-58471-01-[CuZr2] |
-2.29931 |
-2.29834 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.29925 |
-2.29839 |
icsd-30446-01-[Fe2B] |
-2.28183 |
-2.28119 |
icsd-239-10-[Cu3Se2] |
-2.27736 |
-2.27755 |
icsd-611176-01-[Fe2P] |
-2.26823 |
-2.26808 |
icsd-161133-10-[Fe2Si(HT)] |
-2.25133 |
-2.24966 |
icsd-105948-01-[InNi2] |
-2.25133 |
-2.24966 |
icsd-248490-01-[Pt2Si] |
-2.21721 |
-2.2174 |
icsd-638227-01-[Fluorite-CaF2] |
-2.2172 |
-2.21738 |
icsd-181788-01-[NaCl] |
-2.21638 |
-2.21732 |
icsd-42472-01-[CoO] |
-2.21638 |
-2.21722 |
icsd-106786-10-[Hg2Pt] |
-2.2137 |
-2.21414 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.21362 |
-2.21372 |
icsd-5258-01-[FeSi2] |
-2.21151 |
-2.21129 |
icsd-409859-10-[La2Sb] |
-2.18841 |
-2.1877 |
icsd-169457-10-[ZrH2] |
-2.18699 |
-2.18761 |
icsd-248490-10-[Pt2Si] |
-2.18698 |
-2.18762 |
icsd-638227-10-[Fluorite-CaF2] |
-2.18698 |
-2.18764 |
icsd-659829-01-[Al2Li3] |
-2.16216 |
-2.16169 |
icsd-155842-10-[Co5Fe11] |
-2.13607 |
-2.13693 |
icsd-16504-01-[CrSi2] |
-2.12992 |
-2.13061 |
icsd-69557-10-[CdI2(hP9)] |
-2.09729 |
-2.09715 |
icsd-635208-10-[CoGa3] |
-2.0788 |
-2.08133 |
icsd-635642-01-[Hg5Mn2] |
-2.07342 |
-2.07129 |
icsd-104506-01-[Ni3Sn] |
-2.04761 |
-2.0467 |
icsd-260285-01-[UCl3] |
-2.04758 |
-2.04672 |
icsd-649037-01-[Ni3Ti] |
-2.02201 |
-2.01841 |
icsd-416747-01-[Al3Zr] |
-2.01758 |
-2.02066 |
icsd-640726-10-[CuSmP2] |
-2.01758 |
-2.02066 |
icsd-643301-01-[Au3Cd] |
-2.01758 |
-2.02066 |
icsd-107998-10-[MoNi4] |
-2.01377 |
-2.01401 |
icsd-648572-01-[CuInPt2] |
-2.00003 |
-2.00024 |
icsd-99787-10-[Fe3Pt] |
-2.00003 |
-2.00024 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.00003 |
-2.00024 |
icsd-609153-01-[AlPt3] |
-2.00003 |
-2.0003 |
icsd-69199-01-[U3Si] |
-2.00003 |
-2.00028 |
icsd-105191-01-[Al3Ti] |
-1.99587 |
-1.99573 |
icsd-420250-01-[LiPd2Tl] |
-1.99587 |
-1.99573 |
icsd-189695-01-[CuHg2Ti] |
-1.99586 |
-1.99572 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.99586 |
-1.99572 |
icsd-639148-01-[NiHg4] |
-1.99444 |
-1.99414 |
icsd-108762-01-[Hg4Pt] |
-1.99444 |
-1.99414 |
icsd-424636-01-[MnGa4] |
-1.99444 |
-1.99414 |
icsd-648748-10-[Pd4Se] |
-1.96337 |
-1.9637 |
icsd-42773-10-[IrGe4] |
-1.92711 |
-1.92555 |
icsd-167735-10-[Ru2B3] |
-1.90694 |
-1.90645 |
icsd-73839-10-[Ni3S2] |
-1.90002 |
-1.89965 |
icsd-150584-10-[Fe13Ge3] |
-1.85373 |
-1.85356 |
icsd-655706-10-[Cu2Te(HT)] |
-1.83916 |
-1.83919 |
icsd-424636-10-[MnGa4] |
-1.8268 |
-1.82665 |
icsd-108762-10-[Hg4Pt] |
-1.8268 |
-1.82665 |
icsd-639148-10-[NiHg4] |
-1.8268 |
-1.82665 |
icsd-105521-10-[Al5W] |
-1.78747 |
-1.78776 |
icsd-97006-10-[InMg2] |
-1.78179 |
-1.78087 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.7476 |
-1.74592 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.7421 |
-1.74206 |
icsd-246555-10-[Co2Nd] |
-1.588 |
-1.58798 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.48023 |
-1.48159 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.099 |
7.39 |
7.39 |
8.817 |
90.0 |
90.0 |
90.0 |
DFT |
30.217 |
7.849 |
7.849 |
7.849 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.2 |
3.4 |
24.1 |
0.0 |
0.0 |
0.0 |
3.4 |
57.2 |
24.1 |
0.0 |
0.0 |
0.0 |
24.1 |
24.1 |
67.4 |
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 |
17.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.73 |
6.219 |
4.465 |
5.957 |
90.0 |
90.0 |
111.04 |
DFT |
25.059 |
5.209 |
5.209 |
6.398 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
86.5 |
26.0 |
27.2 |
0.0 |
0.0 |
3.9 |
26.0 |
75.8 |
45.2 |
0.0 |
0.0 |
1.0 |
27.2 |
45.2 |
57.6 |
0.0 |
0.0 |
-8.1 |
0.0 |
0.0 |
0.0 |
22.4 |
-3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.1 |
