gtinv-626 (Li-Al-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.1667 |
-0.0939 |
icsd-105521-01-[Al5W] |
0.4 |
-0.1899 |
icsd-659829-10-[Al2Li3] |
0.4 |
-0.1899 |
icsd-73839-01-[Ni3S2] |
0.4444 |
-0.1911 |
icsd-639879-01-[In5In4] |
0.5 |
-0.1828 |
icsd-103775-01-[NaTl] |
0.5 |
-0.1828 |
icsd-240119-01-[AlLi] |
0.5 |
-0.1828 |
icsd-105636-01-[PbU] |
0.5 |
-0.1828 |
icsd-611457-01-[NbAs] |
0.75 |
-0.0976 |
icsd-181127-10-[Auricupride-AuCu3] |
0.75 |
-0.0976 |
icsd-609153-01-[AlPt3] |
0.75 |
-0.0976 |
icsd-69199-01-[U3Si] |
0.75 |
-0.0976 |
icsd-99787-10-[Fe3Pt] |
0.75 |
-0.0976 |
icsd-648572-01-[CuInPt2] |
1.0 |
0.0 |
Al |
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] |
-3.20999 |
-3.21747 |
icsd-97006-10-[InMg2] |
-3.19727 |
-3.19803 |
icsd-105521-10-[Al5W] |
-3.15626 |
-3.15605 |
icsd-107998-10-[MoNi4] |
-3.11999 |
-3.12122 |
icsd-609153-01-[AlPt3] |
-3.07013 |
-3.07039 |
icsd-69199-01-[U3Si] |
-3.07013 |
-3.07039 |
icsd-648572-01-[CuInPt2] |
-3.07013 |
-3.0705 |
icsd-99787-10-[Fe3Pt] |
-3.07013 |
-3.0705 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.07013 |
-3.0705 |
icsd-150584-10-[Fe13Ge3] |
-3.06039 |
-3.06009 |
icsd-649037-01-[Ni3Ti] |
-3.05806 |
-3.06276 |
icsd-643301-01-[Au3Cd] |
-3.05759 |
-3.06106 |
icsd-640726-10-[CuSmP2] |
-3.05759 |
-3.06106 |
icsd-416747-01-[Al3Zr] |
-3.05759 |
-3.06106 |
icsd-420250-01-[LiPd2Tl] |
-3.05671 |
-3.05658 |
icsd-105191-01-[Al3Ti] |
-3.05671 |
-3.05658 |
icsd-260285-01-[UCl3] |
-3.04635 |
-3.04594 |
icsd-104506-01-[Ni3Sn] |
-3.04635 |
-3.04581 |
icsd-42773-10-[IrGe4] |
-2.99998 |
-3.00432 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.97327 |
-2.97022 |
icsd-189695-01-[CuHg2Ti] |
-2.97324 |
-2.97022 |
icsd-155842-10-[Co5Fe11] |
-2.95786 |
-2.96195 |
icsd-648748-10-[Pd4Se] |
-2.95111 |
-2.95018 |
icsd-167735-10-[Ru2B3] |
-2.94019 |
-2.94272 |
icsd-58471-01-[CuZr2] |
-2.91499 |
-2.91537 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.91494 |
-2.91538 |
icsd-58607-10-[Au2Ti] |
-2.91487 |
-2.91537 |
icsd-635642-01-[Hg5Mn2] |
-2.89396 |
-2.89382 |
icsd-611176-01-[Fe2P] |
-2.88714 |
-2.87967 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.87816 |
-2.87829 |
icsd-69557-10-[CdI2(hP9)] |
-2.86972 |
-2.86955 |
icsd-16504-01-[CrSi2] |
-2.86131 |
-2.86092 |
icsd-246555-10-[Co2Nd] |
-2.85499 |
-2.85458 |
icsd-105726-01-[Pd5Ti3] |
-2.84211 |
-2.8429 |
icsd-105948-01-[InNi2] |
-2.83725 |
-2.83776 |
icsd-161133-10-[Fe2Si(HT)] |
-2.83724 |
-2.83776 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.82575 |
-2.82767 |
icsd-409859-10-[La2Sb] |
-2.82206 |
-2.82202 |
icsd-103995-01-[Ga3Ti2] |
-2.81413 |
-2.81423 |
icsd-635208-10-[CoGa3] |
-2.81088 |
-2.81059 |
icsd-5258-01-[FeSi2] |
-2.79877 |
-2.79826 |
icsd-629380-10-[Al3Os2] |
-2.7987 |
-2.79919 |
icsd-659829-01-[Al2Li3] |
-2.78302 |
-2.76922 |
icsd-59586-01-[Pd5Th3] |
-2.78044 |
-2.78037 |
icsd-424636-10-[MnGa4] |
-2.75788 |
-2.75783 |
icsd-108762-10-[Hg4Pt] |
-2.75788 |
-2.75783 |
icsd-639148-10-[NiHg4] |
-2.75788 |
-2.75783 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.75729 |
-2.75574 |
icsd-30446-01-[Fe2B] |
-2.74265 |
-2.74238 |
icsd-629406-10-[Cu4Ti3] |
-2.74152 |
-2.7406 |
icsd-239-10-[Cu3Se2] |
-2.72224 |
-2.72217 |
icsd-611457-01-[NbAs] |
-2.70018 |
-2.70028 |
icsd-105636-01-[PbU] |
-2.70018 |
-2.70028 |
icsd-103775-01-[NaTl] |
-2.70018 |
-2.7003 |
icsd-240119-01-[AlLi] |
-2.70018 |
-2.70029 |
icsd-639879-10-[In5In4] |
-2.69067 |
-2.69041 |
icsd-655706-10-[Cu2Te(HT)] |
-2.67425 |
-2.67316 |
icsd-106786-10-[Hg2Pt] |
-2.66036 |
-2.66056 |
icsd-185626-10-[Al3Ni2] |
-2.64199 |
-2.64195 |
icsd-633467-01-[FeSe(tP2)] |
-2.63468 |
-2.63381 |
icsd-108707-01-[HgMn] |
-2.63468 |
-2.63382 |
icsd-106325-01-[BiIn] |
-2.63467 |
-2.63438 |
icsd-59508-01-[AuCu] |
-2.6346 |
-2.63382 |
icsd-42428-01-[Fe3Pt] |
-2.63459 |
-2.63403 |
icsd-248490-10-[Pt2Si] |
-2.62865 |
-2.62862 |
icsd-169457-10-[ZrH2] |
-2.62865 |
-2.62869 |
icsd-638227-10-[Fluorite-CaF2] |
-2.62859 |
-2.6285 |
icsd-102712-01-[CoU] |
-2.62052 |
-2.61699 |
icsd-650527-01-[CsCl] |
-2.61894 |
-2.61701 |
icsd-644708-01-[WC] |
-2.61631 |
-2.61609 |
icsd-659856-01-[LiPt] |
-2.61631 |
-2.61609 |
icsd-262070-01-[AlLi(hP8)] |
-2.6151 |
-2.6156 |
icsd-639227-10-[Si2U3] |
-2.61377 |
-2.61366 |
icsd-626692-01-[Nickeline-NiAs] |
-2.60948 |
-2.60929 |
icsd-168897-01-[LaI] |
-2.60947 |
-2.60929 |
icsd-639879-01-[In5In4] |
-2.60713 |
-2.60825 |
icsd-55492-01-[BaPt] |
-2.60203 |
-2.6024 |
icsd-611618-01-[TiAs] |
-2.60075 |
-2.60067 |
icsd-618702-01-[ScTe] |
-2.60068 |
-2.60069 |
icsd-618295-01-[MoC1-x] |
-2.59819 |
-2.59815 |
icsd-639037-01-[HgIn] |
-2.59272 |
-2.59266 |
icsd-659806-01-[GeTe(subcell)] |
-2.59272 |
-2.59266 |
icsd-52294-01-[GeTe(supercell)] |
-2.59272 |
-2.59266 |
icsd-100654-01-[BiSe] |
-2.58102 |
-2.58081 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.56149 |
-2.5629 |
icsd-73839-10-[Ni3S2] |
-2.53101 |
-2.52697 |
icsd-659829-10-[Al2Li3] |
-2.52332 |
-2.52438 |
icsd-16606-10-[Nb3Te4] |
-2.52265 |
-2.53459 |
icsd-16606-01-[Nb3Te4] |
-2.49571 |
-2.49638 |
icsd-629406-01-[Cu4Ti3] |
-2.48842 |
-2.48734 |
icsd-629380-01-[Al3Os2] |
-2.45917 |
-2.45966 |
icsd-103995-10-[Ga3Ti2] |
-2.44046 |
-2.44072 |
icsd-105726-10-[Pd5Ti3] |
-2.41257 |
-2.4128 |
icsd-639227-01-[Si2U3] |
-2.4109 |
-2.41073 |
icsd-239-01-[Cu3Se2] |
-2.37822 |
-2.37827 |
icsd-185626-01-[Al3Ni2] |
-2.37732 |
-2.38453 |
icsd-59586-10-[Pd5Th3] |
-2.3679 |
-2.3698 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.33676 |
-2.33648 |
icsd-58471-10-[CuZr2] |
-2.33674 |
-2.33648 |
icsd-58607-01-[Au2Ti] |
-2.33672 |
-2.3365 |
icsd-611176-10-[Fe2P] |
-2.31267 |
-2.30828 |
icsd-161109-01-[CoSn] |
-2.30358 |
-2.30247 |
icsd-5258-10-[FeSi2] |
-2.28594 |
-2.28579 |
icsd-155842-01-[Co5Fe11] |
-2.27005 |
-2.27158 |
icsd-69557-01-[CdI2(hP9)] |
-2.26116 |
-2.26089 |
icsd-16504-10-[CrSi2] |
-2.26098 |
-2.26033 |
icsd-30446-10-[Fe2B] |
-2.25436 |
-2.25535 |
icsd-161133-01-[Fe2Si(HT)] |
-2.24575 |
-2.24625 |
icsd-105948-10-[InNi2] |
-2.24575 |
-2.24625 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.24375 |
-2.24402 |
icsd-635642-10-[Hg5Mn2] |
-2.21966 |
-2.21988 |
icsd-643301-10-[Au3Cd] |
-2.1779 |
-2.17267 |
icsd-640726-01-[CuSmP2] |
-2.17786 |
-2.17268 |
icsd-416747-10-[Al3Zr] |
-2.1778 |
-2.17268 |
icsd-246555-01-[Co2Nd] |
-2.17736 |
-2.17717 |
icsd-655706-01-[Cu2Te(HT)] |
-2.17533 |
-2.17551 |
icsd-106786-01-[Hg2Pt] |
-2.16507 |
-2.16598 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.15902 |
-2.15917 |
icsd-181788-01-[NaCl] |
-2.15731 |
-2.15715 |
icsd-42472-01-[CoO] |
-2.15731 |
-2.15731 |
icsd-409859-01-[La2Sb] |
-2.15696 |
-2.15678 |
icsd-189695-10-[CuHg2Ti] |
-2.15568 |
-2.14888 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.15568 |
-2.14887 |
icsd-420250-10-[LiPd2Tl] |
-2.14253 |
-2.14237 |
icsd-105191-10-[Al3Ti] |
-2.1425 |
-2.14237 |
icsd-260285-10-[UCl3] |
-2.12229 |
-2.12132 |
icsd-104506-10-[Ni3Sn] |
-2.12228 |
-2.12125 |
icsd-649037-10-[Ni3Ti] |
-2.11649 |
-2.11782 |
icsd-609153-10-[AlPt3] |
-2.10575 |
-2.10671 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.10574 |
-2.10674 |
icsd-99787-01-[Fe3Pt] |
-2.10574 |
-2.10674 |
icsd-648572-10-[CuInPt2] |
-2.10574 |
-2.10674 |
icsd-69199-10-[U3Si] |
-2.10572 |
-2.10662 |
icsd-73839-01-[Ni3S2] |
-2.10269 |
-2.10902 |
icsd-107998-01-[MoNi4] |
-2.05396 |
-2.0543 |
icsd-635208-01-[CoGa3] |
-2.04711 |
-2.05128 |
icsd-150584-01-[Fe13Ge3] |
-2.00945 |
-2.01337 |
icsd-167735-01-[Ru2B3] |
-2.00335 |
-2.00302 |
icsd-42773-01-[IrGe4] |
-2.00285 |
-1.99694 |
icsd-648748-01-[Pd4Se] |
-1.99139 |
-1.99067 |
icsd-105521-01-[Al5W] |
-1.98649 |
-1.98615 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.9309 |
-1.93126 |
icsd-169457-01-[ZrH2] |
-1.92036 |
-1.92105 |
icsd-638227-01-[Fluorite-CaF2] |
-1.92035 |
-1.92098 |
icsd-248490-01-[Pt2Si] |
-1.92035 |
-1.92102 |
icsd-97006-01-[InMg2] |
-1.83094 |
-1.83036 |
icsd-424636-01-[MnGa4] |
-1.78196 |
-1.78118 |
icsd-108762-01-[Hg4Pt] |
-1.78196 |
-1.78118 |
icsd-639148-01-[NiHg4] |
-1.78196 |
-1.78118 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.69066 |
-1.67854 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.174 |
5.644 |
6.788 |
6.788 |
84.41 |
90.0 |
90.0 |
DFT |
15.766 |
6.319 |
6.319 |
6.319 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
105.5 |
26.3 |
26.5 |
-1.4 |
0.0 |
0.0 |
26.3 |
102.9 |
25.0 |
-2.4 |
0.0 |
0.0 |
26.5 |
25.0 |
103.9 |
-2.7 |
0.0 |
0.0 |
-1.4 |
-2.4 |
-2.7 |
40.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
-4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.7 |
25.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.773 |
4.609 |
4.609 |
5.471 |
90.0 |
90.0 |
120.0 |
DFT |
16.754 |
4.614 |
4.614 |
5.453 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.6 |
19.7 |
-0.8 |
0.0 |
0.0 |
0.0 |
19.7 |
79.6 |
-0.8 |
0.0 |
0.0 |
0.0 |
-0.8 |
-0.8 |
93.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.299 |
2.854 |
2.854 |
4.622 |
90.0 |
90.0 |
120.0 |
DFT |
16.264 |
2.852 |
2.852 |
4.619 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.9 |
49.7 |
21.5 |
0.0 |
0.0 |
0.0 |
49.7 |
77.9 |
21.5 |
0.0 |
0.0 |
0.0 |
21.5 |
21.5 |
139.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
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 |
18.047 |
6.452 |
6.452 |
4.335 |
90.0 |
90.0 |
90.0 |
DFT |
17.538 |
6.604 |
6.604 |
4.021 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.9 |
15.1 |
18.4 |
0.0 |
0.0 |
-16.7 |
15.1 |
34.9 |
18.4 |
0.0 |
0.0 |
16.7 |
18.4 |
18.4 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.1 |
0.0 |
-16.7 |
16.7 |
0.0 |
0.0 |
0.0 |
21.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.36 |
4.038 |
4.038 |
8.029 |
90.0 |
90.0 |
90.0 |
DFT |
16.402 |
4.028 |
4.028 |
8.088 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
129.2 |
56.3 |
55.7 |
0.0 |
0.0 |
0.0 |
56.3 |
129.2 |
55.7 |
0.0 |
0.0 |
0.0 |
55.7 |
55.7 |
131.4 |
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 |
29.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.586 |
3.147 |
3.147 |
3.147 |
90.0 |
90.0 |
90.0 |
DFT |
15.554 |
3.145 |
3.145 |
3.145 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.4 |
50.1 |
50.1 |
0.0 |
0.0 |
0.0 |
50.1 |
49.4 |
50.1 |
0.0 |
0.0 |
0.0 |
50.1 |
50.1 |
49.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.106 |
4.09 |
4.09 |
4.09 |
90.0 |
90.0 |
90.0 |
DFT |
17.318 |
4.107 |
4.107 |
4.107 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.3 |
24.1 |
24.1 |
0.0 |
0.0 |
0.0 |
24.1 |
16.3 |
24.1 |
0.0 |
0.0 |
0.0 |
24.1 |
24.1 |
16.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.009 |
3.383 |
3.383 |
8.915 |
90.0 |
90.0 |
90.0 |
DFT |
17.109 |
3.358 |
3.358 |
9.102 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
3.6 |
52.6 |
16.2 |
0.0 |
0.0 |
0.0 |
52.6 |
3.6 |
16.2 |
0.0 |
0.0 |
0.0 |
16.2 |
16.2 |
70.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.363 |
4.036 |
4.036 |
16.075 |
90.0 |
90.0 |
90.0 |
DFT |
16.358 |
4.03 |
4.03 |
16.113 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.0 |
50.4 |
50.2 |
0.0 |
0.0 |
0.0 |
50.4 |
114.0 |
50.2 |
0.0 |
0.0 |
0.0 |
50.2 |
50.2 |
118.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.112 |
5.051 |
5.051 |
5.051 |
90.0 |
90.0 |
90.0 |
DFT |
16.22 |
5.063 |
5.063 |
5.063 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.7 |
50.9 |
50.9 |
0.0 |
0.0 |
0.0 |
50.9 |
28.7 |
50.9 |
0.0 |
0.0 |
0.0 |
50.9 |
50.9 |
28.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.615 |
7.803 |
7.803 |
2.893 |
90.0 |
90.0 |
90.0 |
DFT |
17.618 |
7.861 |
7.861 |
2.851 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.7 |
41.1 |
25.7 |
0.0 |
0.0 |
0.0 |
41.1 |
64.7 |
25.7 |
0.0 |
0.0 |
0.0 |
25.7 |
25.7 |
83.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.465 |
5.565 |
6.486 |
4.491 |
90.0 |
90.0 |
125.64 |
DFT |
17.239 |
5.789 |
5.789 |
4.752 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.8 |
11.6 |
13.4 |
0.0 |
0.0 |
0.0 |
11.6 |
77.4 |
23.4 |
0.0 |
0.0 |
15.3 |
13.4 |
23.4 |
81.1 |
0.0 |
0.0 |
-14.8 |
0.0 |
0.0 |
0.0 |
28.7 |
-12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.4 |
20.3 |
0.0 |
0.0 |
15.3 |
-14.8 |
0.0 |
0.0 |
15.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.818 |
2.854 |
13.668 |
7.761 |
90.0 |
90.0 |
90.0 |
DFT |
16.806 |
2.882 |
13.802 |
7.605 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
110.3 |
40.0 |
32.5 |
0.0 |
0.0 |
0.0 |
40.0 |
101.0 |
39.8 |
0.0 |
0.0 |
0.0 |
32.5 |
39.8 |
85.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.585 |
4.068 |
4.068 |
6.739 |
90.0 |
90.0 |
90.0 |
DFT |
18.314 |
4.011 |
4.011 |
6.829 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.0 |
30.4 |
20.5 |
0.0 |
0.0 |
0.0 |
30.4 |
73.0 |
20.5 |
0.0 |
0.0 |
0.0 |
20.5 |
20.5 |
49.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.416 |
5.695 |
5.695 |
4.675 |
90.0 |
90.0 |
120.0 |
DFT |
16.377 |
5.681 |
5.681 |
4.688 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
109.6 |
44.9 |
53.2 |
0.0 |
0.0 |
0.0 |
44.9 |
109.6 |
53.2 |
0.0 |
0.0 |
0.0 |
53.2 |
53.2 |
122.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.296 |
5.681 |
5.681 |
9.329 |
90.0 |
90.0 |
120.0 |
DFT |
16.323 |
5.687 |
5.687 |
9.323 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
112.1 |
44.7 |
44.4 |
0.0 |
0.0 |
0.0 |
44.7 |
112.1 |
44.4 |
0.0 |
0.0 |
0.0 |
44.4 |
44.4 |
117.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
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 |
16.637 |
7.948 |
7.948 |
2.737 |
90.0 |
90.0 |
120.0 |
DFT |
17.016 |
8.074 |
8.074 |
2.713 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.6 |
16.6 |
-1.4 |
0.0 |
-41278.8 |
0.0 |
16.6 |
73.6 |
-1.4 |
0.0 |
-41278.8 |
0.0 |
-1.4 |
-1.4 |
65.9 |
0.0 |
-34329.7 |
0.0 |
0.0 |
0.0 |
0.0 |
2.5 |
0.0 |
0.0 |
-41278.8 |
-41278.8 |
-34329.7 |
0.0 |
13.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.446 |
6.412 |
6.412 |
4.0 |
90.0 |
90.0 |
90.0 |
DFT |
16.5 |
6.447 |
6.447 |
3.97 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.5 |
50.2 |
46.9 |
0.0 |
0.0 |
5.5 |
50.2 |
111.5 |
46.9 |
0.0 |
0.0 |
-5.5 |
46.9 |
46.9 |
123.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.8 |
0.0 |
5.5 |
-5.5 |
0.0 |
0.0 |
0.0 |
26.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.792 |
5.36 |
5.36 |
7.616 |
90.0 |
90.0 |
120.0 |
DFT |
15.881 |
5.378 |
5.378 |
7.61 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.6 |
37.0 |
37.0 |
0.0 |
0.0 |
0.0 |
37.0 |
62.6 |
37.0 |
0.0 |
0.0 |
0.0 |
37.0 |
37.0 |
115.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.766 |
4.867 |
4.867 |
7.356 |
90.0 |
90.0 |
120.0 |
DFT |
16.567 |
4.881 |
4.881 |
7.227 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
119.4 |
54.5 |
42.7 |
0.0 |
0.0 |
0.0 |
54.5 |
119.4 |
42.7 |
0.0 |
0.0 |
0.0 |
42.7 |
42.7 |
97.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-23.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-23.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.734 |
6.445 |
6.445 |
6.445 |
90.0 |
90.0 |
90.0 |
DFT |
16.521 |
6.418 |
6.418 |
6.418 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.6 |
71.7 |
71.7 |
0.0 |
0.0 |
0.0 |
71.7 |
35.6 |
71.7 |
0.0 |
0.0 |
0.0 |
71.7 |
71.7 |
35.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.181 |
4.51 |
4.51 |
5.512 |
90.0 |
90.0 |
120.0 |
DFT |
16.191 |
4.482 |
4.482 |
5.584 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.1 |
52.2 |
25.2 |
0.0 |
0.0 |
0.0 |
52.2 |
92.1 |
25.2 |
0.0 |
0.0 |
0.0 |
25.2 |
25.2 |
122.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.321 |
4.027 |
4.027 |
4.027 |
90.0 |
90.0 |
90.0 |
DFT |
16.303 |
4.025 |
4.025 |
4.025 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.9 |
42.2 |
42.2 |
0.0 |
0.0 |
0.0 |
42.2 |
114.9 |
42.2 |
0.0 |
0.0 |
0.0 |
42.2 |
42.2 |
114.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.251 |
2.851 |
2.851 |
9.234 |
90.0 |
90.0 |
120.0 |
DFT |
16.293 |
2.849 |
2.849 |
9.274 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.5 |
52.7 |
15.9 |
0.0 |
0.0 |
0.0 |
52.7 |
85.5 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
15.9 |
137.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
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 |
17.132 |
4.593 |
4.593 |
6.496 |
90.0 |
90.0 |
90.0 |
DFT |
16.971 |
3.995 |
3.995 |
8.506 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
67.0 |
-0.1 |
24.8 |
0.0 |
0.0 |
0.0 |
-0.1 |
67.0 |
24.8 |
0.0 |
0.0 |
0.0 |
24.8 |
24.8 |
42.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.461 |
6.968 |
8.778 |
2.825 |
90.0 |
90.0 |
107.73 |
DFT |
16.286 |
7.049 |
7.049 |
3.278 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.9 |
30.9 |
36.5 |
0.0 |
0.0 |
4.3 |
30.9 |
96.7 |
38.3 |
0.0 |
0.0 |
7.0 |
36.5 |
38.3 |
111.3 |
0.0 |
0.0 |
-3.1 |
0.0 |
0.0 |
0.0 |
27.0 |
-5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.8 |
24.4 |
0.0 |
4.3 |
7.0 |
-3.1 |
0.0 |
0.0 |
30.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.371 |
5.432 |
5.432 |
8.627 |
90.0 |
90.0 |
120.0 |
DFT |
18.409 |
5.505 |
5.505 |
8.418 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.3 |
33.0 |
46.3 |
0.0 |
0.0 |
0.0 |
33.0 |
84.3 |
46.3 |
0.0 |
0.0 |
0.0 |
46.3 |
46.3 |
123.7 |
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 |
25.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.169 |
4.882 |
4.882 |
7.05 |
90.0 |
90.0 |
120.0 |
DFT |
16.656 |
4.92 |
4.92 |
7.151 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.6 |
26.6 |
-7.2 |
0.0 |
0.0 |
-0.3 |
26.6 |
57.2 |
-8.1 |
0.0 |
0.0 |
0.0 |
-7.2 |
-8.1 |
68.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-80.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-80.4 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.13 |
6.367 |
6.367 |
6.367 |
90.0 |
90.0 |
90.0 |
DFT |
16.103 |
6.363 |
6.363 |
6.363 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.9 |
41.7 |
41.7 |
0.0 |
0.0 |
0.0 |
41.7 |
68.9 |
41.7 |
0.0 |
0.0 |
0.0 |
41.7 |
41.7 |
68.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.604 |
5.568 |
6.514 |
9.031 |
90.0 |
90.0 |
125.8 |
DFT |
17.206 |
5.799 |
5.799 |
9.453 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.0 |
10.8 |
12.4 |
0.0 |
0.0 |
0.9 |
10.8 |
82.4 |
21.4 |
0.0 |
0.0 |
16.6 |
12.4 |
21.4 |
80.7 |
0.0 |
0.0 |
-13.6 |
0.0 |
0.0 |
0.0 |
30.2 |
-12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.8 |
21.6 |
0.0 |
0.9 |
16.6 |
-13.6 |
0.0 |
0.0 |
17.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.592 |
4.624 |
4.624 |
12.415 |
90.0 |
90.0 |
90.0 |
DFT |
16.906 |
4.663 |
4.663 |
12.442 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.8 |
-1.1 |
24.3 |
0.0 |
0.0 |
0.0 |
-1.1 |
96.8 |
24.3 |
0.0 |
0.0 |
0.0 |
24.3 |
24.3 |
49.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.4 |
2.79 |
2.79 |
4.214 |
90.0 |
90.0 |
90.0 |
DFT |
16.468 |
2.787 |
2.787 |
4.24 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
100.6 |
14.9 |
30.0 |
0.0 |
0.0 |
0.0 |
14.9 |
100.6 |
30.0 |
0.0 |
0.0 |
0.0 |
30.0 |
30.0 |
67.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.132 |
6.496 |
6.496 |
6.496 |
90.0 |
90.0 |
90.0 |
DFT |
16.885 |
6.465 |
6.465 |
6.465 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.1 |
24.8 |
24.8 |
0.0 |
0.0 |
0.0 |
24.8 |
42.1 |
24.8 |
0.0 |
0.0 |
0.0 |
24.8 |
24.8 |
42.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |