pair-60 (Al-Ba-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Al |
0.2 |
-0.1477 |
icsd-42773-01-[IrGe4] |
0.3333 |
-0.2444 |
icsd-610464-01-[PbClF/Cu2Sb] |
0.4444 |
-0.2574 |
icsd-639879-01-[In5In4] |
1.0 |
0.0 |
Ba |
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] |
-3.26039 |
-3.28298 |
icsd-42773-01-[IrGe4] |
-3.25842 |
-3.28 |
icsd-260285-10-[UCl3] |
-3.20519 |
-3.20475 |
icsd-104506-10-[Ni3Sn] |
-3.20507 |
-3.20473 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.14933 |
-3.15018 |
icsd-150584-01-[Fe13Ge3] |
-3.14589 |
-3.14321 |
icsd-246555-01-[Co2Nd] |
-3.10841 |
-3.10835 |
icsd-107998-01-[MoNi4] |
-3.09258 |
-3.09239 |
icsd-648748-01-[Pd4Se] |
-3.0925 |
-3.09228 |
icsd-409859-01-[La2Sb] |
-3.09015 |
-3.09073 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.0724 |
-3.07253 |
icsd-640726-01-[CuSmP2] |
-3.04515 |
-3.0462 |
icsd-416747-10-[Al3Zr] |
-3.04504 |
-3.04621 |
icsd-643301-10-[Au3Cd] |
-3.04479 |
-3.04629 |
icsd-97006-01-[InMg2] |
-3.03929 |
-3.03958 |
icsd-649037-10-[Ni3Ti] |
-2.98958 |
-2.98913 |
icsd-155842-01-[Co5Fe11] |
-2.98945 |
-2.99384 |
icsd-635642-10-[Hg5Mn2] |
-2.97439 |
-2.9822 |
icsd-659829-10-[Al2Li3] |
-2.96279 |
-2.96411 |
icsd-69199-10-[U3Si] |
-2.9456 |
-2.94902 |
icsd-103995-10-[Ga3Ti2] |
-2.92793 |
-2.9288 |
icsd-59586-10-[Pd5Th3] |
-2.92358 |
-2.92418 |
icsd-639879-01-[In5In4] |
-2.91035 |
-2.91079 |
icsd-58607-01-[Au2Ti] |
-2.90955 |
-2.90968 |
icsd-58471-10-[CuZr2] |
-2.90952 |
-2.90969 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.90952 |
-2.90969 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.89402 |
-2.89375 |
icsd-189695-10-[CuHg2Ti] |
-2.89402 |
-2.89375 |
icsd-420250-10-[LiPd2Tl] |
-2.89388 |
-2.89396 |
icsd-105191-10-[Al3Ti] |
-2.89386 |
-2.89396 |
icsd-30446-10-[Fe2B] |
-2.89166 |
-2.89133 |
icsd-239-01-[Cu3Se2] |
-2.8909 |
-2.89002 |
icsd-105521-01-[Al5W] |
-2.87298 |
-2.87292 |
icsd-609153-10-[AlPt3] |
-2.85819 |
-2.85903 |
icsd-648572-10-[CuInPt2] |
-2.85819 |
-2.85882 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.85819 |
-2.85882 |
icsd-99787-01-[Fe3Pt] |
-2.85819 |
-2.85878 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.85783 |
-2.8576 |
icsd-16606-10-[Nb3Te4] |
-2.8549 |
-2.845 |
icsd-105726-10-[Pd5Ti3] |
-2.83424 |
-2.83496 |
icsd-167735-01-[Ru2B3] |
-2.83073 |
-2.83013 |
icsd-69557-01-[CdI2(hP9)] |
-2.8259 |
-2.82548 |
icsd-106786-01-[Hg2Pt] |
-2.8046 |
-2.80423 |
icsd-629380-01-[Al3Os2] |
-2.78951 |
-2.78972 |
icsd-629406-01-[Cu4Ti3] |
-2.73349 |
-2.73306 |
icsd-105948-10-[InNi2] |
-2.73291 |
-2.73319 |
icsd-161133-01-[Fe2Si(HT)] |
-2.73291 |
-2.73319 |
icsd-102712-01-[CoU] |
-2.68454 |
-2.69338 |
icsd-650527-01-[CsCl] |
-2.65954 |
-2.65862 |
icsd-59508-01-[AuCu] |
-2.65926 |
-2.65863 |
icsd-108707-01-[HgMn] |
-2.65926 |
-2.65863 |
icsd-633467-01-[FeSe(tP2)] |
-2.65926 |
-2.65863 |
icsd-106325-01-[BiIn] |
-2.65925 |
-2.6588 |
icsd-42428-01-[Fe3Pt] |
-2.65925 |
-2.65861 |
icsd-169457-01-[ZrH2] |
-2.65767 |
-2.65714 |
icsd-635208-01-[CoGa3] |
-2.64967 |
-2.65115 |
icsd-16504-10-[CrSi2] |
-2.64525 |
-2.64875 |
icsd-73839-01-[Ni3S2] |
-2.61284 |
-2.61215 |
icsd-639879-10-[In5In4] |
-2.60844 |
-2.60871 |
icsd-16606-01-[Nb3Te4] |
-2.58942 |
-2.62047 |
icsd-5258-10-[FeSi2] |
-2.56058 |
-2.56019 |
icsd-629380-10-[Al3Os2] |
-2.5439 |
-2.54353 |
icsd-639227-10-[Si2U3] |
-2.54381 |
-2.54633 |
icsd-161109-01-[CoSn] |
-2.53862 |
-2.54031 |
icsd-100654-01-[BiSe] |
-2.53783 |
-2.53652 |
icsd-611176-10-[Fe2P] |
-2.53692 |
-2.5363 |
icsd-611457-01-[NbAs] |
-2.52745 |
-2.52733 |
icsd-105636-01-[PbU] |
-2.52744 |
-2.52733 |
icsd-618295-01-[MoC1-x] |
-2.51936 |
-2.51859 |
icsd-629406-10-[Cu4Ti3] |
-2.51803 |
-2.5134 |
icsd-105726-01-[Pd5Ti3] |
-2.51428 |
-2.51523 |
icsd-639227-01-[Si2U3] |
-2.5115 |
-2.51201 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.51006 |
-2.51175 |
icsd-185626-10-[Al3Ni2] |
-2.49815 |
-2.49877 |
icsd-103995-01-[Ga3Ti2] |
-2.49011 |
-2.49109 |
icsd-262070-01-[AlLi(hP8)] |
-2.48922 |
-2.48864 |
icsd-59586-01-[Pd5Th3] |
-2.48275 |
-2.48357 |
icsd-58471-01-[CuZr2] |
-2.46661 |
-2.46664 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.46659 |
-2.46664 |
icsd-58607-10-[Au2Ti] |
-2.46659 |
-2.46664 |
icsd-240119-01-[AlLi] |
-2.43115 |
-2.43056 |
icsd-103775-01-[NaTl] |
-2.43114 |
-2.43044 |
icsd-105948-01-[InNi2] |
-2.42102 |
-2.41897 |
icsd-161133-10-[Fe2Si(HT)] |
-2.42101 |
-2.41897 |
icsd-168897-01-[LaI] |
-2.41515 |
-2.41572 |
icsd-626692-01-[Nickeline-NiAs] |
-2.41514 |
-2.41572 |
icsd-611618-01-[TiAs] |
-2.41148 |
-2.4108 |
icsd-618702-01-[ScTe] |
-2.41147 |
-2.4108 |
icsd-611176-01-[Fe2P] |
-2.40928 |
-2.42413 |
icsd-30446-01-[Fe2B] |
-2.40872 |
-2.4096 |
icsd-52294-01-[GeTe(supercell)] |
-2.40697 |
-2.40725 |
icsd-639037-01-[HgIn] |
-2.40697 |
-2.40725 |
icsd-659806-01-[GeTe(subcell)] |
-2.40697 |
-2.40725 |
icsd-239-10-[Cu3Se2] |
-2.4046 |
-2.40444 |
icsd-185626-01-[Al3Ni2] |
-2.40286 |
-2.40679 |
icsd-5258-01-[FeSi2] |
-2.39765 |
-2.39749 |
icsd-55492-01-[BaPt] |
-2.38649 |
-2.38658 |
icsd-655706-01-[Cu2Te(HT)] |
-2.38454 |
-2.38432 |
icsd-106786-10-[Hg2Pt] |
-2.38362 |
-2.38461 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.37775 |
-2.37662 |
icsd-659856-01-[LiPt] |
-2.37413 |
-2.37178 |
icsd-644708-01-[WC] |
-2.37397 |
-2.37187 |
icsd-638227-10-[Fluorite-CaF2] |
-2.36898 |
-2.36929 |
icsd-248490-10-[Pt2Si] |
-2.36893 |
-2.36927 |
icsd-169457-10-[ZrH2] |
-2.36893 |
-2.36927 |
icsd-409859-10-[La2Sb] |
-2.36656 |
-2.36847 |
icsd-659829-01-[Al2Li3] |
-2.31097 |
-2.30829 |
icsd-16504-01-[CrSi2] |
-2.29067 |
-2.2875 |
icsd-248490-01-[Pt2Si] |
-2.27558 |
-2.27565 |
icsd-638227-01-[Fluorite-CaF2] |
-2.27557 |
-2.27584 |
icsd-155842-10-[Co5Fe11] |
-2.27415 |
-2.2888 |
icsd-181788-01-[NaCl] |
-2.26824 |
-2.27166 |
icsd-42472-01-[CoO] |
-2.26823 |
-2.27167 |
icsd-635642-01-[Hg5Mn2] |
-2.24955 |
-2.25963 |
icsd-635208-10-[CoGa3] |
-2.24954 |
-2.25091 |
icsd-260285-01-[UCl3] |
-2.24242 |
-2.24086 |
icsd-104506-01-[Ni3Sn] |
-2.24242 |
-2.24083 |
icsd-107998-10-[MoNi4] |
-2.23791 |
-2.23701 |
icsd-69557-10-[CdI2(hP9)] |
-2.2299 |
-2.23085 |
icsd-649037-01-[Ni3Ti] |
-2.21387 |
-2.21325 |
icsd-648572-01-[CuInPt2] |
-2.18296 |
-2.18362 |
icsd-99787-10-[Fe3Pt] |
-2.18296 |
-2.18362 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.18296 |
-2.18362 |
icsd-609153-01-[AlPt3] |
-2.18295 |
-2.18362 |
icsd-69199-01-[U3Si] |
-2.18291 |
-2.18364 |
icsd-643301-01-[Au3Cd] |
-2.17772 |
-2.1932 |
icsd-416747-01-[Al3Zr] |
-2.17771 |
-2.1932 |
icsd-640726-10-[CuSmP2] |
-2.17771 |
-2.1932 |
icsd-105191-01-[Al3Ti] |
-2.17204 |
-2.17111 |
icsd-420250-01-[LiPd2Tl] |
-2.17204 |
-2.17111 |
icsd-189695-01-[CuHg2Ti] |
-2.1663 |
-2.16278 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.1663 |
-2.16278 |
icsd-648748-10-[Pd4Se] |
-2.15242 |
-2.15179 |
icsd-73839-10-[Ni3S2] |
-2.13018 |
-2.12909 |
icsd-42773-10-[IrGe4] |
-2.12221 |
-2.12596 |
icsd-167735-10-[Ru2B3] |
-2.10215 |
-2.10132 |
icsd-424636-10-[MnGa4] |
-2.06616 |
-2.06577 |
icsd-108762-10-[Hg4Pt] |
-2.06616 |
-2.06577 |
icsd-639148-10-[NiHg4] |
-2.06616 |
-2.06577 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.03696 |
-2.03657 |
icsd-150584-10-[Fe13Ge3] |
-2.03473 |
-2.03301 |
icsd-655706-10-[Cu2Te(HT)] |
-2.0331 |
-2.03256 |
icsd-97006-10-[InMg2] |
-2.01383 |
-2.0122 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.01231 |
-2.01164 |
icsd-105521-10-[Al5W] |
-1.98417 |
-1.98491 |
icsd-639148-01-[NiHg4] |
-1.93501 |
-1.93515 |
icsd-108762-01-[Hg4Pt] |
-1.93501 |
-1.93515 |
icsd-424636-01-[MnGa4] |
-1.93501 |
-1.93515 |
icsd-246555-10-[Co2Nd] |
-1.79362 |
-1.79352 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.72249 |
-1.706 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.734 |
8.142 |
8.142 |
8.142 |
90.0 |
90.0 |
90.0 |
DFT |
33.978 |
8.162 |
8.162 |
8.162 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-126.4 |
112.7 |
112.7 |
0.0 |
0.0 |
0.0 |
112.7 |
-126.4 |
112.7 |
0.0 |
0.0 |
0.0 |
112.7 |
112.7 |
-126.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.005 |
6.925 |
6.925 |
5.764 |
90.0 |
90.0 |
140.98 |
DFT |
28.767 |
5.428 |
5.428 |
6.764 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.1 |
0.9 |
35.4 |
0.0 |
0.0 |
5.4 |
0.9 |
113.4 |
45.4 |
0.0 |
0.0 |
23.9 |
35.4 |
45.4 |
110.1 |
0.0 |
0.0 |
4.1 |
0.0 |
0.0 |
0.0 |
39.5 |
3.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.0 |
32.0 |
0.0 |
5.4 |
23.9 |
4.1 |
0.0 |
0.0 |
34.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.825 |
4.571 |
4.571 |
4.512 |
90.0 |
90.0 |
120.0 |
DFT |
39.06 |
4.114 |
4.114 |
5.331 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.5 |
42.5 |
29.3 |
0.0 |
0.0 |
0.0 |
42.5 |
68.5 |
29.3 |
0.0 |
0.0 |
0.0 |
29.3 |
29.3 |
63.8 |
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 |
13.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.771 |
6.918 |
6.918 |
4.966 |
90.0 |
90.0 |
90.0 |
DFT |
23.788 |
6.919 |
6.919 |
4.969 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.8 |
14.8 |
41.5 |
0.0 |
0.0 |
0.0 |
14.8 |
132.8 |
41.5 |
0.0 |
0.0 |
0.0 |
41.5 |
41.5 |
63.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
43.052 |
5.56 |
5.56 |
11.14 |
90.0 |
90.0 |
90.0 |
DFT |
42.7 |
5.685 |
5.685 |
10.568 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-7.7 |
50.5 |
22.7 |
0.0 |
0.0 |
0.0 |
50.5 |
-7.7 |
22.7 |
0.0 |
0.0 |
0.0 |
22.7 |
22.7 |
47.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.364 |
4.136 |
4.136 |
4.136 |
90.0 |
90.0 |
90.0 |
DFT |
35.849 |
4.154 |
4.154 |
4.154 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.9 |
21.3 |
21.3 |
0.0 |
0.0 |
0.0 |
21.3 |
56.9 |
21.3 |
0.0 |
0.0 |
0.0 |
21.3 |
21.3 |
56.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.652 |
4.682 |
4.682 |
4.682 |
90.0 |
90.0 |
90.0 |
DFT |
25.69 |
4.684 |
4.684 |
4.684 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.3 |
31.5 |
31.5 |
0.0 |
0.0 |
0.0 |
31.5 |
50.3 |
31.5 |
0.0 |
0.0 |
0.0 |
31.5 |
31.5 |
50.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.896 |
4.715 |
4.715 |
7.8 |
90.0 |
90.0 |
90.0 |
DFT |
29.458 |
4.643 |
4.643 |
8.199 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
98.1 |
8.2 |
32.2 |
0.0 |
0.0 |
0.0 |
8.2 |
98.1 |
32.2 |
0.0 |
0.0 |
0.0 |
32.2 |
32.2 |
54.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
43.276 |
5.747 |
5.747 |
20.962 |
90.0 |
90.0 |
90.0 |
DFT |
43.56 |
5.84 |
5.84 |
20.438 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.8 |
1.5 |
1.6 |
0.0 |
0.0 |
0.0 |
1.5 |
23.8 |
1.6 |
0.0 |
0.0 |
0.0 |
1.6 |
1.6 |
2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.374 |
6.687 |
6.687 |
6.687 |
90.0 |
90.0 |
90.0 |
DFT |
36.639 |
6.643 |
6.643 |
6.643 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-1109.9 |
-511.3 |
-511.3 |
-27178.9 |
27181.0 |
-27180.1 |
-511.3 |
-15.6 |
48.1 |
0.0 |
0.0 |
0.0 |
-511.3 |
48.1 |
-15.6 |
0.0 |
0.0 |
0.0 |
-27178.9 |
0.0 |
0.0 |
-85781.2 |
0.0 |
0.0 |
27181.0 |
0.0 |
0.0 |
0.0 |
-85782.5 |
0.0 |
-27180.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-85781.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.083 |
9.428 |
9.428 |
4.284 |
90.0 |
90.0 |
90.0 |
DFT |
35.127 |
9.805 |
9.805 |
3.654 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.0 |
28.1 |
16.5 |
0.0 |
0.0 |
0.0 |
28.1 |
41.0 |
16.5 |
0.0 |
0.0 |
0.0 |
16.5 |
16.5 |
38.7 |
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 |
21.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.468 |
7.502 |
7.281 |
4.602 |
90.0 |
90.0 |
119.03 |
DFT |
27.37 |
7.377 |
7.377 |
4.646 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.8 |
37.5 |
21.3 |
0.0 |
0.0 |
7.4 |
37.5 |
38.5 |
16.4 |
0.0 |
0.0 |
1.6 |
21.3 |
16.4 |
97.5 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
27.8 |
-0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.5 |
27.2 |
0.0 |
7.4 |
1.6 |
3.9 |
0.0 |
0.0 |
6.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
45.309 |
5.421 |
16.143 |
9.32 |
90.0 |
90.0 |
90.0 |
DFT |
43.711 |
5.615 |
15.236 |
9.197 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.2 |
9.2 |
9.2 |
0.0 |
0.0 |
0.0 |
9.2 |
20.6 |
13.9 |
0.0 |
0.0 |
0.0 |
9.2 |
13.9 |
20.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.3 |
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 |
45.31 |
5.357 |
5.357 |
9.475 |
90.0 |
90.0 |
90.0 |
DFT |
44.941 |
5.47 |
5.47 |
9.013 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.2 |
24.2 |
14.0 |
0.0 |
0.0 |
0.0 |
24.2 |
37.2 |
14.0 |
0.0 |
0.0 |
0.0 |
14.0 |
14.0 |
7.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
46.606 |
8.413 |
8.365 |
5.641 |
90.0 |
90.0 |
110.09 |
DFT |
43.962 |
8.213 |
8.213 |
6.02 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.6 |
11.9 |
12.1 |
0.0 |
0.0 |
-0.3 |
11.9 |
23.1 |
6.2 |
0.0 |
0.0 |
-2.9 |
12.1 |
6.2 |
23.8 |
0.0 |
0.0 |
-5.3 |
0.0 |
0.0 |
0.0 |
10.9 |
-2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.8 |
15.8 |
0.0 |
-0.3 |
-2.9 |
-5.3 |
0.0 |
0.0 |
6.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
44.21 |
8.164 |
8.164 |
12.255 |
90.0 |
90.0 |
120.0 |
DFT |
43.724 |
8.042 |
8.042 |
12.49 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.7 |
13.5 |
8.9 |
0.0 |
0.0 |
-15620.2 |
13.5 |
31.7 |
8.9 |
0.0 |
0.0 |
-15620.2 |
8.9 |
8.9 |
17.7 |
0.0 |
0.0 |
16005.7 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
-15620.2 |
-15620.2 |
16005.7 |
0.0 |
0.0 |
5.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.959 |
8.711 |
11.472 |
3.226 |
90.0 |
90.0 |
131.19 |
DFT |
29.701 |
9.369 |
9.369 |
3.516 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.7 |
26.9 |
7.7 |
0.0 |
0.0 |
-2.0 |
26.9 |
104.7 |
2.0 |
0.0 |
0.0 |
-2.0 |
7.7 |
2.0 |
74.6 |
0.0 |
0.0 |
21.2 |
0.0 |
0.0 |
0.0 |
5.4 |
4.1 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
6.5 |
0.0 |
-2.0 |
-2.0 |
21.2 |
0.0 |
0.0 |
38.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
50.965 |
10.86 |
10.86 |
4.322 |
90.0 |
90.0 |
90.0 |
DFT |
51.377 |
10.94 |
10.94 |
4.293 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.2 |
17.2 |
11.5 |
0.0 |
0.0 |
4.3 |
17.2 |
40.2 |
11.5 |
0.0 |
0.0 |
-4.3 |
11.5 |
11.5 |
38.9 |
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 |
4.3 |
-4.3 |
0.0 |
0.0 |
0.0 |
18.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.79 |
6.08 |
6.08 |
10.043 |
90.0 |
90.0 |
120.0 |
DFT |
26.422 |
6.108 |
6.108 |
9.812 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.2 |
20.4 |
23.7 |
0.0 |
0.0 |
0.0 |
20.4 |
83.2 |
23.7 |
0.0 |
0.0 |
0.0 |
23.7 |
23.7 |
37.8 |
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 |
31.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.174 |
6.489 |
6.489 |
10.162 |
90.0 |
90.0 |
120.0 |
DFT |
40.719 |
6.552 |
6.552 |
9.856 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.0 |
17.5 |
8.6 |
0.0 |
0.0 |
0.0 |
17.5 |
23.0 |
8.6 |
0.0 |
0.0 |
0.0 |
8.6 |
8.6 |
43.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.554 |
8.728 |
8.728 |
8.728 |
90.0 |
90.0 |
90.0 |
DFT |
42.892 |
8.821 |
8.821 |
8.821 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
12.2 |
2.0 |
2.0 |
0.0 |
0.0 |
0.0 |
2.0 |
12.2 |
2.0 |
0.0 |
0.0 |
0.0 |
2.0 |
2.0 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
42.552 |
6.076 |
6.076 |
7.986 |
90.0 |
90.0 |
120.0 |
DFT |
41.343 |
5.901 |
5.901 |
8.224 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.6 |
12.8 |
15.6 |
0.0 |
0.0 |
0.0 |
12.8 |
32.6 |
15.6 |
0.0 |
0.0 |
0.0 |
15.6 |
15.6 |
49.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
48.422 |
5.786 |
5.786 |
5.786 |
90.0 |
90.0 |
90.0 |
DFT |
44.178 |
5.612 |
5.612 |
5.612 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.7 |
12.2 |
12.2 |
0.0 |
0.0 |
0.0 |
12.2 |
22.7 |
12.2 |
0.0 |
0.0 |
0.0 |
12.2 |
12.2 |
22.7 |
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 |
14.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.904 |
5.38 |
5.38 |
5.73 |
90.0 |
90.0 |
120.0 |
DFT |
40.366 |
4.316 |
4.316 |
10.007 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.7 |
62.2 |
65.2 |
0.0 |
0.0 |
0.0 |
62.2 |
94.7 |
65.2 |
0.0 |
0.0 |
0.0 |
65.2 |
65.2 |
93.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
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 |
24.942 |
5.206 |
5.206 |
7.362 |
90.0 |
90.0 |
90.0 |
DFT |
24.658 |
5.19 |
5.19 |
7.323 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.5 |
48.0 |
38.1 |
0.0 |
0.0 |
0.0 |
48.0 |
51.5 |
38.1 |
0.0 |
0.0 |
0.0 |
38.1 |
38.1 |
61.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
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 |
39.129 |
8.428 |
8.428 |
5.509 |
90.0 |
90.0 |
90.0 |
DFT |
42.108 |
8.897 |
8.897 |
5.32 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.3 |
17.9 |
12.9 |
0.0 |
0.0 |
0.0 |
17.9 |
26.3 |
12.9 |
0.0 |
0.0 |
0.0 |
12.9 |
12.9 |
57.4 |
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 |
6.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
43.638 |
8.67 |
8.67 |
8.044 |
90.0 |
90.0 |
120.0 |
DFT |
40.862 |
8.132 |
8.132 |
8.561 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.8 |
35.7 |
18.4 |
0.0 |
0.0 |
0.0 |
35.7 |
39.8 |
18.4 |
0.0 |
0.0 |
0.0 |
18.4 |
18.4 |
40.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.793 |
6.561 |
4.487 |
9.62 |
76.51 |
81.12 |
110.0 |
DFT |
30.507 |
5.719 |
5.719 |
9.693 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
98.2 |
42.3 |
22.2 |
-3.9 |
-24.1 |
4.8 |
42.3 |
112.7 |
43.7 |
-7.7 |
-7.8 |
-5.7 |
22.2 |
43.7 |
91.0 |
-0.6 |
-1.5 |
-8.8 |
-3.9 |
-7.7 |
-0.6 |
30.2 |
-4.6 |
-6.4 |
-24.1 |
-7.8 |
-1.5 |
-4.6 |
19.2 |
-6.8 |
4.8 |
-5.7 |
-8.8 |
-6.4 |
-6.8 |
31.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.135 |
8.093 |
8.093 |
8.093 |
90.0 |
90.0 |
90.0 |
DFT |
33.493 |
8.123 |
8.123 |
8.123 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-16.0 |
32.5 |
32.5 |
-209484.8 |
0.0 |
0.0 |
32.5 |
-16.0 |
32.5 |
-94033.7 |
0.0 |
0.0 |
32.5 |
32.5 |
-16.0 |
-94035.6 |
0.0 |
0.0 |
-209484.8 |
-94033.7 |
-94035.6 |
-128142.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-311391.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-311391.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.765 |
6.929 |
6.929 |
9.915 |
90.0 |
90.0 |
120.0 |
DFT |
26.34 |
7.142 |
7.142 |
9.54 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.2 |
23.2 |
27.3 |
0.0 |
0.0 |
0.0 |
23.2 |
64.2 |
27.3 |
0.0 |
0.0 |
0.0 |
27.3 |
27.3 |
81.5 |
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 |
20.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.266 |
4.201 |
4.201 |
25.626 |
90.0 |
90.0 |
90.0 |
DFT |
27.973 |
4.054 |
4.054 |
27.237 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.5 |
48.1 |
59.5 |
0.0 |
0.0 |
0.0 |
48.1 |
65.5 |
59.5 |
0.0 |
0.0 |
0.0 |
59.5 |
59.5 |
76.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.364 |
4.136 |
4.136 |
4.136 |
90.0 |
90.0 |
90.0 |
DFT |
35.938 |
4.158 |
4.158 |
4.158 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.9 |
21.3 |
21.3 |
0.0 |
0.0 |
0.0 |
21.3 |
56.9 |
21.3 |
0.0 |
0.0 |
0.0 |
21.3 |
21.3 |
56.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.942 |
7.362 |
7.362 |
7.362 |
90.0 |
90.0 |
90.0 |
DFT |
24.709 |
7.339 |
7.339 |
7.339 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.3 |
38.1 |
38.1 |
0.0 |
0.0 |
0.0 |
38.1 |
61.3 |
38.1 |
0.0 |
0.0 |
0.0 |
38.1 |
38.1 |
61.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |