pair-50 (Sr-Pb-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Sr |
0.3333 |
-0.4922 |
icsd-638227-01-[Fluorite-CaF2] |
0.3333 |
-0.4922 |
icsd-248490-01-[Pt2Si] |
0.3333 |
-0.4922 |
icsd-169457-01-[ZrH2] |
0.5 |
-0.5005 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.5005 |
icsd-108707-01-[HgMn] |
0.5 |
-0.5005 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.5005 |
icsd-59508-01-[AuCu] |
0.5 |
-0.5005 |
icsd-106325-01-[BiIn] |
0.6667 |
-0.4144 |
icsd-161133-10-[Fe2Si(HT)] |
0.6667 |
-0.4144 |
icsd-105948-01-[InNi2] |
0.75 |
-0.3517 |
icsd-181127-10-[Auricupride-AuCu3] |
0.75 |
-0.3517 |
icsd-609153-01-[AlPt3] |
0.75 |
-0.3517 |
icsd-69199-01-[U3Si] |
0.75 |
-0.3517 |
icsd-99787-10-[Fe3Pt] |
0.75 |
-0.3517 |
icsd-648572-01-[CuInPt2] |
1.0 |
0.0 |
Pb |
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-69199-01-[U3Si] |
-2.98864 |
-2.99183 |
icsd-609153-01-[AlPt3] |
-2.98862 |
-2.99183 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.98861 |
-2.99188 |
icsd-99787-10-[Fe3Pt] |
-2.98861 |
-2.99188 |
icsd-648572-01-[CuInPt2] |
-2.98861 |
-2.99188 |
icsd-649037-01-[Ni3Ti] |
-2.97666 |
-2.9781 |
icsd-416747-01-[Al3Zr] |
-2.95895 |
-2.96013 |
icsd-640726-10-[CuSmP2] |
-2.95894 |
-2.96013 |
icsd-643301-01-[Au3Cd] |
-2.95893 |
-2.96014 |
icsd-260285-01-[UCl3] |
-2.95353 |
-2.95392 |
icsd-104506-01-[Ni3Sn] |
-2.95344 |
-2.95417 |
icsd-105521-10-[Al5W] |
-2.93945 |
-2.94005 |
icsd-105191-01-[Al3Ti] |
-2.93737 |
-2.93695 |
icsd-420250-01-[LiPd2Tl] |
-2.93737 |
-2.93695 |
icsd-155842-10-[Co5Fe11] |
-2.91742 |
-2.8984 |
icsd-107998-10-[MoNi4] |
-2.90943 |
-2.92144 |
icsd-150584-10-[Fe13Ge3] |
-2.90302 |
-2.89366 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.89618 |
-2.90412 |
icsd-246555-10-[Co2Nd] |
-2.88585 |
-2.89007 |
icsd-189695-01-[CuHg2Ti] |
-2.88393 |
-2.85422 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.88393 |
-2.85422 |
icsd-59586-01-[Pd5Th3] |
-2.88373 |
-2.88313 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.88124 |
-2.87545 |
icsd-97006-10-[InMg2] |
-2.8623 |
-2.86424 |
icsd-42773-10-[IrGe4] |
-2.8529 |
-2.86481 |
icsd-409859-10-[La2Sb] |
-2.84961 |
-2.84996 |
icsd-103995-01-[Ga3Ti2] |
-2.8466 |
-2.84007 |
icsd-105948-01-[InNi2] |
-2.83324 |
-2.8372 |
icsd-161133-10-[Fe2Si(HT)] |
-2.83324 |
-2.8372 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.83119 |
-2.82144 |
icsd-635642-01-[Hg5Mn2] |
-2.82076 |
-2.81328 |
icsd-58607-10-[Au2Ti] |
-2.82051 |
-2.82038 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.8205 |
-2.82038 |
icsd-58471-01-[CuZr2] |
-2.82048 |
-2.82038 |
icsd-105726-01-[Pd5Ti3] |
-2.81453 |
-2.81362 |
icsd-648748-10-[Pd4Se] |
-2.81305 |
-2.8143 |
icsd-629380-10-[Al3Os2] |
-2.81158 |
-2.81302 |
icsd-16504-01-[CrSi2] |
-2.81149 |
-2.8007 |
icsd-611176-01-[Fe2P] |
-2.80955 |
-2.82124 |
icsd-42428-01-[Fe3Pt] |
-2.79558 |
-2.79944 |
icsd-106325-01-[BiIn] |
-2.79551 |
-2.7994 |
icsd-108707-01-[HgMn] |
-2.79549 |
-2.79882 |
icsd-59508-01-[AuCu] |
-2.79549 |
-2.79882 |
icsd-633467-01-[FeSe(tP2)] |
-2.79549 |
-2.79882 |
icsd-167735-10-[Ru2B3] |
-2.78994 |
-2.79169 |
icsd-102712-01-[CoU] |
-2.78841 |
-2.79214 |
icsd-650527-01-[CsCl] |
-2.78841 |
-2.79125 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.77844 |
-2.77747 |
icsd-639879-10-[In5In4] |
-2.77643 |
-2.78161 |
icsd-659829-01-[Al2Li3] |
-2.77232 |
-2.78697 |
icsd-30446-01-[Fe2B] |
-2.73721 |
-2.73242 |
icsd-618295-01-[MoC1-x] |
-2.73635 |
-2.73257 |
icsd-16606-01-[Nb3Te4] |
-2.72825 |
-2.76795 |
icsd-239-10-[Cu3Se2] |
-2.72529 |
-2.72681 |
icsd-106786-10-[Hg2Pt] |
-2.72322 |
-2.72329 |
icsd-69557-10-[CdI2(hP9)] |
-2.70688 |
-2.70813 |
icsd-5258-01-[FeSi2] |
-2.69651 |
-2.69591 |
icsd-639879-01-[In5In4] |
-2.67037 |
-2.67275 |
icsd-52294-01-[GeTe(supercell)] |
-2.66501 |
-2.66866 |
icsd-659806-01-[GeTe(subcell)] |
-2.66501 |
-2.66866 |
icsd-639037-01-[HgIn] |
-2.66501 |
-2.66866 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.66486 |
-2.64789 |
icsd-611457-01-[NbAs] |
-2.66434 |
-2.66646 |
icsd-105636-01-[PbU] |
-2.66434 |
-2.66646 |
icsd-618702-01-[ScTe] |
-2.66364 |
-2.66455 |
icsd-611618-01-[TiAs] |
-2.66364 |
-2.66455 |
icsd-168897-01-[LaI] |
-2.66232 |
-2.65971 |
icsd-626692-01-[Nickeline-NiAs] |
-2.66232 |
-2.65971 |
icsd-629406-10-[Cu4Ti3] |
-2.66186 |
-2.65432 |
icsd-185626-10-[Al3Ni2] |
-2.65503 |
-2.66 |
icsd-659856-01-[LiPt] |
-2.64905 |
-2.64826 |
icsd-644708-01-[WC] |
-2.64905 |
-2.64826 |
icsd-55492-01-[BaPt] |
-2.64602 |
-2.65048 |
icsd-639227-10-[Si2U3] |
-2.63486 |
-2.6378 |
icsd-639227-01-[Si2U3] |
-2.63157 |
-2.63982 |
icsd-73839-10-[Ni3S2] |
-2.62844 |
-2.6271 |
icsd-185626-01-[Al3Ni2] |
-2.61133 |
-2.54784 |
icsd-100654-01-[BiSe] |
-2.5778 |
-2.57745 |
icsd-635208-10-[CoGa3] |
-2.57691 |
-2.58582 |
icsd-169457-10-[ZrH2] |
-2.57575 |
-2.57799 |
icsd-248490-10-[Pt2Si] |
-2.57572 |
-2.57813 |
icsd-638227-10-[Fluorite-CaF2] |
-2.57547 |
-2.57977 |
icsd-16606-10-[Nb3Te4] |
-2.56525 |
-2.553 |
icsd-629380-01-[Al3Os2] |
-2.56059 |
-2.57051 |
icsd-103995-10-[Ga3Ti2] |
-2.55669 |
-2.556 |
icsd-105948-10-[InNi2] |
-2.55641 |
-2.56573 |
icsd-161133-01-[Fe2Si(HT)] |
-2.55641 |
-2.56573 |
icsd-59586-10-[Pd5Th3] |
-2.55102 |
-2.54993 |
icsd-262070-01-[AlLi(hP8)] |
-2.54935 |
-2.54503 |
icsd-638227-01-[Fluorite-CaF2] |
-2.54758 |
-2.54831 |
icsd-248490-01-[Pt2Si] |
-2.54757 |
-2.54831 |
icsd-169457-01-[ZrH2] |
-2.54677 |
-2.54835 |
icsd-655706-10-[Cu2Te(HT)] |
-2.54014 |
-2.54605 |
icsd-239-01-[Cu3Se2] |
-2.53797 |
-2.53535 |
icsd-105726-10-[Pd5Ti3] |
-2.51409 |
-2.51634 |
icsd-103775-01-[NaTl] |
-2.49566 |
-2.4952 |
icsd-240119-01-[AlLi] |
-2.49566 |
-2.49513 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.48265 |
-2.5113 |
icsd-424636-10-[MnGa4] |
-2.48158 |
-2.48196 |
icsd-108762-10-[Hg4Pt] |
-2.48158 |
-2.48196 |
icsd-639148-10-[NiHg4] |
-2.48158 |
-2.48196 |
icsd-629406-01-[Cu4Ti3] |
-2.47868 |
-2.48168 |
icsd-30446-10-[Fe2B] |
-2.47865 |
-2.4847 |
icsd-409859-01-[La2Sb] |
-2.45874 |
-2.4506 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.4263 |
-2.4254 |
icsd-58607-01-[Au2Ti] |
-2.42621 |
-2.4254 |
icsd-58471-10-[CuZr2] |
-2.42615 |
-2.4254 |
icsd-181788-01-[NaCl] |
-2.41402 |
-2.41843 |
icsd-42472-01-[CoO] |
-2.414 |
-2.41854 |
icsd-106786-01-[Hg2Pt] |
-2.40743 |
-2.41778 |
icsd-73839-01-[Ni3S2] |
-2.37871 |
-2.43108 |
icsd-155842-01-[Co5Fe11] |
-2.37023 |
-2.36312 |
icsd-659829-10-[Al2Li3] |
-2.35707 |
-2.34261 |
icsd-16504-10-[CrSi2] |
-2.3535 |
-2.349 |
icsd-5258-10-[FeSi2] |
-2.34105 |
-2.34554 |
icsd-161109-01-[CoSn] |
-2.32934 |
-2.34379 |
icsd-69557-01-[CdI2(hP9)] |
-2.30333 |
-2.30381 |
icsd-104506-10-[Ni3Sn] |
-2.2689 |
-2.27116 |
icsd-260285-10-[UCl3] |
-2.26889 |
-2.27116 |
icsd-649037-10-[Ni3Ti] |
-2.25969 |
-2.26359 |
icsd-69199-10-[U3Si] |
-2.25425 |
-2.25715 |
icsd-609153-10-[AlPt3] |
-2.25425 |
-2.25714 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.25424 |
-2.25718 |
icsd-648572-10-[CuInPt2] |
-2.25424 |
-2.25718 |
icsd-99787-01-[Fe3Pt] |
-2.25424 |
-2.25718 |
icsd-635642-10-[Hg5Mn2] |
-2.2378 |
-2.22959 |
icsd-416747-10-[Al3Zr] |
-2.22051 |
-2.20096 |
icsd-640726-01-[CuSmP2] |
-2.22051 |
-2.20096 |
icsd-643301-10-[Au3Cd] |
-2.21951 |
-2.20096 |
icsd-635208-01-[CoGa3] |
-2.1866 |
-2.18275 |
icsd-105191-10-[Al3Ti] |
-2.16811 |
-2.16717 |
icsd-420250-10-[LiPd2Tl] |
-2.16811 |
-2.16717 |
icsd-189695-10-[CuHg2Ti] |
-2.12728 |
-2.13377 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.12728 |
-2.13377 |
icsd-107998-01-[MoNi4] |
-2.1131 |
-2.10922 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.10235 |
-2.10259 |
icsd-42773-01-[IrGe4] |
-2.08944 |
-2.08755 |
icsd-648748-01-[Pd4Se] |
-2.07434 |
-2.06394 |
icsd-655706-01-[Cu2Te(HT)] |
-2.05782 |
-2.05795 |
icsd-167735-01-[Ru2B3] |
-1.99977 |
-2.00792 |
icsd-150584-01-[Fe13Ge3] |
-1.96148 |
-1.9782 |
icsd-108762-01-[Hg4Pt] |
-1.93695 |
-1.9298 |
icsd-639148-01-[NiHg4] |
-1.93695 |
-1.9298 |
icsd-424636-01-[MnGa4] |
-1.93695 |
-1.9298 |
icsd-105521-01-[Al5W] |
-1.91572 |
-1.91545 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.90176 |
-1.90162 |
icsd-246555-01-[Co2Nd] |
-1.85475 |
-1.85452 |
icsd-97006-01-[InMg2] |
-1.84881 |
-1.85524 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.50848 |
-1.55488 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.683 |
8.218 |
8.218 |
8.218 |
90.0 |
90.0 |
90.0 |
DFT |
35.5 |
8.282 |
8.282 |
8.282 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.0 |
31.8 |
31.8 |
0.0 |
0.0 |
0.0 |
31.8 |
35.0 |
31.8 |
0.0 |
0.0 |
0.0 |
31.8 |
31.8 |
35.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.963 |
5.832 |
5.832 |
7.733 |
90.0 |
90.0 |
120.0 |
DFT |
38.06 |
5.811 |
5.811 |
7.81 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.7 |
46.9 |
40.1 |
0.0 |
0.0 |
0.0 |
46.9 |
79.7 |
40.1 |
0.0 |
0.0 |
0.0 |
40.1 |
40.1 |
72.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.272 |
4.0 |
4.0 |
5.379 |
90.0 |
90.0 |
120.0 |
DFT |
37.56 |
4.039 |
4.039 |
5.318 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.4 |
24.1 |
28.4 |
0.0 |
0.0 |
0.0 |
24.1 |
37.4 |
28.4 |
0.0 |
0.0 |
0.0 |
28.4 |
28.4 |
90.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
47.329 |
10.417 |
10.417 |
4.362 |
90.0 |
90.0 |
90.0 |
DFT |
46.605 |
10.512 |
10.512 |
4.218 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.6 |
7.1 |
8.1 |
0.0 |
0.0 |
3.2 |
7.1 |
20.6 |
8.1 |
0.0 |
0.0 |
-3.2 |
8.1 |
8.1 |
32.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.1 |
0.0 |
3.2 |
-3.2 |
0.0 |
0.0 |
0.0 |
8.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.755 |
4.926 |
4.926 |
10.469 |
90.0 |
90.0 |
90.0 |
DFT |
32.515 |
5.001 |
5.001 |
10.401 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.7 |
14.8 |
25.6 |
0.0 |
0.0 |
0.0 |
14.8 |
64.7 |
25.6 |
0.0 |
0.0 |
0.0 |
25.6 |
25.6 |
47.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.338 |
4.135 |
4.135 |
4.135 |
90.0 |
90.0 |
90.0 |
DFT |
35.501 |
4.141 |
4.141 |
4.141 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.2 |
36.5 |
36.5 |
0.0 |
0.0 |
0.0 |
36.5 |
41.2 |
36.5 |
0.0 |
0.0 |
0.0 |
36.5 |
36.5 |
41.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.638 |
5.412 |
5.412 |
5.412 |
90.0 |
90.0 |
90.0 |
DFT |
40.046 |
5.431 |
5.431 |
5.431 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.0 |
18.9 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
45.0 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
18.9 |
45.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.423 |
5.353 |
5.353 |
8.673 |
90.0 |
90.0 |
90.0 |
DFT |
41.633 |
5.353 |
5.353 |
8.716 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.8 |
23.0 |
19.2 |
0.0 |
0.0 |
0.0 |
23.0 |
32.8 |
19.2 |
0.0 |
0.0 |
0.0 |
19.2 |
19.2 |
60.4 |
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 |
15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.472 |
4.95 |
4.95 |
20.548 |
90.0 |
90.0 |
90.0 |
DFT |
32.258 |
5.024 |
5.024 |
20.445 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.6 |
7.6 |
14.8 |
0.0 |
0.0 |
0.0 |
7.6 |
58.6 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
14.8 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.052 |
6.607 |
6.607 |
6.607 |
90.0 |
90.0 |
90.0 |
DFT |
36.888 |
6.658 |
6.658 |
6.658 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.6 |
28.1 |
28.1 |
0.0 |
0.0 |
0.0 |
28.1 |
24.6 |
28.1 |
0.0 |
0.0 |
0.0 |
28.1 |
28.1 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-116910.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-116910.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-116910.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.564 |
9.003 |
9.003 |
4.882 |
90.0 |
90.0 |
90.0 |
DFT |
39.243 |
8.931 |
8.931 |
4.92 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.9 |
30.8 |
25.4 |
0.0 |
0.0 |
0.0 |
30.8 |
49.9 |
25.4 |
0.0 |
0.0 |
0.0 |
25.4 |
25.4 |
25.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.804 |
7.778 |
7.778 |
5.925 |
90.0 |
90.0 |
120.0 |
DFT |
39.903 |
7.769 |
7.769 |
6.107 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45362.4 |
22676.7 |
22836.6 |
0.0 |
0.0 |
22660.1 |
22676.7 |
29.5 |
22678.4 |
0.0 |
0.0 |
22659.7 |
22836.6 |
22678.4 |
356.0 |
0.0 |
0.0 |
155.7 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
22660.1 |
22659.7 |
155.7 |
0.0 |
0.0 |
10.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.015 |
4.917 |
17.885 |
7.372 |
90.0 |
90.0 |
90.0 |
DFT |
36.636 |
4.904 |
18.423 |
7.299 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.9 |
19.9 |
17.7 |
0.0 |
0.0 |
0.0 |
19.9 |
28.6 |
12.9 |
0.0 |
0.0 |
0.0 |
17.7 |
12.9 |
45.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.2 |
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 |
14.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.947 |
5.03 |
5.03 |
7.814 |
90.0 |
90.0 |
90.0 |
DFT |
36.852 |
5.128 |
5.128 |
8.408 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.5 |
16.1 |
21.2 |
0.0 |
0.0 |
0.0 |
16.1 |
46.5 |
21.2 |
0.0 |
0.0 |
0.0 |
21.2 |
21.2 |
70.2 |
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 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.666 |
7.611 |
7.344 |
5.501 |
90.0 |
90.0 |
118.84 |
DFT |
32.785 |
7.148 |
7.148 |
5.927 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.2 |
30.9 |
20.0 |
0.0 |
0.0 |
3.0 |
30.9 |
37.7 |
19.7 |
0.0 |
0.0 |
-1.8 |
20.0 |
19.7 |
50.4 |
0.0 |
0.0 |
0.2 |
0.0 |
0.0 |
0.0 |
17.2 |
0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
18.1 |
0.0 |
3.0 |
-1.8 |
0.2 |
0.0 |
0.0 |
6.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.347 |
7.239 |
7.239 |
11.406 |
90.0 |
90.0 |
120.0 |
DFT |
32.496 |
7.173 |
7.173 |
11.668 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.6 |
11.5 |
13.3 |
0.0 |
0.0 |
0.0 |
11.5 |
39.6 |
13.3 |
0.0 |
0.0 |
0.0 |
13.3 |
13.3 |
45.1 |
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 |
14.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.088 |
8.111 |
8.111 |
4.878 |
90.0 |
90.0 |
90.0 |
DFT |
33.272 |
8.436 |
8.436 |
4.675 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.6 |
25.1 |
18.8 |
0.0 |
0.0 |
-3.0 |
25.1 |
38.6 |
18.8 |
0.0 |
0.0 |
3.0 |
18.8 |
18.8 |
32.9 |
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 |
-3.0 |
3.0 |
0.0 |
0.0 |
0.0 |
5.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
42.021 |
7.207 |
10.674 |
8.008 |
90.0 |
90.0 |
125.06 |
DFT |
42.809 |
7.266 |
7.266 |
11.237 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.8 |
24.9 |
15.5 |
0.0 |
0.0 |
4.4 |
24.9 |
44.1 |
14.8 |
0.0 |
0.0 |
-0.2 |
15.5 |
14.8 |
39.3 |
0.0 |
0.0 |
-4.1 |
0.0 |
0.0 |
0.0 |
13.4 |
-5.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.3 |
10.0 |
0.0 |
4.4 |
-0.2 |
-4.1 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.052 |
7.068 |
5.218 |
9.205 |
90.0 |
90.0 |
111.66 |
DFT |
34.458 |
6.213 |
6.213 |
9.276 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.4 |
-7140.0 |
23.4 |
21.4 |
-9.3 |
19.4 |
-7140.0 |
-4285.5 |
-18843.8 |
435.9 |
1127.4 |
-2382.6 |
23.4 |
-18843.8 |
57.8 |
-1.9 |
-5.1 |
2.6 |
21.4 |
435.9 |
-1.9 |
1717.5 |
3165.7 |
-22.1 |
-9.3 |
1127.4 |
-5.1 |
3165.7 |
4486.3 |
7.6 |
19.4 |
-2382.6 |
2.6 |
-22.1 |
7.6 |
-19.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.368 |
8.193 |
8.193 |
8.193 |
90.0 |
90.0 |
90.0 |
DFT |
33.565 |
8.128 |
8.128 |
8.128 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.4 |
46.5 |
46.5 |
0.0 |
0.0 |
0.0 |
46.5 |
51.4 |
46.5 |
0.0 |
0.0 |
0.0 |
46.5 |
46.5 |
51.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.372 |
6.245 |
5.151 |
7.037 |
90.0 |
90.0 |
114.36 |
DFT |
34.085 |
5.816 |
5.816 |
6.982 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.4 |
19.8 |
19.5 |
0.0 |
0.0 |
-1.5 |
19.8 |
64.1 |
23.8 |
0.0 |
0.0 |
6.8 |
19.5 |
23.8 |
70.0 |
0.0 |
0.0 |
-2.4 |
0.0 |
0.0 |
0.0 |
20.9 |
-2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.0 |
17.4 |
0.0 |
-1.5 |
6.8 |
-2.4 |
0.0 |
0.0 |
23.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.735 |
4.972 |
4.972 |
4.972 |
90.0 |
90.0 |
90.0 |
DFT |
32.124 |
5.046 |
5.046 |
5.046 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.9 |
2.9 |
2.9 |
0.0 |
0.0 |
0.0 |
2.9 |
54.9 |
2.9 |
0.0 |
0.0 |
0.0 |
2.9 |
2.9 |
54.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.014 |
4.075 |
4.075 |
10.571 |
90.0 |
90.0 |
120.0 |
DFT |
38.017 |
4.087 |
4.087 |
10.512 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.7 |
26.6 |
31.9 |
0.0 |
0.0 |
0.0 |
26.6 |
31.7 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
31.9 |
90.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
42.225 |
5.402 |
5.402 |
11.577 |
90.0 |
90.0 |
90.0 |
DFT |
40.785 |
5.503 |
5.503 |
10.773 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.7 |
54.8 |
17.2 |
0.0 |
0.0 |
0.0 |
54.8 |
16.7 |
17.2 |
0.0 |
0.0 |
0.0 |
17.2 |
17.2 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.779 |
10.031 |
10.031 |
3.655 |
90.0 |
90.0 |
90.0 |
DFT |
37.377 |
9.629 |
9.629 |
4.032 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-196.7 |
254.7 |
20.0 |
0.0 |
0.0 |
0.0 |
254.7 |
-196.7 |
20.0 |
0.0 |
0.0 |
0.0 |
20.0 |
20.0 |
72.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.4 |
6.664 |
6.664 |
11.046 |
90.0 |
90.0 |
120.0 |
DFT |
35.009 |
6.649 |
6.649 |
10.972 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.5 |
16.3 |
18.6 |
0.0 |
0.0 |
0.0 |
16.3 |
39.5 |
18.6 |
0.0 |
0.0 |
0.0 |
18.6 |
18.6 |
46.4 |
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 |
8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.07 |
7.41 |
5.585 |
9.643 |
90.0 |
90.0 |
112.14 |
DFT |
39.08 |
6.375 |
6.375 |
9.994 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.0 |
15.4 |
10.9 |
0.0 |
0.0 |
-7.9 |
15.4 |
44.1 |
13.3 |
0.0 |
0.0 |
3.9 |
10.9 |
13.3 |
48.4 |
0.0 |
0.0 |
-1.2 |
0.0 |
0.0 |
0.0 |
-9822.7 |
-16987.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-16987.1 |
-24143.2 |
0.0 |
-7.9 |
3.9 |
-1.2 |
0.0 |
0.0 |
12.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.053 |
8.324 |
8.324 |
8.324 |
90.0 |
90.0 |
90.0 |
DFT |
36.825 |
8.383 |
8.383 |
8.383 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
11.4 |
19.0 |
19.0 |
0.0 |
0.0 |
0.0 |
19.0 |
11.4 |
19.0 |
0.0 |
0.0 |
0.0 |
19.0 |
19.0 |
11.4 |
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 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.148 |
7.709 |
7.709 |
12.17 |
90.0 |
90.0 |
120.0 |
DFT |
39.915 |
7.705 |
7.705 |
12.42 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.6 |
17.5 |
17.7 |
0.0 |
0.0 |
0.0 |
17.5 |
51.6 |
17.7 |
0.0 |
0.0 |
0.0 |
17.7 |
17.7 |
50.2 |
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 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.026 |
5.439 |
5.439 |
21.646 |
90.0 |
90.0 |
90.0 |
DFT |
40.873 |
5.514 |
5.514 |
21.509 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.1 |
33.0 |
18.3 |
0.0 |
0.0 |
0.0 |
33.0 |
37.1 |
18.3 |
0.0 |
0.0 |
0.0 |
18.3 |
18.3 |
26.3 |
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 |
22.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.817 |
3.761 |
3.761 |
4.781 |
90.0 |
90.0 |
90.0 |
DFT |
34.595 |
3.777 |
3.777 |
4.85 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.9 |
10.1 |
25.0 |
0.0 |
0.0 |
0.0 |
10.1 |
51.9 |
25.0 |
0.0 |
0.0 |
0.0 |
25.0 |
25.0 |
50.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.202 |
8.632 |
8.632 |
8.632 |
90.0 |
90.0 |
90.0 |
DFT |
41.798 |
8.745 |
8.745 |
8.745 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
8.6 |
5.2 |
5.2 |
0.0 |
0.0 |
0.0 |
5.2 |
8.6 |
5.2 |
0.0 |
0.0 |
0.0 |
5.2 |
5.2 |
8.6 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |