pair-37 (Li-Ca-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.3333 |
-0.0573 |
icsd-246555-01-[Co2Nd] |
1.0 |
0.0 |
Ca |
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] |
-1.8493 |
-1.84724 |
icsd-107998-10-[MoNi4] |
-1.83955 |
-1.83808 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.80342 |
-1.79999 |
icsd-58471-01-[CuZr2] |
-1.80339 |
-1.79999 |
icsd-58607-10-[Au2Ti] |
-1.80323 |
-1.8 |
icsd-167735-10-[Ru2B3] |
-1.80034 |
-1.80581 |
icsd-150584-10-[Fe13Ge3] |
-1.79903 |
-1.79759 |
icsd-30446-01-[Fe2B] |
-1.79862 |
-1.80262 |
icsd-105521-10-[Al5W] |
-1.79827 |
-1.80778 |
icsd-648748-10-[Pd4Se] |
-1.79177 |
-1.79932 |
icsd-105726-01-[Pd5Ti3] |
-1.7898 |
-1.78774 |
icsd-611176-01-[Fe2P] |
-1.78597 |
-1.77835 |
icsd-629380-10-[Al3Os2] |
-1.78154 |
-1.7798 |
icsd-639227-10-[Si2U3] |
-1.77656 |
-1.77662 |
icsd-42773-10-[IrGe4] |
-1.77536 |
-1.77852 |
icsd-260285-01-[UCl3] |
-1.77425 |
-1.7792 |
icsd-104506-01-[Ni3Sn] |
-1.7742 |
-1.77919 |
icsd-103995-01-[Ga3Ti2] |
-1.7725 |
-1.76594 |
icsd-649037-01-[Ni3Ti] |
-1.77193 |
-1.77961 |
icsd-69199-01-[U3Si] |
-1.77071 |
-1.78022 |
icsd-648572-01-[CuInPt2] |
-1.77067 |
-1.78023 |
icsd-99787-10-[Fe3Pt] |
-1.77067 |
-1.78023 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.77067 |
-1.78023 |
icsd-609153-01-[AlPt3] |
-1.77045 |
-1.78024 |
icsd-155842-10-[Co5Fe11] |
-1.76685 |
-1.76596 |
icsd-643301-01-[Au3Cd] |
-1.76579 |
-1.77496 |
icsd-416747-01-[Al3Zr] |
-1.76578 |
-1.77497 |
icsd-640726-10-[CuSmP2] |
-1.76575 |
-1.77497 |
icsd-189695-01-[CuHg2Ti] |
-1.76376 |
-1.75722 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.76374 |
-1.75722 |
icsd-105948-01-[InNi2] |
-1.76303 |
-1.76496 |
icsd-161133-10-[Fe2Si(HT)] |
-1.76302 |
-1.76496 |
icsd-105191-01-[Al3Ti] |
-1.76274 |
-1.76769 |
icsd-420250-01-[LiPd2Tl] |
-1.76274 |
-1.76769 |
icsd-629406-10-[Cu4Ti3] |
-1.75928 |
-1.77011 |
icsd-639879-10-[In5In4] |
-1.75823 |
-1.75129 |
icsd-650527-01-[CsCl] |
-1.74755 |
-1.74877 |
icsd-59508-01-[AuCu] |
-1.74752 |
-1.74876 |
icsd-108707-01-[HgMn] |
-1.74752 |
-1.74876 |
icsd-633467-01-[FeSe(tP2)] |
-1.74752 |
-1.74876 |
icsd-102712-01-[CoU] |
-1.74751 |
-1.74878 |
icsd-42428-01-[Fe3Pt] |
-1.7475 |
-1.74878 |
icsd-106325-01-[BiIn] |
-1.74744 |
-1.74889 |
icsd-635208-10-[CoGa3] |
-1.74616 |
-1.73847 |
icsd-409859-10-[La2Sb] |
-1.73993 |
-1.73052 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.7388 |
-1.72895 |
icsd-69557-10-[CdI2(hP9)] |
-1.73279 |
-1.73193 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.73216 |
-1.72756 |
icsd-16504-01-[CrSi2] |
-1.73203 |
-1.71918 |
icsd-246555-01-[Co2Nd] |
-1.72652 |
-1.72533 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.71836 |
-1.71617 |
icsd-59586-01-[Pd5Th3] |
-1.71447 |
-1.71291 |
icsd-629380-01-[Al3Os2] |
-1.71436 |
-1.71488 |
icsd-629406-01-[Cu4Ti3] |
-1.71299 |
-1.72669 |
icsd-639879-01-[In5In4] |
-1.71272 |
-1.71428 |
icsd-105726-10-[Pd5Ti3] |
-1.70592 |
-1.70762 |
icsd-16606-01-[Nb3Te4] |
-1.70509 |
-1.67699 |
icsd-103995-10-[Ga3Ti2] |
-1.70244 |
-1.70934 |
icsd-635642-01-[Hg5Mn2] |
-1.6927 |
-1.68995 |
icsd-58471-10-[CuZr2] |
-1.69227 |
-1.69693 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.69223 |
-1.69694 |
icsd-58607-01-[Au2Ti] |
-1.69215 |
-1.69695 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.69162 |
-1.69895 |
icsd-105636-01-[PbU] |
-1.69149 |
-1.69388 |
icsd-611457-01-[NbAs] |
-1.68952 |
-1.69383 |
icsd-618295-01-[MoC1-x] |
-1.68573 |
-1.68814 |
icsd-16606-10-[Nb3Te4] |
-1.68563 |
-1.68738 |
icsd-409859-01-[La2Sb] |
-1.68058 |
-1.68171 |
icsd-239-10-[Cu3Se2] |
-1.67953 |
-1.67689 |
icsd-185626-10-[Al3Ni2] |
-1.67881 |
-1.67057 |
icsd-59586-10-[Pd5Th3] |
-1.67722 |
-1.68116 |
icsd-659829-01-[Al2Li3] |
-1.67653 |
-1.67714 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.67381 |
-1.67905 |
icsd-5258-01-[FeSi2] |
-1.66216 |
-1.64726 |
icsd-659829-10-[Al2Li3] |
-1.6587 |
-1.66385 |
icsd-104506-10-[Ni3Sn] |
-1.65627 |
-1.65046 |
icsd-16504-10-[CrSi2] |
-1.65616 |
-1.64989 |
icsd-260285-10-[UCl3] |
-1.65578 |
-1.65046 |
icsd-100654-01-[BiSe] |
-1.654 |
-1.65368 |
icsd-107998-01-[MoNi4] |
-1.6531 |
-1.64953 |
icsd-55492-01-[BaPt] |
-1.65161 |
-1.65052 |
icsd-659856-01-[LiPt] |
-1.65079 |
-1.65553 |
icsd-644708-01-[WC] |
-1.65078 |
-1.65553 |
icsd-168897-01-[LaI] |
-1.65074 |
-1.64975 |
icsd-626692-01-[Nickeline-NiAs] |
-1.65073 |
-1.64975 |
icsd-618702-01-[ScTe] |
-1.65066 |
-1.64697 |
icsd-611618-01-[TiAs] |
-1.65034 |
-1.64697 |
icsd-659806-01-[GeTe(subcell)] |
-1.6496 |
-1.6443 |
icsd-639037-01-[HgIn] |
-1.6496 |
-1.6443 |
icsd-52294-01-[GeTe(supercell)] |
-1.64959 |
-1.6443 |
icsd-155842-01-[Co5Fe11] |
-1.64401 |
-1.64998 |
icsd-649037-10-[Ni3Ti] |
-1.6412 |
-1.63937 |
icsd-420250-10-[LiPd2Tl] |
-1.63499 |
-1.63732 |
icsd-105191-10-[Al3Ti] |
-1.63499 |
-1.63732 |
icsd-105948-10-[InNi2] |
-1.63341 |
-1.64476 |
icsd-161133-01-[Fe2Si(HT)] |
-1.63322 |
-1.64476 |
icsd-239-01-[Cu3Se2] |
-1.63152 |
-1.63513 |
icsd-648748-01-[Pd4Se] |
-1.63109 |
-1.63195 |
icsd-643301-10-[Au3Cd] |
-1.62813 |
-1.63604 |
icsd-640726-01-[CuSmP2] |
-1.62802 |
-1.63605 |
icsd-416747-10-[Al3Zr] |
-1.62799 |
-1.63605 |
icsd-150584-01-[Fe13Ge3] |
-1.62691 |
-1.63343 |
icsd-69199-10-[U3Si] |
-1.62627 |
-1.62425 |
icsd-609153-10-[AlPt3] |
-1.62617 |
-1.62412 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.62582 |
-1.62408 |
icsd-648572-10-[CuInPt2] |
-1.6258 |
-1.62408 |
icsd-103775-01-[NaTl] |
-1.62574 |
-1.62598 |
icsd-106786-10-[Hg2Pt] |
-1.62557 |
-1.62848 |
icsd-240119-01-[AlLi] |
-1.62556 |
-1.62612 |
icsd-99787-01-[Fe3Pt] |
-1.6247 |
-1.62408 |
icsd-30446-10-[Fe2B] |
-1.62374 |
-1.62738 |
icsd-105521-01-[Al5W] |
-1.6101 |
-1.61142 |
icsd-189695-10-[CuHg2Ti] |
-1.60853 |
-1.63432 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.60852 |
-1.63432 |
icsd-161109-01-[CoSn] |
-1.60136 |
-1.6164 |
icsd-69557-01-[CdI2(hP9)] |
-1.60053 |
-1.59899 |
icsd-638227-10-[Fluorite-CaF2] |
-1.60042 |
-1.59641 |
icsd-248490-10-[Pt2Si] |
-1.5998 |
-1.59646 |
icsd-169457-10-[ZrH2] |
-1.59816 |
-1.59648 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.59708 |
-1.60585 |
icsd-106786-01-[Hg2Pt] |
-1.59309 |
-1.59231 |
icsd-42773-01-[IrGe4] |
-1.5778 |
-1.5909 |
icsd-97006-01-[InMg2] |
-1.57231 |
-1.57504 |
icsd-611176-10-[Fe2P] |
-1.56711 |
-1.60257 |
icsd-167735-01-[Ru2B3] |
-1.56689 |
-1.57454 |
icsd-639227-01-[Si2U3] |
-1.55843 |
-1.58014 |
icsd-108762-10-[Hg4Pt] |
-1.54789 |
-1.56335 |
icsd-639148-10-[NiHg4] |
-1.54789 |
-1.56335 |
icsd-424636-10-[MnGa4] |
-1.54789 |
-1.56335 |
icsd-181788-01-[NaCl] |
-1.54136 |
-1.5427 |
icsd-42472-01-[CoO] |
-1.54121 |
-1.54272 |
icsd-635642-10-[Hg5Mn2] |
-1.5406 |
-1.54004 |
icsd-5258-10-[FeSi2] |
-1.52897 |
-1.52916 |
icsd-262070-01-[AlLi(hP8)] |
-1.52054 |
-1.52312 |
icsd-655706-10-[Cu2Te(HT)] |
-1.51146 |
-1.51113 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.49093 |
-1.49033 |
icsd-185626-01-[Al3Ni2] |
-1.48627 |
-1.47338 |
icsd-246555-10-[Co2Nd] |
-1.48617 |
-1.49097 |
icsd-73839-01-[Ni3S2] |
-1.48073 |
-1.47392 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.47558 |
-1.46961 |
icsd-655706-01-[Cu2Te(HT)] |
-1.463 |
-1.46197 |
icsd-635208-01-[CoGa3] |
-1.37915 |
-1.38523 |
icsd-73839-10-[Ni3S2] |
-1.37284 |
-1.38013 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.3269 |
-1.30392 |
icsd-248490-01-[Pt2Si] |
-1.29006 |
-1.2811 |
icsd-169457-01-[ZrH2] |
-1.29005 |
-1.28129 |
icsd-638227-01-[Fluorite-CaF2] |
-1.29004 |
-1.2812 |
icsd-108762-01-[Hg4Pt] |
-1.11493 |
-1.1109 |
icsd-424636-01-[MnGa4] |
-1.11493 |
-1.1109 |
icsd-639148-01-[NiHg4] |
-1.11489 |
-1.11089 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.912 |
7.908 |
7.908 |
7.908 |
90.0 |
90.0 |
90.0 |
DFT |
31.234 |
7.936 |
7.936 |
7.936 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.5 |
11.7 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
22.5 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
11.7 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.623 |
5.982 |
5.982 |
5.956 |
90.0 |
90.0 |
136.11 |
DFT |
28.413 |
5.509 |
5.509 |
6.487 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.9 |
26.6 |
14.1 |
0.0 |
0.0 |
5.1 |
26.6 |
53.2 |
33.3 |
0.0 |
0.0 |
-0.7 |
14.1 |
33.3 |
46.2 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
18.2 |
4.3 |
0.0 |
0.0 |
0.0 |
0.0 |
4.3 |
9.3 |
0.0 |
5.1 |
-0.7 |
9.2 |
0.0 |
0.0 |
11.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.188 |
3.81 |
3.81 |
5.439 |
90.0 |
90.0 |
120.0 |
DFT |
33.515 |
3.787 |
3.787 |
5.396 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
14.5 |
6.9 |
3.2 |
0.0 |
0.0 |
0.0 |
6.9 |
14.6 |
3.2 |
0.0 |
0.0 |
0.0 |
3.2 |
3.2 |
23.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.424 |
7.912 |
7.912 |
3.423 |
90.0 |
90.0 |
90.0 |
DFT |
24.638 |
8.168 |
8.168 |
3.693 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.1 |
18.7 |
16.7 |
0.0 |
0.0 |
2.3 |
18.7 |
48.1 |
16.7 |
0.0 |
0.0 |
-2.3 |
16.7 |
16.7 |
32.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
2.3 |
-2.3 |
0.0 |
0.0 |
0.0 |
18.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.202 |
5.238 |
5.238 |
10.849 |
90.0 |
90.0 |
90.0 |
DFT |
37.636 |
5.246 |
5.246 |
10.94 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
2.6 |
9.6 |
3.2 |
0.0 |
0.0 |
0.0 |
9.6 |
2.6 |
3.2 |
0.0 |
0.0 |
0.0 |
3.2 |
3.2 |
11.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.912 |
3.954 |
3.954 |
3.954 |
90.0 |
90.0 |
90.0 |
DFT |
31.212 |
3.967 |
3.967 |
3.967 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.5 |
11.7 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
22.5 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
11.7 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.776 |
4.565 |
4.565 |
4.565 |
90.0 |
90.0 |
90.0 |
DFT |
27.061 |
4.766 |
4.766 |
4.766 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.7 |
33.2 |
33.2 |
0.0 |
0.0 |
0.0 |
33.2 |
59.7 |
33.2 |
0.0 |
0.0 |
0.0 |
33.2 |
33.2 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
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 |
25.441 |
4.628 |
4.628 |
7.128 |
90.0 |
90.0 |
90.0 |
DFT |
28.077 |
4.526 |
4.526 |
8.223 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.7 |
24.4 |
22.6 |
0.0 |
0.0 |
0.0 |
24.4 |
42.7 |
22.6 |
0.0 |
0.0 |
0.0 |
22.6 |
22.6 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.96 |
5.257 |
5.257 |
21.401 |
90.0 |
90.0 |
90.0 |
DFT |
37.493 |
5.254 |
5.254 |
21.733 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
6.6 |
6.3 |
3.5 |
0.0 |
0.0 |
0.0 |
6.3 |
6.6 |
3.5 |
0.0 |
0.0 |
0.0 |
3.5 |
3.5 |
9.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.867 |
6.341 |
6.341 |
6.341 |
90.0 |
90.0 |
90.0 |
DFT |
31.839 |
6.339 |
6.339 |
6.339 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
14.8 |
8.1 |
8.1 |
0.0 |
0.0 |
0.0 |
8.1 |
14.8 |
8.1 |
0.0 |
0.0 |
0.0 |
8.1 |
8.1 |
14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.108 |
7.249 |
10.814 |
3.713 |
90.0 |
90.0 |
90.0 |
DFT |
31.385 |
9.037 |
9.037 |
3.843 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.7 |
19.0 |
5.7 |
0.0 |
0.0 |
0.0 |
19.0 |
54.0 |
13.4 |
0.0 |
0.0 |
0.0 |
5.7 |
13.4 |
22.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.815 |
6.551 |
6.551 |
4.911 |
90.0 |
90.0 |
120.0 |
DFT |
26.204 |
6.787 |
6.787 |
5.254 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.6 |
41.3 |
23.9 |
0.0 |
0.0 |
0.0 |
41.3 |
54.6 |
23.9 |
0.0 |
0.0 |
0.0 |
23.9 |
23.9 |
43.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.243 |
4.062 |
15.974 |
9.223 |
90.0 |
90.0 |
90.0 |
DFT |
36.0 |
4.107 |
16.574 |
9.519 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
14.2 |
10.7 |
10.7 |
0.0 |
0.0 |
0.0 |
10.7 |
29.4 |
9.4 |
0.0 |
0.0 |
0.0 |
10.7 |
9.4 |
29.4 |
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 |
16.4 |
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 |
33.997 |
4.849 |
4.849 |
8.677 |
90.0 |
90.0 |
90.0 |
DFT |
36.159 |
4.933 |
4.933 |
8.916 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.3 |
16.1 |
7.7 |
0.0 |
0.0 |
0.0 |
16.1 |
17.3 |
7.7 |
0.0 |
0.0 |
0.0 |
7.7 |
7.7 |
36.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.749 |
7.571 |
7.571 |
5.761 |
90.0 |
90.0 |
120.0 |
DFT |
37.366 |
7.506 |
7.506 |
6.127 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.5 |
10.4 |
10.7 |
0.0 |
0.0 |
0.0 |
10.4 |
13.5 |
10.7 |
0.0 |
0.0 |
0.0 |
10.7 |
10.7 |
32.8 |
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 |
1.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.445 |
7.458 |
7.458 |
12.105 |
90.0 |
90.0 |
120.0 |
DFT |
37.531 |
7.517 |
7.517 |
12.273 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.3 |
5.0 |
-4.7 |
0.0 |
0.0 |
0.0 |
5.0 |
16.3 |
-4.7 |
0.0 |
0.0 |
0.0 |
-4.7 |
-4.7 |
25.5 |
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 |
5.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.844 |
7.907 |
7.907 |
3.721 |
90.0 |
90.0 |
90.08 |
DFT |
28.091 |
9.075 |
9.075 |
3.544 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.0 |
8.5 |
8.2 |
0.0 |
0.0 |
6.6 |
8.5 |
30.1 |
8.2 |
0.0 |
0.0 |
6.6 |
8.2 |
8.2 |
12.4 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
9.6 |
-4.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.6 |
9.7 |
0.0 |
6.6 |
6.6 |
-3.9 |
0.0 |
0.0 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.974 |
9.466 |
9.466 |
4.015 |
90.0 |
90.0 |
90.0 |
DFT |
38.015 |
9.747 |
9.747 |
4.002 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.5 |
1.0 |
6.5 |
0.0 |
0.0 |
7.3 |
1.0 |
30.5 |
6.5 |
0.0 |
0.0 |
-7.3 |
6.5 |
6.5 |
18.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
0.0 |
7.3 |
-7.3 |
0.0 |
0.0 |
0.0 |
9.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.921 |
5.878 |
5.878 |
9.592 |
90.0 |
90.0 |
120.0 |
DFT |
27.585 |
6.166 |
6.166 |
10.055 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.1 |
28.6 |
22.3 |
0.0 |
0.0 |
0.0 |
28.6 |
61.1 |
22.3 |
0.0 |
0.0 |
0.0 |
22.3 |
22.3 |
63.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.559 |
6.3 |
6.3 |
9.05 |
90.0 |
90.0 |
120.0 |
DFT |
36.111 |
6.387 |
6.387 |
9.198 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.2 |
13.7 |
7.1 |
0.0 |
0.0 |
0.0 |
13.7 |
28.2 |
7.1 |
0.0 |
0.0 |
0.0 |
7.1 |
7.1 |
40.5 |
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 |
7.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.834 |
8.308 |
8.308 |
8.308 |
90.0 |
90.0 |
90.0 |
DFT |
37.532 |
8.437 |
8.437 |
8.437 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
14.8 |
11.1 |
11.1 |
0.0 |
0.0 |
0.0 |
11.1 |
14.8 |
11.1 |
0.0 |
0.0 |
0.0 |
11.1 |
11.1 |
14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.701 |
5.647 |
5.647 |
6.887 |
90.0 |
90.0 |
120.0 |
DFT |
35.532 |
5.839 |
5.839 |
7.22 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.5 |
18.0 |
0.2 |
0.0 |
0.0 |
0.0 |
18.0 |
41.5 |
0.2 |
0.0 |
0.0 |
0.0 |
0.2 |
0.2 |
34.2 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.701 |
5.275 |
5.275 |
5.275 |
90.0 |
90.0 |
90.0 |
DFT |
37.353 |
5.306 |
5.306 |
5.306 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
10.0 |
3.6 |
3.6 |
0.0 |
0.0 |
0.0 |
3.6 |
10.0 |
3.6 |
0.0 |
0.0 |
0.0 |
3.6 |
3.6 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.596 |
3.776 |
3.776 |
10.883 |
90.0 |
90.0 |
120.0 |
DFT |
33.838 |
3.787 |
3.787 |
10.897 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.9 |
7.5 |
3.3 |
0.0 |
0.0 |
0.0 |
7.5 |
15.9 |
3.3 |
0.0 |
0.0 |
0.0 |
3.3 |
3.3 |
31.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
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 |
24.196 |
4.523 |
4.523 |
9.46 |
90.0 |
90.0 |
90.0 |
DFT |
26.252 |
4.61 |
4.61 |
9.88 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.3 |
42.6 |
28.9 |
0.0 |
0.0 |
0.0 |
42.6 |
44.3 |
28.9 |
0.0 |
0.0 |
0.0 |
28.9 |
28.9 |
42.4 |
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 |
21.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.982 |
8.297 |
8.297 |
4.5 |
90.0 |
90.0 |
90.0 |
DFT |
33.672 |
8.969 |
8.969 |
4.185 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.8 |
6.8 |
17.4 |
0.0 |
0.0 |
0.0 |
6.8 |
26.8 |
17.4 |
0.0 |
0.0 |
0.0 |
17.4 |
17.4 |
31.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.289 |
7.086 |
7.086 |
11.198 |
90.0 |
90.0 |
131.14 |
DFT |
42.546 |
7.171 |
7.171 |
11.464 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.5 |
4.2 |
9.3 |
0.0 |
0.0 |
6.8 |
4.2 |
30.8 |
-1.1 |
0.0 |
0.0 |
-4.9 |
9.3 |
-1.1 |
21.9 |
0.0 |
0.0 |
-5.9 |
0.0 |
0.0 |
0.0 |
5.5 |
-3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.1 |
11.0 |
0.0 |
6.8 |
-4.9 |
-5.9 |
0.0 |
0.0 |
10.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.039 |
5.833 |
5.833 |
8.259 |
90.0 |
90.0 |
120.0 |
DFT |
28.245 |
5.878 |
5.878 |
8.495 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.6 |
25.2 |
8.7 |
0.0 |
0.0 |
0.0 |
25.2 |
39.6 |
8.7 |
0.0 |
0.0 |
0.0 |
8.7 |
8.7 |
26.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.946 |
7.825 |
7.825 |
7.825 |
90.0 |
90.0 |
90.0 |
DFT |
32.314 |
8.026 |
8.026 |
8.026 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
5.9 |
5.5 |
5.5 |
0.0 |
0.0 |
0.0 |
5.5 |
5.9 |
5.5 |
0.0 |
0.0 |
0.0 |
5.5 |
5.5 |
5.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.482 |
6.513 |
6.513 |
10.228 |
90.0 |
90.0 |
120.0 |
DFT |
26.589 |
6.818 |
6.818 |
10.568 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.3 |
30.9 |
26.0 |
0.0 |
0.0 |
0.0 |
30.9 |
62.3 |
26.0 |
0.0 |
0.0 |
0.0 |
26.0 |
26.0 |
52.2 |
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 |
14.2 |
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 |
23.944 |
4.545 |
4.545 |
18.548 |
90.0 |
90.0 |
90.0 |
DFT |
26.451 |
4.82 |
4.82 |
18.219 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.7 |
36.8 |
31.4 |
0.0 |
0.0 |
0.0 |
36.8 |
53.7 |
31.4 |
0.0 |
0.0 |
0.0 |
31.4 |
31.4 |
53.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.912 |
3.954 |
3.954 |
3.954 |
90.0 |
90.0 |
90.0 |
DFT |
31.219 |
3.961 |
3.961 |
3.98 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.5 |
11.7 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
22.5 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
11.7 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.163 |
6.97 |
6.97 |
6.97 |
90.0 |
90.0 |
90.0 |
DFT |
26.282 |
7.492 |
7.492 |
7.492 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.2 |
26.0 |
26.0 |
0.0 |
0.0 |
0.0 |
26.0 |
52.2 |
26.0 |
0.0 |
0.0 |
0.0 |
26.0 |
26.0 |
52.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |