gtinv-351 (Li-Cu-2022-06-17)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.25 |
-0.0495 |
icsd-188260-01-[Heusler-AlCu2Mn] |
0.25 |
-0.0495 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.0495 |
icsd-420250-10-[LiPd2Tl] |
0.25 |
-0.0495 |
icsd-189695-10-[CuHg2Ti] |
0.6667 |
-0.0637 |
icsd-246555-10-[Co2Nd] |
0.8333 |
-0.0322 |
icsd-105521-10-[Al5W] |
1.0 |
0.0 |
Cu |
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-58745-01-[Fe6Ge6Mg] |
-3.26612 |
-3.2692 |
icsd-97006-10-[InMg2] |
-3.25536 |
-3.25806 |
icsd-105521-10-[Al5W] |
-3.20344 |
-3.20292 |
icsd-107998-10-[MoNi4] |
-3.14237 |
-3.1442 |
icsd-150584-10-[Fe13Ge3] |
-3.14186 |
-3.1372 |
icsd-105191-01-[Al3Ti] |
-3.05697 |
-3.05585 |
icsd-420250-01-[LiPd2Tl] |
-3.05594 |
-3.05544 |
icsd-416747-01-[Al3Zr] |
-3.05583 |
-3.05433 |
icsd-640726-10-[CuSmP2] |
-3.05581 |
-3.05455 |
icsd-643301-01-[Au3Cd] |
-3.0549 |
-3.05383 |
icsd-99787-10-[Fe3Pt] |
-3.05209 |
-3.05167 |
icsd-609153-01-[AlPt3] |
-3.0518 |
-3.05151 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.05117 |
-3.05081 |
icsd-648572-01-[CuInPt2] |
-3.05109 |
-3.05078 |
icsd-69199-01-[U3Si] |
-3.05107 |
-3.05082 |
icsd-649037-01-[Ni3Ti] |
-3.04793 |
-3.04979 |
icsd-104506-01-[Ni3Sn] |
-3.04488 |
-3.04553 |
icsd-260285-01-[UCl3] |
-3.04452 |
-3.04502 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.03333 |
-3.03287 |
icsd-189695-01-[CuHg2Ti] |
-3.03327 |
-3.03252 |
icsd-42773-10-[IrGe4] |
-3.03298 |
-3.02962 |
icsd-648748-10-[Pd4Se] |
-2.93492 |
-2.93442 |
icsd-155842-10-[Co5Fe11] |
-2.93074 |
-2.93235 |
icsd-246555-10-[Co2Nd] |
-2.9214 |
-2.92518 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.91494 |
-2.91408 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.87392 |
-2.87396 |
icsd-58471-01-[CuZr2] |
-2.87389 |
-2.87393 |
icsd-58607-10-[Au2Ti] |
-2.87387 |
-2.87391 |
icsd-611176-01-[Fe2P] |
-2.86803 |
-2.869 |
icsd-69557-10-[CdI2(hP9)] |
-2.86678 |
-2.86636 |
icsd-16504-01-[CrSi2] |
-2.85449 |
-2.85322 |
icsd-161133-10-[Fe2Si(HT)] |
-2.85067 |
-2.84996 |
icsd-105948-01-[InNi2] |
-2.85065 |
-2.85005 |
icsd-635642-01-[Hg5Mn2] |
-2.79707 |
-2.79282 |
icsd-105726-01-[Pd5Ti3] |
-2.79622 |
-2.79614 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.78337 |
-2.78164 |
icsd-409859-10-[La2Sb] |
-2.77435 |
-2.77672 |
icsd-659829-01-[Al2Li3] |
-2.77222 |
-2.77619 |
icsd-167735-10-[Ru2B3] |
-2.76754 |
-2.76558 |
icsd-103995-01-[Ga3Ti2] |
-2.76447 |
-2.7642 |
icsd-629380-10-[Al3Os2] |
-2.75059 |
-2.74985 |
icsd-655706-10-[Cu2Te(HT)] |
-2.72741 |
-2.72614 |
icsd-5258-01-[FeSi2] |
-2.71835 |
-2.7176 |
icsd-59586-01-[Pd5Th3] |
-2.71684 |
-2.71665 |
icsd-635208-10-[CoGa3] |
-2.70176 |
-2.705 |
icsd-30446-01-[Fe2B] |
-2.69541 |
-2.69525 |
icsd-629406-10-[Cu4Ti3] |
-2.69051 |
-2.68777 |
icsd-106786-10-[Hg2Pt] |
-2.66934 |
-2.66835 |
icsd-169457-10-[ZrH2] |
-2.66574 |
-2.66592 |
icsd-639879-10-[In5In4] |
-2.6523 |
-2.65206 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.61554 |
-2.61669 |
icsd-239-10-[Cu3Se2] |
-2.61054 |
-2.61095 |
icsd-639227-10-[Si2U3] |
-2.60604 |
-2.60626 |
icsd-240119-01-[AlLi] |
-2.59198 |
-2.59206 |
icsd-103775-01-[NaTl] |
-2.59179 |
-2.59178 |
icsd-611457-01-[NbAs] |
-2.58979 |
-2.58952 |
icsd-105636-01-[PbU] |
-2.58977 |
-2.58951 |
icsd-106325-01-[BiIn] |
-2.56406 |
-2.56399 |
icsd-108707-01-[HgMn] |
-2.56405 |
-2.56394 |
icsd-59508-01-[AuCu] |
-2.5638 |
-2.56353 |
icsd-633467-01-[FeSe(tP2)] |
-2.5638 |
-2.56354 |
icsd-42428-01-[Fe3Pt] |
-2.56375 |
-2.56386 |
icsd-639148-10-[NiHg4] |
-2.55936 |
-2.55973 |
icsd-108762-10-[Hg4Pt] |
-2.55936 |
-2.55973 |
icsd-424636-10-[MnGa4] |
-2.55936 |
-2.55973 |
icsd-52294-01-[GeTe(supercell)] |
-2.55774 |
-2.55754 |
icsd-639037-01-[HgIn] |
-2.55774 |
-2.55754 |
icsd-659806-01-[GeTe(subcell)] |
-2.55773 |
-2.55753 |
icsd-644708-01-[WC] |
-2.55713 |
-2.55655 |
icsd-659856-01-[LiPt] |
-2.55713 |
-2.5566 |
icsd-611618-01-[TiAs] |
-2.55694 |
-2.55665 |
icsd-618702-01-[ScTe] |
-2.55694 |
-2.5566 |
icsd-168897-01-[LaI] |
-2.55575 |
-2.5553 |
icsd-626692-01-[Nickeline-NiAs] |
-2.55573 |
-2.5553 |
icsd-100654-01-[BiSe] |
-2.54564 |
-2.54686 |
icsd-102712-01-[CoU] |
-2.53758 |
-2.53875 |
icsd-618295-01-[MoC1-x] |
-2.53741 |
-2.53816 |
icsd-650527-01-[CsCl] |
-2.53197 |
-2.5322 |
icsd-73839-10-[Ni3S2] |
-2.50902 |
-2.50179 |
icsd-262070-01-[AlLi(hP8)] |
-2.5056 |
-2.50613 |
icsd-16606-01-[Nb3Te4] |
-2.50251 |
-2.49994 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.49954 |
-2.4978 |
icsd-185626-10-[Al3Ni2] |
-2.48155 |
-2.48209 |
icsd-639879-01-[In5In4] |
-2.47758 |
-2.47627 |
icsd-638227-10-[Fluorite-CaF2] |
-2.47259 |
-2.47315 |
icsd-248490-10-[Pt2Si] |
-2.47193 |
-2.47254 |
icsd-16606-10-[Nb3Te4] |
-2.4504 |
-2.43746 |
icsd-629406-01-[Cu4Ti3] |
-2.41893 |
-2.41728 |
icsd-659829-10-[Al2Li3] |
-2.38813 |
-2.38877 |
icsd-55492-01-[BaPt] |
-2.37571 |
-2.37433 |
icsd-103995-10-[Ga3Ti2] |
-2.36771 |
-2.36873 |
icsd-629380-01-[Al3Os2] |
-2.35519 |
-2.35313 |
icsd-639227-01-[Si2U3] |
-2.34021 |
-2.33939 |
icsd-59586-10-[Pd5Th3] |
-2.32438 |
-2.32515 |
icsd-105726-10-[Pd5Ti3] |
-2.30766 |
-2.30639 |
icsd-185626-01-[Al3Ni2] |
-2.30579 |
-2.30435 |
icsd-30446-10-[Fe2B] |
-2.26343 |
-2.26258 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.24041 |
-2.24061 |
icsd-58607-01-[Au2Ti] |
-2.24026 |
-2.24043 |
icsd-58471-10-[CuZr2] |
-2.24024 |
-2.2404 |
icsd-611176-10-[Fe2P] |
-2.23661 |
-2.23913 |
icsd-42472-01-[CoO] |
-2.2277 |
-2.225 |
icsd-181788-01-[NaCl] |
-2.22761 |
-2.22491 |
icsd-239-01-[Cu3Se2] |
-2.22586 |
-2.22484 |
icsd-5258-10-[FeSi2] |
-2.21009 |
-2.2109 |
icsd-69557-01-[CdI2(hP9)] |
-2.20838 |
-2.2086 |
icsd-16504-10-[CrSi2] |
-2.20775 |
-2.2077 |
icsd-161133-01-[Fe2Si(HT)] |
-2.19345 |
-2.19455 |
icsd-105948-10-[InNi2] |
-2.19328 |
-2.19479 |
icsd-155842-01-[Co5Fe11] |
-2.1705 |
-2.17028 |
icsd-635642-10-[Hg5Mn2] |
-2.15634 |
-2.15222 |
icsd-106786-01-[Hg2Pt] |
-2.15085 |
-2.15251 |
icsd-655706-01-[Cu2Te(HT)] |
-2.15078 |
-2.14998 |
icsd-409859-01-[La2Sb] |
-2.14508 |
-2.14394 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.14301 |
-2.14752 |
icsd-161109-01-[CoSn] |
-2.11801 |
-2.1186 |
icsd-73839-01-[Ni3S2] |
-2.08155 |
-2.08943 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.07622 |
-2.07266 |
icsd-189695-10-[CuHg2Ti] |
-2.0762 |
-2.07266 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.07559 |
-2.07666 |
icsd-420250-10-[LiPd2Tl] |
-2.07311 |
-2.07159 |
icsd-105191-10-[Al3Ti] |
-2.07289 |
-2.07156 |
icsd-260285-10-[UCl3] |
-2.07047 |
-2.06892 |
icsd-104506-10-[Ni3Sn] |
-2.0704 |
-2.06855 |
icsd-649037-10-[Ni3Ti] |
-2.06351 |
-2.06305 |
icsd-643301-10-[Au3Cd] |
-2.06125 |
-2.06472 |
icsd-416747-10-[Al3Zr] |
-2.06122 |
-2.06471 |
icsd-640726-01-[CuSmP2] |
-2.06122 |
-2.06465 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.05621 |
-2.05713 |
icsd-99787-01-[Fe3Pt] |
-2.0562 |
-2.05712 |
icsd-648572-10-[CuInPt2] |
-2.05618 |
-2.05711 |
icsd-609153-10-[AlPt3] |
-2.05611 |
-2.0571 |
icsd-69199-10-[U3Si] |
-2.05547 |
-2.05656 |
icsd-248490-01-[Pt2Si] |
-2.0491 |
-2.0488 |
icsd-169457-01-[ZrH2] |
-2.049 |
-2.04868 |
icsd-638227-01-[Fluorite-CaF2] |
-2.04894 |
-2.04861 |
icsd-246555-01-[Co2Nd] |
-2.0366 |
-2.03665 |
icsd-635208-01-[CoGa3] |
-2.0295 |
-2.03544 |
icsd-107998-01-[MoNi4] |
-1.97672 |
-1.97849 |
icsd-648748-01-[Pd4Se] |
-1.95861 |
-1.95484 |
icsd-150584-01-[Fe13Ge3] |
-1.95194 |
-1.9469 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.95104 |
-1.95093 |
icsd-167735-01-[Ru2B3] |
-1.94845 |
-1.94961 |
icsd-42773-01-[IrGe4] |
-1.92541 |
-1.92836 |
icsd-105521-01-[Al5W] |
-1.90516 |
-1.9035 |
icsd-424636-01-[MnGa4] |
-1.85341 |
-1.85205 |
icsd-108762-01-[Hg4Pt] |
-1.85341 |
-1.85205 |
icsd-639148-01-[NiHg4] |
-1.85341 |
-1.85205 |
icsd-97006-01-[InMg2] |
-1.80108 |
-1.80172 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.59934 |
-1.61467 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.47 |
5.996 |
5.996 |
5.996 |
90.0 |
90.0 |
90.0 |
DFT |
12.806 |
5.895 |
5.895 |
5.895 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.0 |
39.1 |
39.1 |
0.0 |
0.0 |
0.0 |
39.1 |
45.0 |
39.1 |
0.0 |
0.0 |
0.0 |
39.1 |
39.1 |
45.0 |
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 |
14.212 |
4.368 |
4.368 |
5.162 |
90.0 |
90.0 |
120.0 |
DFT |
14.587 |
4.383 |
4.383 |
5.261 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.2 |
13.4 |
-17.4 |
0.0 |
0.0 |
0.0 |
13.4 |
50.2 |
-17.4 |
0.0 |
0.0 |
0.0 |
-17.4 |
-17.4 |
46.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.685 |
2.605 |
2.605 |
4.316 |
90.0 |
90.0 |
120.0 |
DFT |
12.677 |
2.605 |
2.605 |
4.314 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.7 |
61.6 |
10.8 |
0.0 |
0.0 |
0.0 |
61.6 |
103.7 |
10.8 |
0.0 |
0.0 |
0.0 |
10.8 |
10.8 |
91.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.912 |
5.837 |
5.837 |
3.789 |
90.0 |
90.0 |
90.0 |
DFT |
15.769 |
6.271 |
6.271 |
4.01 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.2 |
10.8 |
24.0 |
0.0 |
0.0 |
-19.6 |
10.8 |
57.2 |
24.0 |
0.0 |
0.0 |
19.6 |
24.0 |
24.0 |
60.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.8 |
0.0 |
-19.6 |
19.6 |
0.0 |
0.0 |
0.0 |
39.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.1 |
3.653 |
3.653 |
7.255 |
90.0 |
90.0 |
90.0 |
DFT |
11.946 |
3.632 |
3.632 |
7.246 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.9 |
73.5 |
76.4 |
0.0 |
0.0 |
0.0 |
73.5 |
123.9 |
76.4 |
0.0 |
0.0 |
0.0 |
76.4 |
76.4 |
112.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.109 |
2.971 |
2.971 |
2.971 |
90.0 |
90.0 |
90.0 |
DFT |
12.605 |
2.932 |
2.932 |
2.932 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.0 |
48.7 |
48.7 |
0.0 |
0.0 |
0.0 |
48.7 |
45.0 |
48.7 |
0.0 |
0.0 |
0.0 |
48.7 |
48.7 |
45.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.698 |
3.975 |
3.975 |
3.975 |
90.0 |
90.0 |
90.0 |
DFT |
15.252 |
3.937 |
3.937 |
3.937 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.1 |
17.5 |
17.5 |
0.0 |
0.0 |
0.0 |
17.5 |
18.1 |
17.5 |
0.0 |
0.0 |
0.0 |
17.5 |
17.5 |
18.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.981 |
3.67 |
3.67 |
7.119 |
90.0 |
90.0 |
90.0 |
DFT |
15.411 |
3.654 |
3.654 |
6.925 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.8 |
38.2 |
17.0 |
0.0 |
0.0 |
0.0 |
38.2 |
26.8 |
17.0 |
0.0 |
0.0 |
0.0 |
17.0 |
17.0 |
47.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.118 |
3.66 |
3.66 |
14.474 |
90.0 |
90.0 |
90.0 |
DFT |
11.903 |
3.617 |
3.617 |
14.558 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
124.1 |
76.7 |
81.6 |
0.0 |
0.0 |
0.0 |
76.7 |
124.1 |
81.6 |
0.0 |
0.0 |
0.0 |
81.6 |
81.6 |
119.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.254 |
4.733 |
4.733 |
4.733 |
90.0 |
90.0 |
90.0 |
DFT |
12.907 |
4.691 |
4.691 |
4.691 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-25.3 |
85.5 |
85.5 |
0.0 |
0.0 |
0.0 |
85.5 |
-25.3 |
85.5 |
0.0 |
0.0 |
0.0 |
85.5 |
85.5 |
-25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-122.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-123.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-123.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.7 |
7.345 |
7.345 |
2.725 |
90.0 |
90.0 |
90.0 |
DFT |
14.286 |
7.349 |
7.349 |
2.645 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.0 |
50.2 |
30.4 |
0.0 |
0.0 |
0.0 |
50.2 |
59.0 |
30.4 |
0.0 |
0.0 |
0.0 |
30.4 |
30.4 |
46.1 |
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 |
23.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.44 |
5.669 |
5.669 |
4.439 |
90.0 |
90.0 |
120.0 |
DFT |
15.161 |
5.569 |
5.569 |
4.515 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.5 |
7.3 |
7.1 |
0.0 |
0.0 |
0.0 |
7.3 |
22.5 |
7.1 |
0.0 |
0.0 |
0.0 |
7.1 |
7.1 |
61.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.641 |
2.532 |
12.375 |
7.262 |
90.0 |
90.0 |
90.0 |
DFT |
12.308 |
2.512 |
12.34 |
7.149 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
154.1 |
39.2 |
33.4 |
0.0 |
0.0 |
0.0 |
39.2 |
119.2 |
51.2 |
0.0 |
0.0 |
0.0 |
33.4 |
51.2 |
113.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.4 |
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 |
6.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.205 |
3.607 |
3.607 |
6.552 |
90.0 |
90.0 |
90.0 |
DFT |
13.259 |
3.56 |
3.56 |
6.278 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.2 |
56.0 |
22.9 |
0.0 |
0.0 |
0.0 |
56.0 |
57.2 |
22.9 |
0.0 |
0.0 |
0.0 |
22.9 |
22.9 |
67.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.179 |
5.15 |
5.15 |
4.242 |
90.0 |
90.0 |
120.0 |
DFT |
11.918 |
5.102 |
5.102 |
4.229 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
131.1 |
66.5 |
35.3 |
0.0 |
0.0 |
0.0 |
66.5 |
131.1 |
35.3 |
0.0 |
0.0 |
0.0 |
35.3 |
35.3 |
157.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.132 |
5.154 |
5.154 |
8.438 |
90.0 |
90.0 |
120.0 |
DFT |
11.898 |
5.11 |
5.11 |
8.419 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.1 |
73.7 |
43.1 |
0.0 |
0.0 |
0.0 |
73.7 |
141.1 |
43.1 |
0.0 |
0.0 |
0.0 |
43.1 |
43.1 |
157.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
11.885 |
7.106 |
7.106 |
2.446 |
90.0 |
90.0 |
120.0 |
DFT |
14.149 |
7.539 |
7.539 |
2.587 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32355.0 |
2.5 |
12389.1 |
0.0 |
-3.9 |
-0.1 |
2.5 |
-32106.2 |
-12388.9 |
0.0 |
3.9 |
0.0 |
12389.1 |
-12388.9 |
212.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.7 |
0.0 |
0.0 |
-3.9 |
3.9 |
0.0 |
0.0 |
40.7 |
0.0 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
61.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.083 |
5.73 |
5.73 |
3.68 |
90.0 |
90.0 |
90.0 |
DFT |
11.882 |
5.696 |
5.696 |
3.663 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
139.4 |
67.3 |
78.3 |
0.0 |
0.0 |
-25.3 |
67.3 |
139.4 |
78.3 |
0.0 |
0.0 |
25.3 |
78.3 |
78.3 |
131.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.8 |
0.0 |
-25.3 |
25.3 |
0.0 |
0.0 |
0.0 |
50.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.777 |
4.65 |
4.65 |
8.83 |
90.0 |
90.0 |
120.0 |
DFT |
13.683 |
5.025 |
5.025 |
7.509 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.9 |
23.3 |
6.8 |
0.0 |
0.0 |
0.0 |
23.3 |
54.9 |
6.8 |
0.0 |
0.0 |
0.0 |
6.8 |
6.8 |
88.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.522 |
4.483 |
4.483 |
6.474 |
90.0 |
90.0 |
120.0 |
DFT |
12.169 |
4.443 |
4.443 |
6.407 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.7 |
53.8 |
30.0 |
0.0 |
0.0 |
0.0 |
53.8 |
132.7 |
30.0 |
0.0 |
0.0 |
0.0 |
30.0 |
30.0 |
155.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-49.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-49.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
11.997 |
5.769 |
5.769 |
5.769 |
90.0 |
90.0 |
90.0 |
DFT |
11.938 |
5.759 |
5.759 |
5.759 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.4 |
73.3 |
73.3 |
0.0 |
0.0 |
0.0 |
73.3 |
70.4 |
73.3 |
0.0 |
0.0 |
0.0 |
73.3 |
73.3 |
70.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.187 |
4.116 |
4.116 |
4.984 |
90.0 |
90.0 |
120.0 |
DFT |
12.037 |
4.108 |
4.108 |
4.942 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
109.7 |
40.9 |
19.1 |
0.0 |
0.0 |
0.0 |
40.9 |
109.7 |
19.1 |
0.0 |
0.0 |
0.0 |
19.1 |
19.1 |
168.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
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 |
12.162 |
3.651 |
3.651 |
3.651 |
90.0 |
90.0 |
90.0 |
DFT |
11.855 |
3.62 |
3.62 |
3.62 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.6 |
83.7 |
83.7 |
0.0 |
0.0 |
0.0 |
83.7 |
122.6 |
83.7 |
0.0 |
0.0 |
0.0 |
83.7 |
83.7 |
122.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.769 |
2.606 |
2.606 |
8.684 |
90.0 |
90.0 |
120.0 |
DFT |
12.662 |
2.606 |
2.606 |
8.61 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.8 |
66.9 |
16.0 |
0.0 |
0.0 |
0.0 |
66.9 |
102.9 |
16.0 |
0.0 |
0.0 |
0.0 |
16.0 |
16.0 |
100.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
11.102 |
3.975 |
3.975 |
5.621 |
90.0 |
90.0 |
90.0 |
DFT |
15.067 |
3.97 |
3.97 |
7.649 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
152.1 |
-18.5 |
18.7 |
0.0 |
0.0 |
0.0 |
-18.5 |
152.1 |
18.7 |
0.0 |
0.0 |
0.0 |
18.7 |
18.7 |
114.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.859 |
8.677 |
6.266 |
2.549 |
90.0 |
90.0 |
90.0 |
DFT |
12.276 |
6.827 |
6.827 |
2.633 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.6 |
38.4 |
30.2 |
0.0 |
0.0 |
0.0 |
38.4 |
123.0 |
42.5 |
0.0 |
0.0 |
0.0 |
30.2 |
42.5 |
129.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
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 |
13.851 |
4.898 |
4.898 |
7.999 |
90.0 |
90.0 |
120.0 |
DFT |
13.594 |
4.873 |
4.873 |
7.933 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
134.6 |
64.7 |
54.9 |
0.0 |
0.0 |
0.0 |
64.7 |
134.6 |
54.9 |
0.0 |
0.0 |
0.0 |
54.9 |
54.9 |
135.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.053 |
4.656 |
4.656 |
6.737 |
90.0 |
90.0 |
120.0 |
DFT |
14.141 |
4.666 |
4.666 |
6.75 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.1 |
15.1 |
-5.2 |
0.0 |
0.0 |
0.0 |
15.1 |
54.1 |
-5.2 |
0.0 |
0.0 |
0.0 |
-5.2 |
-5.2 |
68.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-39.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-39.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.119 |
5.943 |
5.943 |
5.943 |
90.0 |
90.0 |
90.0 |
DFT |
12.823 |
5.898 |
5.898 |
5.898 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.2 |
44.9 |
44.9 |
0.0 |
0.0 |
0.0 |
44.9 |
49.2 |
44.9 |
0.0 |
0.0 |
0.0 |
44.9 |
44.9 |
49.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.236 |
5.606 |
5.606 |
8.955 |
90.0 |
90.0 |
120.0 |
DFT |
15.152 |
5.566 |
5.566 |
9.037 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.2 |
11.8 |
2.0 |
0.0 |
0.0 |
0.0 |
11.8 |
23.2 |
2.0 |
0.0 |
0.0 |
0.0 |
2.0 |
2.0 |
47.6 |
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 |
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 |
10.996 |
3.968 |
3.968 |
11.176 |
90.0 |
90.0 |
90.0 |
DFT |
15.071 |
3.955 |
3.955 |
15.416 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
159.3 |
-22.1 |
18.0 |
0.0 |
0.0 |
0.0 |
-22.1 |
159.3 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
18.0 |
159.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
91.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
91.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.025 |
2.589 |
2.589 |
3.886 |
90.0 |
90.0 |
90.0 |
DFT |
12.677 |
2.577 |
2.577 |
3.818 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.8 |
30.7 |
40.9 |
0.0 |
0.0 |
0.0 |
30.7 |
111.8 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
40.9 |
59.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
11.102 |
5.621 |
5.621 |
5.621 |
90.0 |
90.0 |
90.0 |
DFT |
15.202 |
6.242 |
6.242 |
6.242 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.9 |
18.7 |
18.7 |
0.0 |
0.0 |
0.0 |
18.7 |
114.9 |
18.7 |
0.0 |
0.0 |
0.0 |
18.7 |
18.7 |
114.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.3 |