pair-60 (Mg-Ti-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Mg |
0.5714 |
-0.0094 |
icsd-629406-10-[Cu4Ti3] |
1.0 |
0.0 |
Ti |
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-97006-10-[InMg2] |
-4.81171 |
-4.81297 |
icsd-58745-01-[Fe6Ge6Mg] |
-4.7163 |
-4.68746 |
icsd-105521-10-[Al5W] |
-4.56032 |
-4.56265 |
icsd-167735-10-[Ru2B3] |
-4.48116 |
-4.48081 |
icsd-107998-10-[MoNi4] |
-4.45153 |
-4.44915 |
icsd-150584-10-[Fe13Ge3] |
-4.40206 |
-4.39226 |
icsd-420250-01-[LiPd2Tl] |
-4.21598 |
-4.21631 |
icsd-105191-01-[Al3Ti] |
-4.21598 |
-4.21631 |
icsd-260285-01-[UCl3] |
-4.21342 |
-4.21329 |
icsd-104506-01-[Ni3Sn] |
-4.2134 |
-4.21329 |
icsd-640726-10-[CuSmP2] |
-4.21105 |
-4.21181 |
icsd-416747-01-[Al3Zr] |
-4.21105 |
-4.21181 |
icsd-643301-01-[Au3Cd] |
-4.21105 |
-4.21181 |
icsd-649037-01-[Ni3Ti] |
-4.20862 |
-4.20495 |
icsd-609153-01-[AlPt3] |
-4.20584 |
-4.2055 |
icsd-69199-01-[U3Si] |
-4.20584 |
-4.20551 |
icsd-181127-10-[Auricupride-AuCu3] |
-4.20584 |
-4.2055 |
icsd-648572-01-[CuInPt2] |
-4.20584 |
-4.2055 |
icsd-99787-10-[Fe3Pt] |
-4.20584 |
-4.2055 |
icsd-648748-10-[Pd4Se] |
-4.18996 |
-4.1949 |
icsd-42773-10-[IrGe4] |
-4.15103 |
-4.27584 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-4.10767 |
-4.10608 |
icsd-189695-01-[CuHg2Ti] |
-4.10767 |
-4.10608 |
icsd-58607-10-[Au2Ti] |
-4.0269 |
-4.02572 |
icsd-58471-01-[CuZr2] |
-4.0267 |
-4.02571 |
icsd-652553-10-[AlCr2-MoSi2] |
-4.02669 |
-4.02572 |
icsd-155842-10-[Co5Fe11] |
-3.9634 |
-3.96049 |
icsd-69557-10-[CdI2(hP9)] |
-3.91684 |
-3.91724 |
icsd-611176-01-[Fe2P] |
-3.87115 |
-3.89557 |
icsd-105726-01-[Pd5Ti3] |
-3.81171 |
-3.8118 |
icsd-246555-10-[Co2Nd] |
-3.78994 |
-3.79068 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.78402 |
-3.78379 |
icsd-635642-01-[Hg5Mn2] |
-3.77317 |
-3.78537 |
icsd-161133-10-[Fe2Si(HT)] |
-3.76775 |
-3.76445 |
icsd-105948-01-[InNi2] |
-3.76774 |
-3.76445 |
icsd-16504-01-[CrSi2] |
-3.73927 |
-3.73873 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.69659 |
-3.70105 |
icsd-629380-10-[Al3Os2] |
-3.68645 |
-3.68431 |
icsd-409859-10-[La2Sb] |
-3.68023 |
-3.67862 |
icsd-629406-10-[Cu4Ti3] |
-3.66365 |
-3.66092 |
icsd-635208-10-[CoGa3] |
-3.63685 |
-3.63645 |
icsd-103995-01-[Ga3Ti2] |
-3.59877 |
-3.60067 |
icsd-5258-01-[FeSi2] |
-3.58895 |
-3.58846 |
icsd-659829-01-[Al2Li3] |
-3.56101 |
-3.56263 |
icsd-30446-01-[Fe2B] |
-3.55547 |
-3.55578 |
icsd-655706-10-[Cu2Te(HT)] |
-3.54036 |
-3.53926 |
icsd-239-10-[Cu3Se2] |
-3.53434 |
-3.53305 |
icsd-59586-01-[Pd5Th3] |
-3.52576 |
-3.5248 |
icsd-639879-10-[In5In4] |
-3.38696 |
-3.38647 |
icsd-108762-10-[Hg4Pt] |
-3.34576 |
-3.34633 |
icsd-639148-10-[NiHg4] |
-3.34576 |
-3.34633 |
icsd-424636-10-[MnGa4] |
-3.34576 |
-3.34633 |
icsd-639227-10-[Si2U3] |
-3.3313 |
-3.33045 |
icsd-100654-01-[BiSe] |
-3.25766 |
-3.25801 |
icsd-659806-01-[GeTe(subcell)] |
-3.2218 |
-3.22102 |
icsd-639037-01-[HgIn] |
-3.2218 |
-3.22102 |
icsd-52294-01-[GeTe(supercell)] |
-3.2218 |
-3.22102 |
icsd-168897-01-[LaI] |
-3.22115 |
-3.21965 |
icsd-626692-01-[Nickeline-NiAs] |
-3.22114 |
-3.21965 |
icsd-611618-01-[TiAs] |
-3.22053 |
-3.2202 |
icsd-618702-01-[ScTe] |
-3.22053 |
-3.22021 |
icsd-644708-01-[WC] |
-3.19755 |
-3.19782 |
icsd-659856-01-[LiPt] |
-3.19754 |
-3.19782 |
icsd-106325-01-[BiIn] |
-3.18556 |
-3.18477 |
icsd-633467-01-[FeSe(tP2)] |
-3.18556 |
-3.18478 |
icsd-59508-01-[AuCu] |
-3.18555 |
-3.18478 |
icsd-108707-01-[HgMn] |
-3.18555 |
-3.18478 |
icsd-42428-01-[Fe3Pt] |
-3.18554 |
-3.18477 |
icsd-102712-01-[CoU] |
-3.14279 |
-3.14376 |
icsd-650527-01-[CsCl] |
-3.14273 |
-3.14375 |
icsd-16606-01-[Nb3Te4] |
-3.13709 |
-3.12996 |
icsd-105636-01-[PbU] |
-3.12996 |
-3.13003 |
icsd-611457-01-[NbAs] |
-3.12996 |
-3.13003 |
icsd-618295-01-[MoC1-x] |
-3.12199 |
-3.12135 |
icsd-106786-10-[Hg2Pt] |
-3.12118 |
-3.12152 |
icsd-185626-10-[Al3Ni2] |
-3.095 |
-3.09183 |
icsd-629406-01-[Cu4Ti3] |
-3.06594 |
-3.06141 |
icsd-169457-10-[ZrH2] |
-3.0509 |
-3.05107 |
icsd-248490-10-[Pt2Si] |
-3.05078 |
-3.05105 |
icsd-638227-10-[Fluorite-CaF2] |
-3.05078 |
-3.05105 |
icsd-240119-01-[AlLi] |
-3.04363 |
-3.04521 |
icsd-103775-01-[NaTl] |
-3.04362 |
-3.04521 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.96489 |
-2.96265 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.96203 |
-2.96282 |
icsd-16606-10-[Nb3Te4] |
-2.93126 |
-2.96113 |
icsd-73839-10-[Ni3S2] |
-2.92936 |
-2.92541 |
icsd-239-01-[Cu3Se2] |
-2.91867 |
-2.91846 |
icsd-262070-01-[AlLi(hP8)] |
-2.91374 |
-2.91542 |
icsd-639879-01-[In5In4] |
-2.89614 |
-2.89662 |
icsd-629380-01-[Al3Os2] |
-2.86018 |
-2.86008 |
icsd-103995-10-[Ga3Ti2] |
-2.83539 |
-2.83516 |
icsd-105726-10-[Pd5Ti3] |
-2.78053 |
-2.78037 |
icsd-659829-10-[Al2Li3] |
-2.7781 |
-2.77892 |
icsd-55492-01-[BaPt] |
-2.72006 |
-2.7194 |
icsd-639227-01-[Si2U3] |
-2.69238 |
-2.69242 |
icsd-58471-10-[CuZr2] |
-2.64854 |
-2.64835 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.64848 |
-2.64835 |
icsd-58607-01-[Au2Ti] |
-2.64846 |
-2.64834 |
icsd-69557-01-[CdI2(hP9)] |
-2.61719 |
-2.61688 |
icsd-59586-10-[Pd5Th3] |
-2.61158 |
-2.61208 |
icsd-185626-01-[Al3Ni2] |
-2.57517 |
-2.57246 |
icsd-5258-10-[FeSi2] |
-2.51191 |
-2.51148 |
icsd-42472-01-[CoO] |
-2.51043 |
-2.51051 |
icsd-181788-01-[NaCl] |
-2.51043 |
-2.51051 |
icsd-161109-01-[CoSn] |
-2.50465 |
-2.50465 |
icsd-161133-01-[Fe2Si(HT)] |
-2.50325 |
-2.50363 |
icsd-105948-10-[InNi2] |
-2.50324 |
-2.50363 |
icsd-155842-01-[Co5Fe11] |
-2.50255 |
-2.50714 |
icsd-611176-10-[Fe2P] |
-2.48278 |
-2.46711 |
icsd-30446-10-[Fe2B] |
-2.47437 |
-2.47269 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.41357 |
-2.41202 |
icsd-16504-10-[CrSi2] |
-2.39744 |
-2.39713 |
icsd-246555-01-[Co2Nd] |
-2.39364 |
-2.39467 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.36656 |
-2.36552 |
icsd-409859-01-[La2Sb] |
-2.32747 |
-2.32695 |
icsd-635642-10-[Hg5Mn2] |
-2.32167 |
-2.32166 |
icsd-609153-10-[AlPt3] |
-2.30483 |
-2.30366 |
icsd-648572-10-[CuInPt2] |
-2.30474 |
-2.30369 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.30474 |
-2.30369 |
icsd-99787-01-[Fe3Pt] |
-2.30471 |
-2.30368 |
icsd-69199-10-[U3Si] |
-2.30471 |
-2.30368 |
icsd-73839-01-[Ni3S2] |
-2.29823 |
-2.29694 |
icsd-104506-10-[Ni3Sn] |
-2.29667 |
-2.30101 |
icsd-260285-10-[UCl3] |
-2.29665 |
-2.30101 |
icsd-649037-10-[Ni3Ti] |
-2.28981 |
-2.30081 |
icsd-643301-10-[Au3Cd] |
-2.26141 |
-2.27581 |
icsd-416747-10-[Al3Zr] |
-2.26083 |
-2.27581 |
icsd-640726-01-[CuSmP2] |
-2.26083 |
-2.27581 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.24939 |
-2.24961 |
icsd-189695-10-[CuHg2Ti] |
-2.24939 |
-2.24961 |
icsd-105191-10-[Al3Ti] |
-2.24929 |
-2.24963 |
icsd-420250-10-[LiPd2Tl] |
-2.24929 |
-2.24963 |
icsd-106786-01-[Hg2Pt] |
-2.22744 |
-2.22869 |
icsd-655706-01-[Cu2Te(HT)] |
-2.19562 |
-2.1948 |
icsd-167735-01-[Ru2B3] |
-2.17633 |
-2.17576 |
icsd-635208-01-[CoGa3] |
-2.12139 |
-2.1227 |
icsd-107998-01-[MoNi4] |
-2.06952 |
-2.06826 |
icsd-150584-01-[Fe13Ge3] |
-2.06265 |
-2.06448 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.99944 |
-1.99844 |
icsd-105521-01-[Al5W] |
-1.96682 |
-1.96882 |
icsd-42773-01-[IrGe4] |
-1.96541 |
-1.96278 |
icsd-169457-01-[ZrH2] |
-1.93775 |
-1.93784 |
icsd-638227-01-[Fluorite-CaF2] |
-1.93772 |
-1.93787 |
icsd-248490-01-[Pt2Si] |
-1.93772 |
-1.93784 |
icsd-648748-01-[Pd4Se] |
-1.92978 |
-1.92927 |
icsd-97006-01-[InMg2] |
-1.82447 |
-1.82479 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.60289 |
-1.6115 |
icsd-639148-01-[NiHg4] |
-1.54788 |
-1.54817 |
icsd-108762-01-[Hg4Pt] |
-1.54788 |
-1.54817 |
icsd-424636-01-[MnGa4] |
-1.54788 |
-1.54817 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.88 |
3.355 |
3.355 |
3.355 |
90.0 |
90.0 |
90.0 |
DFT |
18.792 |
3.35 |
3.35 |
3.35 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.2 |
105.7 |
105.7 |
0.0 |
0.0 |
0.0 |
105.7 |
75.2 |
105.7 |
0.0 |
0.0 |
0.0 |
105.7 |
105.7 |
75.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.834 |
4.865 |
4.865 |
5.806 |
90.0 |
90.0 |
120.0 |
DFT |
19.803 |
4.845 |
4.845 |
5.844 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
148.5 |
47.9 |
16.1 |
0.0 |
0.0 |
0.0 |
47.9 |
148.5 |
16.1 |
0.0 |
0.0 |
0.0 |
16.1 |
16.1 |
325.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.017 |
2.9 |
2.9 |
5.222 |
90.0 |
90.0 |
120.0 |
DFT |
18.999 |
2.897 |
2.897 |
5.229 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
131.4 |
113.5 |
18.9 |
0.0 |
0.0 |
0.0 |
113.5 |
131.4 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
18.9 |
135.8 |
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 |
8.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.637 |
6.753 |
6.753 |
4.525 |
90.0 |
90.0 |
90.0 |
DFT |
21.236 |
6.821 |
6.821 |
4.564 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.7 |
17.4 |
6.9 |
0.0 |
0.0 |
-25.0 |
17.4 |
63.7 |
6.9 |
0.0 |
0.0 |
25.0 |
6.9 |
6.9 |
54.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.5 |
0.0 |
-25.0 |
25.0 |
0.0 |
0.0 |
0.0 |
36.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.522 |
4.053 |
4.053 |
8.532 |
90.0 |
90.0 |
90.0 |
DFT |
17.799 |
4.107 |
4.107 |
8.444 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
147.6 |
91.3 |
157.0 |
0.0 |
0.0 |
0.0 |
91.3 |
147.6 |
157.0 |
0.0 |
0.0 |
0.0 |
157.0 |
157.0 |
304.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
84.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
84.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
114.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.88 |
3.355 |
3.355 |
3.355 |
90.0 |
90.0 |
90.0 |
DFT |
18.774 |
3.349 |
3.349 |
3.349 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.2 |
105.7 |
105.7 |
0.0 |
0.0 |
0.0 |
105.7 |
75.2 |
105.7 |
0.0 |
0.0 |
0.0 |
105.7 |
105.7 |
75.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.414 |
4.338 |
4.338 |
4.338 |
90.0 |
90.0 |
90.0 |
DFT |
20.523 |
4.346 |
4.346 |
4.346 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.9 |
45.1 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
101.9 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
45.1 |
101.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.015 |
3.728 |
3.728 |
9.503 |
90.0 |
90.0 |
90.0 |
DFT |
22.095 |
3.731 |
3.731 |
9.526 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-208353.0 |
208460.1 |
26.3 |
-8184.8 |
0.0 |
0.0 |
208460.1 |
-208353.0 |
26.3 |
96021.4 |
0.0 |
0.0 |
26.3 |
26.3 |
53.2 |
-95369.1 |
0.0 |
0.0 |
-8184.8 |
96021.4 |
-95369.1 |
-12.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.596 |
4.115 |
4.115 |
16.626 |
90.0 |
90.0 |
90.0 |
DFT |
17.753 |
4.125 |
4.125 |
16.691 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.2 |
81.2 |
101.7 |
0.0 |
0.0 |
0.0 |
81.2 |
132.2 |
101.7 |
0.0 |
0.0 |
0.0 |
101.7 |
101.7 |
206.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
82.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
82.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
95.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.436 |
5.377 |
5.377 |
5.377 |
90.0 |
90.0 |
90.0 |
DFT |
19.512 |
5.384 |
5.384 |
5.384 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.1 |
155.4 |
155.4 |
0.0 |
0.0 |
0.0 |
155.4 |
20.1 |
155.4 |
0.0 |
0.0 |
0.0 |
155.4 |
155.4 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-19.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-19.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.311 |
8.503 |
8.503 |
2.948 |
90.0 |
90.0 |
90.0 |
DFT |
21.0 |
8.187 |
8.187 |
3.133 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.2 |
58.7 |
55.3 |
0.0 |
0.0 |
0.0 |
58.7 |
66.2 |
55.3 |
0.0 |
0.0 |
0.0 |
55.3 |
55.3 |
100.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.207 |
6.221 |
6.221 |
4.823 |
90.0 |
90.0 |
120.0 |
DFT |
20.459 |
6.191 |
6.191 |
4.93 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.1 |
25.2 |
20.6 |
0.0 |
0.0 |
0.0 |
25.2 |
75.1 |
20.6 |
0.0 |
0.0 |
0.0 |
20.6 |
20.6 |
118.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.122 |
2.791 |
14.067 |
8.308 |
90.0 |
90.0 |
90.0 |
DFT |
18.631 |
2.81 |
14.566 |
8.193 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
271.4 |
70.8 |
62.7 |
0.0 |
0.0 |
0.0 |
70.8 |
222.9 |
126.3 |
0.0 |
0.0 |
0.0 |
62.7 |
126.3 |
287.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3135.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.828 |
3.922 |
3.922 |
7.735 |
90.0 |
90.0 |
90.0 |
DFT |
19.513 |
3.978 |
3.978 |
7.398 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
192.4 |
147.0 |
152.9 |
0.0 |
0.0 |
0.0 |
147.0 |
192.4 |
152.9 |
0.0 |
0.0 |
0.0 |
152.9 |
152.9 |
209.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.705 |
5.891 |
5.891 |
4.713 |
90.0 |
90.0 |
120.0 |
DFT |
17.833 |
5.898 |
5.898 |
4.736 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
204.2 |
76.8 |
82.1 |
0.0 |
0.0 |
0.0 |
76.8 |
204.2 |
82.1 |
0.0 |
0.0 |
0.0 |
82.1 |
82.1 |
240.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.566 |
5.867 |
5.867 |
9.428 |
90.0 |
90.0 |
120.0 |
DFT |
17.804 |
5.884 |
5.884 |
9.5 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
170.0 |
69.5 |
46.0 |
0.0 |
0.0 |
0.0 |
69.5 |
170.0 |
46.0 |
0.0 |
0.0 |
0.0 |
46.0 |
46.0 |
195.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.813 |
8.678 |
8.678 |
2.872 |
90.0 |
90.0 |
120.0 |
DFT |
20.377 |
8.541 |
8.541 |
2.903 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
212.8 |
77.6 |
61.3 |
0.0 |
0.0 |
0.0 |
77.6 |
212.8 |
61.3 |
0.0 |
0.0 |
0.0 |
61.3 |
61.3 |
237.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.188 |
7.127 |
7.127 |
3.581 |
90.0 |
90.0 |
90.0 |
DFT |
17.893 |
6.936 |
6.936 |
3.719 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
221.6 |
124.6 |
196.3 |
0.0 |
0.0 |
8.9 |
124.6 |
221.6 |
196.3 |
0.0 |
0.0 |
-8.9 |
196.3 |
196.3 |
241.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
116.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
116.9 |
0.0 |
8.9 |
-8.9 |
0.0 |
0.0 |
0.0 |
77.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.373 |
5.569 |
5.569 |
9.101 |
90.0 |
90.0 |
120.0 |
DFT |
20.487 |
5.681 |
5.681 |
8.795 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
131.0 |
62.2 |
28.8 |
0.0 |
0.0 |
0.0 |
62.2 |
131.0 |
28.8 |
0.0 |
0.0 |
0.0 |
28.8 |
28.8 |
76.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.192 |
5.093 |
5.093 |
7.288 |
90.0 |
90.0 |
120.0 |
DFT |
18.448 |
5.124 |
5.124 |
7.301 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.2 |
83.1 |
62.3 |
0.0 |
0.0 |
0.0 |
83.1 |
106.2 |
62.0 |
0.0 |
0.0 |
0.0 |
62.3 |
62.0 |
128.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-79.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-79.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.868 |
6.588 |
6.588 |
6.588 |
90.0 |
90.0 |
90.0 |
DFT |
17.797 |
6.579 |
6.579 |
6.579 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.1 |
201.7 |
201.7 |
0.0 |
0.0 |
0.0 |
201.7 |
91.1 |
201.7 |
0.0 |
0.0 |
0.0 |
201.7 |
201.7 |
91.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.342 |
4.767 |
4.593 |
5.736 |
90.0 |
90.0 |
118.8 |
DFT |
18.224 |
4.691 |
4.691 |
5.738 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
191.3 |
132.6 |
91.6 |
0.0 |
0.0 |
2.5 |
132.6 |
172.8 |
83.2 |
0.0 |
0.0 |
12.1 |
91.6 |
83.2 |
276.1 |
0.0 |
0.0 |
6.7 |
0.0 |
0.0 |
0.0 |
26.8 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
32.5 |
0.0 |
2.5 |
12.1 |
6.7 |
0.0 |
0.0 |
20.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.894 |
4.152 |
4.152 |
4.152 |
90.0 |
90.0 |
90.0 |
DFT |
17.759 |
4.142 |
4.142 |
4.142 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.2 |
15.6 |
15.6 |
0.0 |
0.0 |
0.0 |
15.6 |
107.2 |
15.6 |
0.0 |
0.0 |
0.0 |
15.6 |
15.6 |
107.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.753 |
2.902 |
2.902 |
10.285 |
90.0 |
90.0 |
120.0 |
DFT |
19.018 |
2.912 |
2.912 |
10.358 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
162.7 |
60.5 |
22.5 |
0.0 |
0.0 |
0.0 |
60.5 |
162.7 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
22.5 |
231.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.314 |
4.903 |
4.903 |
6.76 |
90.0 |
90.0 |
90.0 |
DFT |
20.45 |
4.877 |
4.877 |
6.879 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
105.3 |
-18.0 |
43.5 |
0.0 |
0.0 |
0.0 |
-18.0 |
105.3 |
43.5 |
0.0 |
0.0 |
0.0 |
43.5 |
43.5 |
74.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-16.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.545 |
7.666 |
7.666 |
3.156 |
90.0 |
90.0 |
90.0 |
DFT |
18.924 |
7.77 |
7.77 |
3.135 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51158.4 |
-50985.6 |
66.1 |
0.0 |
0.0 |
-6.1 |
-50985.6 |
51158.4 |
66.1 |
0.0 |
0.0 |
15202.4 |
66.1 |
66.1 |
185.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.9 |
0.0 |
-6.1 |
15202.4 |
0.0 |
0.0 |
0.0 |
50.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.806 |
5.423 |
5.423 |
8.862 |
90.0 |
90.0 |
120.0 |
DFT |
19.069 |
5.407 |
5.407 |
9.038 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.0 |
39.0 |
74.0 |
0.0 |
0.0 |
0.0 |
39.0 |
101.0 |
74.0 |
0.0 |
0.0 |
0.0 |
74.0 |
74.0 |
167.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.535 |
5.269 |
5.269 |
7.688 |
90.0 |
90.0 |
120.0 |
DFT |
20.506 |
5.237 |
5.237 |
7.77 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.9 |
49.1 |
50.8 |
0.0 |
0.0 |
-0.2 |
49.1 |
86.8 |
55.2 |
0.0 |
0.0 |
0.0 |
50.8 |
55.2 |
195.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-216.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-216.3 |
0.0 |
-0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.371 |
6.767 |
6.767 |
6.767 |
90.0 |
90.0 |
90.0 |
DFT |
19.373 |
6.768 |
6.768 |
6.768 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.4 |
73.1 |
73.1 |
0.0 |
0.0 |
0.0 |
73.1 |
23.4 |
73.1 |
0.0 |
0.0 |
0.0 |
73.1 |
73.1 |
23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.15 |
6.157 |
6.157 |
9.821 |
90.0 |
90.0 |
120.0 |
DFT |
20.505 |
6.158 |
6.158 |
9.99 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
105.1 |
53.0 |
24.5 |
0.0 |
0.0 |
0.0 |
53.0 |
105.1 |
24.5 |
0.0 |
0.0 |
0.0 |
24.5 |
24.5 |
145.8 |
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 |
26.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.314 |
4.65 |
4.65 |
15.03 |
90.0 |
90.0 |
90.0 |
DFT |
20.521 |
4.575 |
4.575 |
15.684 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.3 |
35.5 |
47.3 |
0.0 |
0.0 |
0.0 |
35.5 |
116.3 |
47.3 |
0.0 |
0.0 |
0.0 |
47.3 |
47.3 |
66.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.011 |
2.97 |
2.97 |
4.312 |
90.0 |
90.0 |
90.0 |
DFT |
19.005 |
2.906 |
2.906 |
4.501 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
172.9 |
28.8 |
56.6 |
0.0 |
0.0 |
0.0 |
28.8 |
172.9 |
56.6 |
0.0 |
0.0 |
0.0 |
56.6 |
56.6 |
155.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
97.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
97.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.276 |
6.871 |
6.871 |
6.871 |
90.0 |
90.0 |
90.0 |
DFT |
20.402 |
6.885 |
6.885 |
6.885 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.6 |
46.2 |
46.2 |
0.0 |
0.0 |
0.0 |
46.2 |
30.6 |
46.2 |
0.0 |
0.0 |
0.0 |
46.2 |
46.2 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.8 |