15.5 |
0.0 |
3.9 |
1.0 |
-8.1 |
0.0 |
0.0 |
27.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.706 |
3.945 |
3.945 |
3.945 |
90.0 |
90.0 |
90.0 |
DFT |
34.724 |
3.977 |
3.977 |
5.07 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
37.2 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
58.3 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
37.2 |
58.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.179 |
6.758 |
6.758 |
4.856 |
90.0 |
90.0 |
90.0 |
DFT |
22.131 |
6.744 |
6.744 |
4.867 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.7 |
4.3 |
40.0 |
0.0 |
0.0 |
0.0 |
4.3 |
97.7 |
40.0 |
0.0 |
0.0 |
0.0 |
40.0 |
40.0 |
61.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-17.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-17.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.594 |
8.516 |
8.516 |
8.516 |
90.0 |
90.0 |
90.0 |
DFT |
38.558 |
8.513 |
8.513 |
8.513 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
19.7 |
23.8 |
23.8 |
0.0 |
0.0 |
0.0 |
23.8 |
19.7 |
23.8 |
0.0 |
0.0 |
0.0 |
23.8 |
23.8 |
19.7 |
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 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.706 |
3.945 |
3.945 |
3.945 |
90.0 |
90.0 |
90.0 |
DFT |
30.661 |
3.943 |
3.943 |
3.943 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
37.2 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
58.3 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
37.2 |
58.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.449 |
4.478 |
4.478 |
4.478 |
90.0 |
90.0 |
90.0 |
DFT |
22.349 |
4.471 |
4.471 |
4.471 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.8 |
18.0 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
99.8 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
18.0 |
99.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.637 |
4.48 |
4.48 |
7.962 |
90.0 |
90.0 |
90.0 |
DFT |
26.332 |
4.489 |
4.489 |
7.839 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.3 |
25.0 |
23.1 |
0.0 |
0.0 |
0.0 |
25.0 |
91.3 |
23.1 |
0.0 |
0.0 |
0.0 |
23.1 |
23.1 |
36.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.974 |
5.619 |
5.619 |
19.752 |
90.0 |
90.0 |
90.0 |
DFT |
38.648 |
5.633 |
5.633 |
19.487 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.4 |
16.0 |
18.4 |
0.0 |
0.0 |
0.0 |
16.0 |
26.4 |
18.4 |
0.0 |
0.0 |
0.0 |
18.4 |
18.4 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.295 |
6.369 |
6.369 |
6.369 |
90.0 |
90.0 |
90.0 |
DFT |
32.449 |
6.379 |
6.379 |
6.379 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.4 |
52.8 |
52.8 |
0.0 |
0.0 |
0.0 |
52.8 |
24.4 |
52.8 |
0.0 |
0.0 |
0.0 |
52.8 |
52.8 |
24.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-463084.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-463084.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-463084.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.186 |
9.242 |
9.242 |
3.651 |
90.0 |
90.0 |
90.0 |
DFT |
31.434 |
9.296 |
9.296 |
3.638 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.3 |
66.2 |
23.9 |
0.0 |
0.0 |
0.0 |
66.2 |
27.3 |
23.9 |
0.0 |
0.0 |
0.0 |
23.9 |
23.9 |
43.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.242 |
6.98 |
6.98 |
4.596 |
90.0 |
90.0 |
120.0 |
DFT |
24.143 |
6.942 |
6.942 |
4.628 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.8 |
35.8 |
31.6 |
0.0 |
0.0 |
0.0 |
35.8 |
38.8 |
31.6 |
0.0 |
0.0 |
0.0 |
31.6 |
31.6 |
101.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.2 |
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 |
38.358 |
4.912 |
15.603 |
9.008 |
90.0 |
90.0 |
90.0 |
DFT |
38.628 |
4.644 |
16.127 |
9.285 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.6 |
29.0 |
29.0 |
0.0 |
0.0 |
0.0 |
29.0 |
47.5 |
24.2 |
0.0 |
0.0 |
0.0 |
29.0 |
24.2 |
47.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.733 |
5.069 |
5.069 |
9.044 |
90.0 |
90.0 |
90.0 |
DFT |
39.275 |
5.134 |
5.134 |
8.939 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.9 |
32.0 |
22.9 |
0.0 |
0.0 |
0.0 |
32.0 |
36.9 |
22.9 |
0.0 |
0.0 |
0.0 |
22.9 |
22.9 |
62.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.1 |
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 |
41.262 |
8.282 |
8.282 |
5.557 |
90.0 |
90.0 |
120.0 |
DFT |
38.662 |
7.771 |
7.771 |
5.914 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.8 |
18.1 |
24.9 |
0.0 |
0.0 |
0.0 |
18.1 |
31.8 |
24.9 |
0.0 |
0.0 |
0.0 |
24.9 |
24.9 |
51.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.8 |
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 |
38.672 |
7.661 |
7.661 |
12.174 |
90.0 |
90.0 |
120.0 |
DFT |
38.761 |
7.677 |
7.677 |
12.149 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.4 |
17.3 |
8.2 |
0.0 |
0.0 |
0.0 |
17.3 |
28.4 |
8.2 |
0.0 |
0.0 |
0.0 |
8.2 |
8.2 |
45.7 |
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 |
6.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.247 |
7.706 |
11.485 |
4.155 |
90.0 |
90.0 |
138.18 |
DFT |
26.858 |
9.03 |
9.03 |
3.423 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.3 |
30.8 |
30.5 |
0.0 |
0.0 |
-5.6 |
30.8 |
61.2 |
32.4 |
0.0 |
0.0 |
-4.1 |
30.5 |
32.4 |
72.2 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
17.1 |
-0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.5 |
17.2 |
0.0 |
-5.6 |
-4.1 |
8.6 |
0.0 |
0.0 |
21.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
44.063 |
10.395 |
10.395 |
4.077 |
90.0 |
90.0 |
90.0 |
DFT |
44.192 |
10.391 |
10.391 |
4.093 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.0 |
17.3 |
12.3 |
0.0 |
0.0 |
6.6 |
17.3 |
25.0 |
12.3 |
0.0 |
0.0 |
-6.6 |
12.3 |
12.3 |
35.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
0.0 |
6.6 |
-6.6 |
0.0 |
0.0 |
0.0 |
9.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.926 |
5.883 |
5.883 |
9.578 |
90.0 |
90.0 |
120.0 |
DFT |
23.877 |
5.875 |
5.875 |
9.586 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.9 |
16.4 |
35.1 |
0.0 |
0.0 |
0.0 |
16.4 |
90.9 |
35.1 |
0.0 |
0.0 |
0.0 |
35.1 |
35.1 |
89.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.858 |
6.292 |
6.292 |
9.675 |
90.0 |
90.0 |
120.0 |
DFT |
36.724 |
6.326 |
6.326 |
9.538 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.7 |
21.1 |
11.8 |
0.0 |
0.0 |
0.0 |
21.1 |
41.7 |
11.8 |
0.0 |
0.0 |
0.0 |
11.8 |
11.8 |
47.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.5 |
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 |
10.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.594 |
8.516 |
8.516 |
8.516 |
90.0 |
90.0 |
90.0 |
DFT |
38.506 |
8.509 |
8.509 |
8.509 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
19.7 |
23.8 |
23.8 |
0.0 |
0.0 |
0.0 |
23.8 |
19.7 |
23.8 |
0.0 |
0.0 |
0.0 |
23.8 |
23.8 |
19.7 |
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 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.707 |
5.782 |
5.782 |
7.607 |
90.0 |
90.0 |
120.0 |
DFT |
36.361 |
5.779 |
5.779 |
7.544 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.6 |
31.2 |
12.0 |
0.0 |
0.0 |
0.0 |
31.2 |
39.6 |
12.0 |
0.0 |
0.0 |
0.0 |
12.0 |
12.0 |
34.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.267 |
5.395 |
5.395 |
5.395 |
90.0 |
90.0 |
90.0 |
DFT |
39.251 |
5.395 |
5.395 |
5.395 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
11.8 |
19.4 |
19.4 |
0.0 |
0.0 |
0.0 |
19.4 |
11.8 |
19.4 |
0.0 |
0.0 |
0.0 |
19.4 |
19.4 |
11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.225 |
3.999 |
3.999 |
9.886 |
90.0 |
90.0 |
120.0 |
DFT |
34.244 |
3.985 |
3.985 |
9.962 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
19.4 |
19.2 |
27.9 |
0.0 |
0.0 |
0.0 |
19.2 |
19.4 |
27.9 |
0.0 |
0.0 |
0.0 |
27.9 |
27.9 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.201 |
4.573 |
4.573 |
8.876 |
90.0 |
90.0 |
90.0 |
DFT |
22.908 |
4.591 |
4.591 |
8.696 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.1 |
33.0 |
30.7 |
0.0 |
0.0 |
0.0 |
33.0 |
65.1 |
30.7 |
0.0 |
0.0 |
0.0 |
30.7 |
30.7 |
30.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.914 |
8.481 |
8.481 |
4.993 |
90.0 |
90.0 |
90.0 |
DFT |
36.553 |
8.584 |
8.584 |
4.961 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.6 |
17.3 |
20.9 |
0.0 |
0.0 |
0.0 |
17.3 |
44.6 |
20.9 |
0.0 |
0.0 |
0.0 |
20.9 |
20.9 |
33.9 |
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 |
17.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.8 |
13.221 |
7.643 |
7.709 |
90.0 |
90.0 |
142.19 |
DFT |
41.721 |
8.404 |
8.404 |
8.186 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.7 |
23.3 |
19.5 |
0.0 |
0.0 |
4.2 |
23.3 |
40.1 |
9.9 |
0.0 |
0.0 |
2.2 |
19.5 |
9.9 |
51.6 |
0.0 |
0.0 |
-0.7 |
0.0 |
0.0 |
0.0 |
5.7 |
-5.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.0 |
2.8 |
0.0 |
4.2 |
2.2 |
-0.7 |
0.0 |
0.0 |
7.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.751 |
6.233 |
4.614 |
9.567 |
103.95 |
65.76 |
111.72 |
DFT |
27.119 |
5.578 |
5.578 |
9.058 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.2 |
19.3 |
13.2 |
-2.8 |
-6.5 |
-2.9 |
19.3 |
97.4 |
19.5 |
2.0 |
4.5 |
2.2 |
13.2 |
19.5 |
95.5 |
-2.9 |
-7.2 |
-3.4 |
-2.8 |
2.0 |
-2.9 |
38.9 |
-5.5 |
-2.2 |
-6.5 |
4.5 |
-7.2 |
-5.5 |
27.3 |
-3.9 |
-2.9 |
2.2 |
-3.4 |
-2.2 |
-3.9 |
38.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.049 |
7.834 |
7.834 |
7.834 |
90.0 |
90.0 |
90.0 |
DFT |
29.732 |
7.806 |
7.806 |
7.806 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-0.3 |
29.9 |
29.9 |
-25861.6 |
-8467.4 |
-76913.8 |
29.9 |
-0.3 |
29.9 |
43954.3 |
-26751.5 |
-22547.1 |
29.9 |
29.9 |
-0.3 |
83744.9 |
-35246.9 |
-65594.1 |
-25861.6 |
43954.3 |
83744.9 |
-57677.5 |
14024.4 |
19715.8 |
-8467.4 |
-26751.5 |
-35246.9 |
14024.4 |
-92774.9 |
-33941.0 |
-76913.8 |
-22547.1 |
-65594.1 |
19715.8 |
-33941.0 |
-113424.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.89 |
6.547 |
6.547 |
9.867 |
90.0 |
90.0 |
120.0 |
DFT |
22.788 |
6.52 |
6.52 |
9.904 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.2 |
16.1 |
39.3 |
0.0 |
0.0 |
0.0 |
16.1 |
56.2 |
39.3 |
0.0 |
0.0 |
0.0 |
39.3 |
39.3 |
112.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.114 |
4.032 |
4.032 |
25.704 |
90.0 |
90.0 |
90.0 |
DFT |
25.992 |
3.974 |
3.974 |
26.328 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.1 |
44.6 |
39.1 |
0.0 |
0.0 |
0.0 |
44.6 |
59.1 |
39.1 |
0.0 |
0.0 |
0.0 |
39.1 |
39.1 |
63.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.706 |
3.945 |
3.945 |
3.945 |
90.0 |
90.0 |
90.0 |
DFT |
30.668 |
3.939 |
3.939 |
3.954 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
37.2 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
58.3 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
37.2 |
58.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.604 |
7.125 |
7.125 |
7.125 |
90.0 |
90.0 |
90.0 |
DFT |
22.508 |
7.115 |
7.115 |
7.115 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.4 |
49.1 |
49.1 |
0.0 |
0.0 |
0.0 |
49.1 |
54.4 |
49.1 |
0.0 |
0.0 |
0.0 |
49.1 |
49.1 |
54.4 |
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 |
0.5 |