gtinv-182 (Li-Sn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.2 |
-0.3556 |
icsd-42773-01-[IrGe4] |
0.25 |
-0.3828 |
icsd-188260-01-[Heusler-AlCu2Mn] |
0.25 |
-0.3828 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.3828 |
icsd-420250-10-[LiPd2Tl] |
0.25 |
-0.3828 |
icsd-189695-10-[CuHg2Ti] |
0.3333 |
-0.3723 |
icsd-58607-01-[Au2Ti] |
0.3333 |
-0.3723 |
icsd-58471-10-[CuZr2] |
0.3333 |
-0.3723 |
icsd-652553-01-[AlCr2-MoSi2] |
0.5 |
-0.3283 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.3283 |
icsd-108707-01-[HgMn] |
0.5 |
-0.3283 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.3283 |
icsd-59508-01-[AuCu] |
0.5 |
-0.3283 |
icsd-106325-01-[BiIn] |
0.5 |
-0.3283 |
icsd-262070-01-[AlLi(hP8)] |
1.0 |
0.0 |
Sn |
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] |
-3.01508 |
-3.01355 |
icsd-105521-10-[Al5W] |
-2.97608 |
-2.97697 |
icsd-107998-10-[MoNi4] |
-2.95314 |
-2.95266 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.95269 |
-2.95772 |
icsd-42773-10-[IrGe4] |
-2.93382 |
-2.93616 |
icsd-69199-01-[U3Si] |
-2.93253 |
-2.93156 |
icsd-609153-01-[AlPt3] |
-2.93253 |
-2.9315 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.93253 |
-2.93139 |
icsd-99787-10-[Fe3Pt] |
-2.93253 |
-2.93139 |
icsd-648572-01-[CuInPt2] |
-2.93253 |
-2.93139 |
icsd-416747-01-[Al3Zr] |
-2.92906 |
-2.92801 |
icsd-640726-10-[CuSmP2] |
-2.92906 |
-2.92801 |
icsd-643301-01-[Au3Cd] |
-2.92906 |
-2.92801 |
icsd-150584-10-[Fe13Ge3] |
-2.92859 |
-2.91751 |
icsd-649037-01-[Ni3Ti] |
-2.92197 |
-2.92312 |
icsd-105191-01-[Al3Ti] |
-2.92083 |
-2.92172 |
icsd-420250-01-[LiPd2Tl] |
-2.92083 |
-2.92172 |
icsd-648748-10-[Pd4Se] |
-2.92068 |
-2.92332 |
icsd-104506-01-[Ni3Sn] |
-2.91169 |
-2.91327 |
icsd-260285-01-[UCl3] |
-2.91168 |
-2.91239 |
icsd-635642-01-[Hg5Mn2] |
-2.90656 |
-2.92176 |
icsd-639148-10-[NiHg4] |
-2.90559 |
-2.9038 |
icsd-108762-10-[Hg4Pt] |
-2.90559 |
-2.9038 |
icsd-424636-10-[MnGa4] |
-2.90559 |
-2.9038 |
icsd-167735-10-[Ru2B3] |
-2.90284 |
-2.90273 |
icsd-155842-10-[Co5Fe11] |
-2.86738 |
-2.8694 |
icsd-5258-01-[FeSi2] |
-2.8655 |
-2.86611 |
icsd-189695-01-[CuHg2Ti] |
-2.85244 |
-2.85045 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.85244 |
-2.85045 |
icsd-635208-10-[CoGa3] |
-2.84614 |
-2.84409 |
icsd-16504-01-[CrSi2] |
-2.84013 |
-2.84064 |
icsd-30446-01-[Fe2B] |
-2.82462 |
-2.82538 |
icsd-59586-01-[Pd5Th3] |
-2.82301 |
-2.82301 |
icsd-248490-10-[Pt2Si] |
-2.80579 |
-2.80668 |
icsd-638227-10-[Fluorite-CaF2] |
-2.80578 |
-2.80728 |
icsd-169457-10-[ZrH2] |
-2.80574 |
-2.80675 |
icsd-106786-10-[Hg2Pt] |
-2.80125 |
-2.80114 |
icsd-69557-10-[CdI2(hP9)] |
-2.80068 |
-2.80138 |
icsd-58471-01-[CuZr2] |
-2.79903 |
-2.79707 |
icsd-58607-10-[Au2Ti] |
-2.79895 |
-2.79709 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.79876 |
-2.79711 |
icsd-611176-01-[Fe2P] |
-2.78766 |
-2.78704 |
icsd-103995-01-[Ga3Ti2] |
-2.78753 |
-2.78738 |
icsd-105726-01-[Pd5Ti3] |
-2.78564 |
-2.78684 |
icsd-105948-01-[InNi2] |
-2.77811 |
-2.77761 |
icsd-161133-10-[Fe2Si(HT)] |
-2.77811 |
-2.77761 |
icsd-629380-10-[Al3Os2] |
-2.77762 |
-2.7781 |
icsd-185626-10-[Al3Ni2] |
-2.77087 |
-2.77125 |
icsd-409859-10-[La2Sb] |
-2.76718 |
-2.76726 |
icsd-655706-10-[Cu2Te(HT)] |
-2.76133 |
-2.76242 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.75803 |
-2.75878 |
icsd-239-10-[Cu3Se2] |
-2.73347 |
-2.73357 |
icsd-639227-10-[Si2U3] |
-2.72766 |
-2.72829 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.72691 |
-2.72574 |
icsd-108707-01-[HgMn] |
-2.72448 |
-2.72369 |
icsd-59508-01-[AuCu] |
-2.72447 |
-2.72369 |
icsd-633467-01-[FeSe(tP2)] |
-2.72446 |
-2.72368 |
icsd-42428-01-[Fe3Pt] |
-2.7244 |
-2.72366 |
icsd-106325-01-[BiIn] |
-2.7244 |
-2.7235 |
icsd-639879-10-[In5In4] |
-2.72277 |
-2.7223 |
icsd-16606-01-[Nb3Te4] |
-2.72205 |
-2.72346 |
icsd-102712-01-[CoU] |
-2.7145 |
-2.7169 |
icsd-650527-01-[CsCl] |
-2.71437 |
-2.71354 |
icsd-659829-01-[Al2Li3] |
-2.71338 |
-2.71049 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.71246 |
-2.71249 |
icsd-246555-10-[Co2Nd] |
-2.698 |
-2.70163 |
icsd-611457-01-[NbAs] |
-2.68961 |
-2.68994 |
icsd-105636-01-[PbU] |
-2.68961 |
-2.68994 |
icsd-644708-01-[WC] |
-2.66142 |
-2.66155 |
icsd-659856-01-[LiPt] |
-2.66141 |
-2.66155 |
icsd-55492-01-[BaPt] |
-2.65859 |
-2.65924 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.65648 |
-2.65589 |
icsd-626692-01-[Nickeline-NiAs] |
-2.64967 |
-2.65017 |
icsd-168897-01-[LaI] |
-2.64966 |
-2.65016 |
icsd-611618-01-[TiAs] |
-2.64824 |
-2.64866 |
icsd-618702-01-[ScTe] |
-2.64823 |
-2.64866 |
icsd-659806-01-[GeTe(subcell)] |
-2.64655 |
-2.6467 |
icsd-639037-01-[HgIn] |
-2.64655 |
-2.6467 |
icsd-52294-01-[GeTe(supercell)] |
-2.64655 |
-2.6467 |
icsd-618295-01-[MoC1-x] |
-2.64332 |
-2.64347 |
icsd-629406-10-[Cu4Ti3] |
-2.63578 |
-2.63304 |
icsd-73839-10-[Ni3S2] |
-2.59904 |
-2.59799 |
icsd-100654-01-[BiSe] |
-2.59421 |
-2.59385 |
icsd-103775-01-[NaTl] |
-2.58229 |
-2.582 |
icsd-240119-01-[AlLi] |
-2.58228 |
-2.58177 |
icsd-629406-01-[Cu4Ti3] |
-2.57476 |
-2.57589 |
icsd-103995-10-[Ga3Ti2] |
-2.57151 |
-2.57241 |
icsd-629380-01-[Al3Os2] |
-2.55761 |
-2.55815 |
icsd-161109-01-[CoSn] |
-2.5525 |
-2.55272 |
icsd-262070-01-[AlLi(hP8)] |
-2.55194 |
-2.55273 |
icsd-16606-10-[Nb3Te4] |
-2.5499 |
-2.55135 |
icsd-639879-01-[In5In4] |
-2.53818 |
-2.53856 |
icsd-105726-10-[Pd5Ti3] |
-2.53419 |
-2.53495 |
icsd-639227-01-[Si2U3] |
-2.53204 |
-2.53307 |
icsd-59586-10-[Pd5Th3] |
-2.51941 |
-2.52294 |
icsd-659829-10-[Al2Li3] |
-2.5096 |
-2.50534 |
icsd-239-01-[Cu3Se2] |
-2.5058 |
-2.50611 |
icsd-58607-01-[Au2Ti] |
-2.50562 |
-2.50566 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.5056 |
-2.50565 |
icsd-58471-10-[CuZr2] |
-2.50559 |
-2.50564 |
icsd-185626-01-[Al3Ni2] |
-2.49849 |
-2.49838 |
icsd-611176-10-[Fe2P] |
-2.48817 |
-2.48382 |
icsd-105948-10-[InNi2] |
-2.45508 |
-2.45507 |
icsd-161133-01-[Fe2Si(HT)] |
-2.45508 |
-2.45507 |
icsd-16504-10-[CrSi2] |
-2.44426 |
-2.44451 |
icsd-155842-01-[Co5Fe11] |
-2.43605 |
-2.43827 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.42635 |
-2.4269 |
icsd-30446-10-[Fe2B] |
-2.39388 |
-2.39431 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.38457 |
-2.38454 |
icsd-189695-10-[CuHg2Ti] |
-2.38457 |
-2.38454 |
icsd-105191-10-[Al3Ti] |
-2.38449 |
-2.38455 |
icsd-420250-10-[LiPd2Tl] |
-2.38447 |
-2.38454 |
icsd-106786-01-[Hg2Pt] |
-2.38016 |
-2.3792 |
icsd-409859-01-[La2Sb] |
-2.37817 |
-2.37816 |
icsd-42472-01-[CoO] |
-2.36239 |
-2.36171 |
icsd-181788-01-[NaCl] |
-2.36239 |
-2.36168 |
icsd-635642-10-[Hg5Mn2] |
-2.35429 |
-2.34467 |
icsd-5258-10-[FeSi2] |
-2.33866 |
-2.33928 |
icsd-260285-10-[UCl3] |
-2.3247 |
-2.32492 |
icsd-104506-10-[Ni3Sn] |
-2.32467 |
-2.32493 |
icsd-655706-01-[Cu2Te(HT)] |
-2.32274 |
-2.32385 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.31901 |
-2.3189 |
icsd-73839-01-[Ni3S2] |
-2.31399 |
-2.31466 |
icsd-643301-10-[Au3Cd] |
-2.31335 |
-2.31194 |
icsd-416747-10-[Al3Zr] |
-2.31326 |
-2.3119 |
icsd-640726-01-[CuSmP2] |
-2.31323 |
-2.31191 |
icsd-649037-10-[Ni3Ti] |
-2.30571 |
-2.30641 |
icsd-246555-01-[Co2Nd] |
-2.30216 |
-2.30252 |
icsd-69557-01-[CdI2(hP9)] |
-2.29536 |
-2.29543 |
icsd-99787-01-[Fe3Pt] |
-2.27932 |
-2.27954 |
icsd-609153-10-[AlPt3] |
-2.27931 |
-2.2793 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.27931 |
-2.27953 |
icsd-648572-10-[CuInPt2] |
-2.27931 |
-2.27953 |
icsd-69199-10-[U3Si] |
-2.27918 |
-2.27907 |
icsd-107998-01-[MoNi4] |
-2.26469 |
-2.26458 |
icsd-635208-01-[CoGa3] |
-2.24053 |
-2.2456 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.20744 |
-2.20739 |
icsd-150584-01-[Fe13Ge3] |
-2.20707 |
-2.20804 |
icsd-42773-01-[IrGe4] |
-2.19744 |
-2.20761 |
icsd-638227-01-[Fluorite-CaF2] |
-2.19246 |
-2.19219 |
icsd-248490-01-[Pt2Si] |
-2.19246 |
-2.19226 |
icsd-169457-01-[ZrH2] |
-2.19246 |
-2.19227 |
icsd-648748-01-[Pd4Se] |
-2.18779 |
-2.18826 |
icsd-105521-01-[Al5W] |
-2.13577 |
-2.13573 |
icsd-424636-01-[MnGa4] |
-2.10269 |
-2.10255 |
icsd-108762-01-[Hg4Pt] |
-2.10269 |
-2.10255 |
icsd-639148-01-[NiHg4] |
-2.10269 |
-2.10255 |
icsd-167735-01-[Ru2B3] |
-2.02623 |
-2.02705 |
icsd-97006-01-[InMg2] |
-1.89157 |
-1.89053 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.74095 |
-1.7463 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.605 |
6.908 |
6.908 |
6.908 |
90.0 |
90.0 |
90.0 |
DFT |
20.887 |
6.94 |
6.94 |
6.94 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.5 |
26.0 |
26.0 |
0.0 |
0.0 |
0.0 |
26.0 |
40.5 |
26.0 |
0.0 |
0.0 |
0.0 |
26.0 |
26.0 |
40.5 |
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 |
17.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.771 |
4.743 |
4.743 |
5.782 |
90.0 |
90.0 |
120.0 |
DFT |
19.052 |
4.773 |
4.773 |
5.793 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.6 |
22.0 |
-1.0 |
0.0 |
0.0 |
0.0 |
22.0 |
65.6 |
-1.0 |
0.0 |
0.0 |
0.0 |
-1.0 |
-1.0 |
64.4 |
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 |
21.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.8 |
3.304 |
3.304 |
4.613 |
90.0 |
90.0 |
120.0 |
DFT |
21.882 |
3.298 |
3.298 |
4.645 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.7 |
43.2 |
22.1 |
0.0 |
0.0 |
0.0 |
43.2 |
62.7 |
22.1 |
0.0 |
0.0 |
0.0 |
22.1 |
22.1 |
69.0 |
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 |
19.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.324 |
6.395 |
6.395 |
4.48 |
90.0 |
90.0 |
90.0 |
DFT |
18.343 |
6.34 |
6.34 |
4.563 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.8 |
27.4 |
23.5 |
0.0 |
0.0 |
-18.3 |
27.4 |
46.8 |
23.5 |
0.0 |
0.0 |
18.3 |
23.5 |
23.5 |
58.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
0.0 |
-18.3 |
18.3 |
0.0 |
0.0 |
0.0 |
24.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.188 |
4.574 |
4.574 |
9.632 |
90.0 |
90.0 |
90.0 |
DFT |
25.235 |
4.609 |
4.609 |
9.504 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.0 |
44.1 |
35.3 |
0.0 |
0.0 |
0.0 |
44.1 |
52.0 |
35.3 |
0.0 |
0.0 |
0.0 |
35.3 |
35.3 |
64.6 |
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 |
7.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.431 |
3.444 |
3.444 |
3.444 |
90.0 |
90.0 |
90.0 |
DFT |
20.593 |
3.453 |
3.453 |
3.453 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.5 |
31.6 |
31.6 |
0.0 |
0.0 |
0.0 |
31.6 |
47.5 |
31.6 |
0.0 |
0.0 |
0.0 |
31.6 |
31.6 |
47.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.915 |
4.229 |
4.229 |
4.229 |
90.0 |
90.0 |
90.0 |
DFT |
18.82 |
4.222 |
4.222 |
4.222 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.2 |
29.9 |
29.9 |
0.0 |
0.0 |
0.0 |
29.9 |
20.2 |
29.9 |
0.0 |
0.0 |
0.0 |
29.9 |
29.9 |
20.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.415 |
3.616 |
3.616 |
8.911 |
90.0 |
90.0 |
90.0 |
DFT |
19.422 |
3.618 |
3.618 |
8.902 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.7 |
39.8 |
19.8 |
0.0 |
0.0 |
0.0 |
39.8 |
29.7 |
19.8 |
0.0 |
0.0 |
0.0 |
19.8 |
19.8 |
93.7 |
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 |
26.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.126 |
4.609 |
4.609 |
18.924 |
90.0 |
90.0 |
90.0 |
DFT |
25.233 |
4.607 |
4.607 |
19.024 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.6 |
38.9 |
34.1 |
0.0 |
0.0 |
0.0 |
38.9 |
51.6 |
34.1 |
0.0 |
0.0 |
0.0 |
34.1 |
34.1 |
59.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
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 |
21.35 |
5.548 |
5.548 |
5.548 |
90.0 |
90.0 |
90.0 |
DFT |
21.562 |
5.567 |
5.567 |
5.567 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.3 |
42.5 |
42.5 |
0.0 |
0.0 |
0.0 |
42.5 |
38.3 |
42.5 |
0.0 |
0.0 |
0.0 |
42.5 |
42.5 |
38.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.473 |
7.92 |
7.92 |
3.423 |
90.0 |
90.0 |
90.0 |
DFT |
21.491 |
7.961 |
7.961 |
3.391 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.9 |
31.4 |
34.4 |
0.0 |
0.0 |
0.0 |
31.4 |
48.9 |
34.4 |
0.0 |
0.0 |
0.0 |
34.4 |
34.4 |
62.3 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.939 |
5.984 |
5.984 |
4.886 |
90.0 |
90.0 |
120.0 |
DFT |
18.627 |
5.989 |
5.989 |
4.798 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
20.2 |
15.2 |
0.0 |
0.0 |
0.0 |
20.2 |
49.1 |
15.2 |
0.0 |
0.0 |
0.0 |
15.2 |
15.2 |
65.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.5 |
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 |
24.445 |
3.312 |
15.735 |
8.939 |
73.39 |
80.39 |
86.28 |
DFT |
24.657 |
3.414 |
15.771 |
8.243 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.4 |
31.6 |
35.4 |
-2.8 |
0.8 |
-0.9 |
31.6 |
54.9 |
43.5 |
-0.2 |
-1.1 |
-1.4 |
35.4 |
43.5 |
60.7 |
-1.6 |
-0.9 |
-0.7 |
-2.8 |
-0.2 |
-1.6 |
6.5 |
-0.4 |
2.0 |
0.8 |
-1.1 |
-0.9 |
-0.4 |
1.9 |
0.0 |
-0.9 |
-1.4 |
-0.7 |
2.0 |
0.0 |
1.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.132 |
4.617 |
4.617 |
7.074 |
90.0 |
90.0 |
90.0 |
DFT |
27.502 |
5.095 |
5.095 |
6.357 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.3 |
14.8 |
21.8 |
0.0 |
0.0 |
0.0 |
14.8 |
27.3 |
21.8 |
0.0 |
0.0 |
0.0 |
21.8 |
21.8 |
54.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-271612.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-271612.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.491 |
6.558 |
6.558 |
5.475 |
90.0 |
90.0 |
120.0 |
DFT |
25.206 |
6.499 |
6.499 |
5.513 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.1 |
45.2 |
37.9 |
0.0 |
0.0 |
0.0 |
45.2 |
58.1 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
37.9 |
61.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.4 |
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 |
25.317 |
6.571 |
6.571 |
10.833 |
90.0 |
90.0 |
120.0 |
DFT |
25.24 |
6.566 |
6.566 |
10.817 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.7 |
37.7 |
32.1 |
0.0 |
0.0 |
0.0 |
37.7 |
58.7 |
32.1 |
0.0 |
0.0 |
0.0 |
32.1 |
32.1 |
60.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.037 |
8.168 |
8.168 |
3.121 |
90.0 |
90.0 |
120.0 |
DFT |
19.798 |
8.178 |
8.178 |
3.076 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.3 |
25.8 |
11.4 |
0.0 |
0.0 |
0.0 |
25.8 |
60.3 |
11.4 |
0.0 |
0.0 |
0.0 |
11.4 |
11.4 |
82.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.923 |
7.41 |
7.41 |
4.721 |
90.0 |
90.0 |
90.0 |
DFT |
25.788 |
7.518 |
7.518 |
4.563 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.5 |
37.9 |
43.5 |
0.0 |
0.0 |
-1.8 |
37.9 |
49.5 |
43.5 |
0.0 |
0.0 |
1.8 |
43.5 |
43.5 |
44.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
0.0 |
-1.8 |
1.8 |
0.0 |
0.0 |
0.0 |
2.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.239 |
5.582 |
5.582 |
8.555 |
90.0 |
90.0 |
120.0 |
DFT |
19.501 |
5.517 |
5.517 |
8.879 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.5 |
27.4 |
23.6 |
0.0 |
0.0 |
0.0 |
27.4 |
43.5 |
23.6 |
0.0 |
0.0 |
0.0 |
23.6 |
23.6 |
32.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-24.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-24.8 |
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 |
24.06 |
5.504 |
5.504 |
8.254 |
90.0 |
90.0 |
120.0 |
DFT |
24.099 |
5.521 |
5.521 |
8.217 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.4 |
38.2 |
33.8 |
0.0 |
0.0 |
0.0 |
38.2 |
58.4 |
33.8 |
0.0 |
0.0 |
0.0 |
33.8 |
33.8 |
65.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.945 |
7.46 |
7.46 |
7.46 |
90.0 |
90.0 |
90.0 |
DFT |
25.651 |
7.432 |
7.432 |
7.432 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.9 |
60.5 |
60.5 |
0.0 |
0.0 |
0.0 |
60.5 |
41.9 |
60.5 |
0.0 |
0.0 |
0.0 |
60.5 |
60.5 |
41.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.343 |
5.377 |
5.377 |
6.609 |
90.0 |
90.0 |
130.14 |
DFT |
24.051 |
5.114 |
5.114 |
6.372 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.3 |
38.8 |
40.6 |
0.0 |
0.0 |
4.9 |
38.8 |
64.9 |
37.5 |
0.0 |
0.0 |
0.2 |
40.6 |
37.5 |
63.0 |
0.0 |
0.0 |
-1.8 |
0.0 |
0.0 |
0.0 |
-20689.0 |
32620.2 |
0.0 |
0.0 |
0.0 |
0.0 |
32620.2 |
-44549.6 |
0.0 |
4.9 |
0.2 |
-1.8 |
0.0 |
0.0 |
10.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.054 |
4.645 |
4.645 |
4.645 |
90.0 |
90.0 |
90.0 |
DFT |
25.189 |
4.653 |
4.653 |
4.653 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.4 |
32.7 |
32.7 |
0.0 |
0.0 |
0.0 |
32.7 |
52.4 |
32.7 |
0.0 |
0.0 |
0.0 |
32.7 |
32.7 |
52.4 |
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 |
19.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.769 |
3.296 |
3.296 |
9.256 |
90.0 |
90.0 |
120.0 |
DFT |
21.908 |
3.288 |
3.288 |
9.36 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.1 |
41.6 |
13.8 |
0.0 |
0.0 |
0.0 |
41.6 |
57.1 |
13.8 |
0.0 |
0.0 |
0.0 |
13.8 |
13.8 |
71.8 |
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 |
7.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.981 |
4.668 |
4.668 |
6.602 |
90.0 |
90.0 |
90.0 |
DFT |
17.95 |
4.649 |
4.649 |
6.645 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.3 |
-13.7 |
13.3 |
0.0 |
0.0 |
0.0 |
-13.7 |
62.3 |
13.3 |
0.0 |
0.0 |
0.0 |
13.3 |
13.3 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.252 |
7.208 |
7.208 |
4.283 |
90.0 |
90.0 |
90.0 |
DFT |
22.335 |
7.217 |
7.217 |
4.288 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.4 |
40.4 |
40.1 |
0.0 |
0.0 |
0.0 |
40.4 |
50.4 |
40.1 |
0.0 |
0.0 |
0.0 |
40.1 |
40.1 |
71.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
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 |
23.993 |
4.678 |
7.224 |
9.006 |
90.0 |
90.0 |
108.89 |
DFT |
28.056 |
6.519 |
6.519 |
9.147 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.0 |
38.0 |
33.4 |
0.0 |
0.0 |
0.0 |
38.0 |
54.0 |
30.4 |
0.0 |
0.0 |
0.0 |
33.4 |
30.4 |
55.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.415 |
5.104 |
5.104 |
7.744 |
90.0 |
90.0 |
120.0 |
DFT |
19.383 |
5.084 |
5.084 |
7.794 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.9 |
29.3 |
18.6 |
0.0 |
0.0 |
0.0 |
29.3 |
59.9 |
18.6 |
0.0 |
0.0 |
0.0 |
18.6 |
18.6 |
63.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-75.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-75.4 |
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 |
23.771 |
7.245 |
7.245 |
7.245 |
90.0 |
90.0 |
90.0 |
DFT |
23.535 |
7.221 |
7.221 |
7.221 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.8 |
45.1 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
25.8 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
45.1 |
25.8 |
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 |
7.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.858 |
5.981 |
5.981 |
9.741 |
90.0 |
90.0 |
120.0 |
DFT |
18.701 |
5.976 |
5.976 |
9.676 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.4 |
28.9 |
15.5 |
0.0 |
0.0 |
0.0 |
28.9 |
41.4 |
15.5 |
0.0 |
0.0 |
0.0 |
15.5 |
15.5 |
68.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.461 |
4.706 |
4.706 |
13.339 |
90.0 |
90.0 |
90.0 |
DFT |
18.643 |
4.169 |
4.169 |
17.166 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.4 |
-8.8 |
23.2 |
0.0 |
0.0 |
0.0 |
-8.8 |
73.4 |
23.2 |
0.0 |
0.0 |
0.0 |
23.2 |
23.2 |
42.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.166 |
3.141 |
3.141 |
4.29 |
90.0 |
90.0 |
90.0 |
DFT |
21.135 |
3.126 |
3.126 |
4.324 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.6 |
10.5 |
23.7 |
0.0 |
0.0 |
0.0 |
10.5 |
89.6 |
23.7 |
0.0 |
0.0 |
0.0 |
23.7 |
23.7 |
52.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
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 |
17.981 |
6.602 |
6.602 |
6.602 |
90.0 |
90.0 |
90.0 |
DFT |
17.923 |
6.594 |
6.594 |
6.594 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.3 |
13.3 |
13.3 |
0.0 |
0.0 |
0.0 |
13.3 |
35.3 |
13.3 |
0.0 |
0.0 |
0.0 |
13.3 |
13.3 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |