gtinv-411 (Cu-Zn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Cu |
0.25 |
-0.0697 |
icsd-649037-10-[Ni3Ti] |
0.5 |
-0.0983 |
icsd-102712-01-[CoU] |
0.75 |
-0.0725 |
icsd-260285-01-[UCl3] |
0.75 |
-0.0725 |
icsd-104506-01-[Ni3Sn] |
1.0 |
0.0 |
Zn |
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-97006-01-[InMg2] |
-3.2038 |
-3.20397 |
icsd-58745-10-[Fe6Ge6Mg] |
-3.18103 |
-3.18156 |
icsd-105521-01-[Al5W] |
-3.12939 |
-3.12936 |
icsd-107998-01-[MoNi4] |
-3.05851 |
-3.0585 |
icsd-150584-01-[Fe13Ge3] |
-3.05738 |
-3.05703 |
icsd-167735-01-[Ru2B3] |
-3.02043 |
-3.02062 |
icsd-649037-10-[Ni3Ti] |
-2.95571 |
-2.95522 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.95512 |
-2.95495 |
icsd-416747-10-[Al3Zr] |
-2.95492 |
-2.95641 |
icsd-643301-10-[Au3Cd] |
-2.95488 |
-2.95637 |
icsd-104506-10-[Ni3Sn] |
-2.95478 |
-2.95471 |
icsd-609153-10-[AlPt3] |
-2.95477 |
-2.95445 |
icsd-640726-01-[CuSmP2] |
-2.95476 |
-2.95624 |
icsd-99787-01-[Fe3Pt] |
-2.95473 |
-2.95461 |
icsd-648572-10-[CuInPt2] |
-2.95472 |
-2.9546 |
icsd-69199-10-[U3Si] |
-2.95447 |
-2.95425 |
icsd-260285-10-[UCl3] |
-2.9544 |
-2.95423 |
icsd-105191-10-[Al3Ti] |
-2.9523 |
-2.9521 |
icsd-420250-10-[LiPd2Tl] |
-2.9523 |
-2.9521 |
icsd-42773-01-[IrGe4] |
-2.94737 |
-2.94589 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.92821 |
-2.92821 |
icsd-189695-10-[CuHg2Ti] |
-2.92821 |
-2.92821 |
icsd-648748-01-[Pd4Se] |
-2.84684 |
-2.84696 |
icsd-155842-01-[Co5Fe11] |
-2.80945 |
-2.80812 |
icsd-611176-10-[Fe2P] |
-2.74125 |
-2.74048 |
icsd-58607-01-[Au2Ti] |
-2.74114 |
-2.74107 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.74098 |
-2.74095 |
icsd-58471-10-[CuZr2] |
-2.74098 |
-2.74095 |
icsd-635642-10-[Hg5Mn2] |
-2.73732 |
-2.7346 |
icsd-16504-10-[CrSi2] |
-2.7283 |
-2.72853 |
icsd-105948-10-[InNi2] |
-2.71997 |
-2.71982 |
icsd-161133-01-[Fe2Si(HT)] |
-2.71994 |
-2.71977 |
icsd-69557-01-[CdI2(hP9)] |
-2.71933 |
-2.71926 |
icsd-246555-01-[Co2Nd] |
-2.65447 |
-2.6541 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.65413 |
-2.65371 |
icsd-105726-10-[Pd5Ti3] |
-2.65293 |
-2.65291 |
icsd-409859-01-[La2Sb] |
-2.62987 |
-2.62966 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.62984 |
-2.62949 |
icsd-635208-01-[CoGa3] |
-2.61733 |
-2.61782 |
icsd-103995-10-[Ga3Ti2] |
-2.60701 |
-2.60653 |
icsd-59586-10-[Pd5Th3] |
-2.60469 |
-2.60479 |
icsd-629380-01-[Al3Os2] |
-2.59816 |
-2.5982 |
icsd-30446-10-[Fe2B] |
-2.58297 |
-2.58286 |
icsd-659829-10-[Al2Li3] |
-2.57937 |
-2.57953 |
icsd-5258-10-[FeSi2] |
-2.55652 |
-2.5567 |
icsd-16606-10-[Nb3Te4] |
-2.53707 |
-2.53641 |
icsd-655706-01-[Cu2Te(HT)] |
-2.51462 |
-2.51482 |
icsd-629406-01-[Cu4Ti3] |
-2.51099 |
-2.51055 |
icsd-639148-01-[NiHg4] |
-2.51015 |
-2.50989 |
icsd-108762-01-[Hg4Pt] |
-2.51015 |
-2.50989 |
icsd-424636-01-[MnGa4] |
-2.51015 |
-2.50989 |
icsd-639227-01-[Si2U3] |
-2.48226 |
-2.48197 |
icsd-639879-01-[In5In4] |
-2.47589 |
-2.47594 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.47479 |
-2.47474 |
icsd-106786-01-[Hg2Pt] |
-2.44004 |
-2.44002 |
icsd-638227-01-[Fluorite-CaF2] |
-2.42389 |
-2.42373 |
icsd-248490-01-[Pt2Si] |
-2.42379 |
-2.4237 |
icsd-169457-01-[ZrH2] |
-2.4237 |
-2.42356 |
icsd-185626-01-[Al3Ni2] |
-2.40009 |
-2.39941 |
icsd-239-01-[Cu3Se2] |
-2.38165 |
-2.38189 |
icsd-650527-01-[CsCl] |
-2.37942 |
-2.37964 |
icsd-102712-01-[CoU] |
-2.3792 |
-2.37949 |
icsd-59508-01-[AuCu] |
-2.3785 |
-2.37784 |
icsd-108707-01-[HgMn] |
-2.37849 |
-2.37784 |
icsd-633467-01-[FeSe(tP2)] |
-2.37848 |
-2.37783 |
icsd-42428-01-[Fe3Pt] |
-2.37822 |
-2.37845 |
icsd-106325-01-[BiIn] |
-2.37751 |
-2.37809 |
icsd-105636-01-[PbU] |
-2.37481 |
-2.37496 |
icsd-611457-01-[NbAs] |
-2.37457 |
-2.37469 |
icsd-659856-01-[LiPt] |
-2.3548 |
-2.35452 |
icsd-644708-01-[WC] |
-2.35479 |
-2.35451 |
icsd-168897-01-[LaI] |
-2.35341 |
-2.35283 |
icsd-626692-01-[Nickeline-NiAs] |
-2.35331 |
-2.35274 |
icsd-611618-01-[TiAs] |
-2.3506 |
-2.35067 |
icsd-618702-01-[ScTe] |
-2.35059 |
-2.35067 |
icsd-659806-01-[GeTe(subcell)] |
-2.34787 |
-2.34794 |
icsd-52294-01-[GeTe(supercell)] |
-2.34787 |
-2.34794 |
icsd-639037-01-[HgIn] |
-2.34787 |
-2.34794 |
icsd-103775-01-[NaTl] |
-2.34461 |
-2.34473 |
icsd-240119-01-[AlLi] |
-2.34457 |
-2.34457 |
icsd-618295-01-[MoC1-x] |
-2.33659 |
-2.33702 |
icsd-100654-01-[BiSe] |
-2.33354 |
-2.33356 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.33194 |
-2.33178 |
icsd-73839-01-[Ni3S2] |
-2.32894 |
-2.32816 |
icsd-161109-01-[CoSn] |
-2.28823 |
-2.28819 |
icsd-639879-10-[In5In4] |
-2.23419 |
-2.23424 |
icsd-262070-01-[AlLi(hP8)] |
-2.21734 |
-2.21708 |
icsd-629406-10-[Cu4Ti3] |
-2.1684 |
-2.16954 |
icsd-103995-01-[Ga3Ti2] |
-2.12344 |
-2.12349 |
icsd-629380-10-[Al3Os2] |
-2.12111 |
-2.12134 |
icsd-659829-01-[Al2Li3] |
-2.09742 |
-2.09804 |
icsd-185626-10-[Al3Ni2] |
-2.08133 |
-2.08072 |
icsd-639227-10-[Si2U3] |
-2.07259 |
-2.07273 |
icsd-105726-01-[Pd5Ti3] |
-2.05527 |
-2.05583 |
icsd-59586-01-[Pd5Th3] |
-2.05281 |
-2.05307 |
icsd-239-10-[Cu3Se2] |
-2.04305 |
-2.04276 |
icsd-55492-01-[BaPt] |
-2.04128 |
-2.04132 |
icsd-16606-01-[Nb3Te4] |
-2.03787 |
-2.03664 |
icsd-181788-01-[NaCl] |
-1.99975 |
-1.99935 |
icsd-42472-01-[CoO] |
-1.99973 |
-1.9995 |
icsd-58471-01-[CuZr2] |
-1.94649 |
-1.94709 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.94648 |
-1.94724 |
icsd-58607-10-[Au2Ti] |
-1.94648 |
-1.94709 |
icsd-105948-01-[InNi2] |
-1.92807 |
-1.92813 |
icsd-161133-10-[Fe2Si(HT)] |
-1.92806 |
-1.92813 |
icsd-611176-01-[Fe2P] |
-1.92469 |
-1.92997 |
icsd-69557-10-[CdI2(hP9)] |
-1.91885 |
-1.91838 |
icsd-106786-10-[Hg2Pt] |
-1.90551 |
-1.90577 |
icsd-16504-01-[CrSi2] |
-1.90264 |
-1.90183 |
icsd-155842-10-[Co5Fe11] |
-1.89188 |
-1.89273 |
icsd-30446-01-[Fe2B] |
-1.89045 |
-1.89037 |
icsd-5258-01-[FeSi2] |
-1.86506 |
-1.86462 |
icsd-73839-10-[Ni3S2] |
-1.85188 |
-1.85184 |
icsd-409859-10-[La2Sb] |
-1.82137 |
-1.82099 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.82069 |
-1.82055 |
icsd-635642-01-[Hg5Mn2] |
-1.81436 |
-1.81256 |
icsd-248490-10-[Pt2Si] |
-1.81398 |
-1.81377 |
icsd-169457-10-[ZrH2] |
-1.81398 |
-1.81382 |
icsd-638227-10-[Fluorite-CaF2] |
-1.81397 |
-1.81396 |
icsd-246555-10-[Co2Nd] |
-1.81148 |
-1.81145 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.80739 |
-1.80736 |
icsd-655706-10-[Cu2Te(HT)] |
-1.76916 |
-1.76915 |
icsd-260285-01-[UCl3] |
-1.76558 |
-1.7655 |
icsd-104506-01-[Ni3Sn] |
-1.76557 |
-1.76524 |
icsd-649037-01-[Ni3Ti] |
-1.7459 |
-1.75308 |
icsd-105191-01-[Al3Ti] |
-1.72884 |
-1.72844 |
icsd-420250-01-[LiPd2Tl] |
-1.72883 |
-1.72844 |
icsd-643301-01-[Au3Cd] |
-1.72862 |
-1.72764 |
icsd-416747-01-[Al3Zr] |
-1.72857 |
-1.7276 |
icsd-640726-10-[CuSmP2] |
-1.72853 |
-1.72758 |
icsd-609153-01-[AlPt3] |
-1.72847 |
-1.72791 |
icsd-69199-01-[U3Si] |
-1.72843 |
-1.72792 |
icsd-99787-10-[Fe3Pt] |
-1.72826 |
-1.72783 |
icsd-648572-01-[CuInPt2] |
-1.72825 |
-1.72784 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.72825 |
-1.72784 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.713 |
-1.71284 |
icsd-189695-01-[CuHg2Ti] |
-1.71073 |
-1.71226 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.71069 |
-1.71223 |
icsd-635208-10-[CoGa3] |
-1.6752 |
-1.67804 |
icsd-107998-10-[MoNi4] |
-1.59237 |
-1.59176 |
icsd-42773-10-[IrGe4] |
-1.5763 |
-1.57858 |
icsd-150584-10-[Fe13Ge3] |
-1.53486 |
-1.53194 |
icsd-105521-10-[Al5W] |
-1.53201 |
-1.53258 |
icsd-648748-10-[Pd4Se] |
-1.52196 |
-1.52166 |
icsd-167735-10-[Ru2B3] |
-1.48042 |
-1.48032 |
icsd-108762-10-[Hg4Pt] |
-1.46992 |
-1.46898 |
icsd-639148-10-[NiHg4] |
-1.46989 |
-1.46894 |
icsd-424636-10-[MnGa4] |
-1.46985 |
-1.46932 |
icsd-97006-10-[InMg2] |
-1.35529 |
-1.35509 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.17577 |
-1.17097 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.106 |
5.429 |
6.219 |
6.219 |
92.8 |
90.0 |
90.0 |
DFT |
12.901 |
5.91 |
5.91 |
5.91 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
146.6 |
90.6 |
89.1 |
-14.6 |
0.0 |
0.0 |
90.6 |
157.9 |
92.4 |
10.7 |
0.0 |
0.0 |
89.1 |
92.4 |
160.2 |
12.6 |
0.0 |
0.0 |
-14.6 |
10.7 |
12.6 |
53.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.3 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
52.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.84 |
4.182 |
4.182 |
5.088 |
90.0 |
90.0 |
120.0 |
DFT |
12.675 |
4.16 |
4.16 |
5.073 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
182.0 |
103.2 |
52.1 |
0.0 |
0.0 |
0.0 |
103.2 |
182.0 |
52.1 |
0.0 |
0.0 |
0.0 |
52.1 |
52.1 |
235.4 |
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 |
39.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.132 |
2.684 |
2.684 |
4.21 |
90.0 |
90.0 |
120.0 |
DFT |
12.953 |
2.667 |
2.667 |
4.205 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
154.1 |
92.0 |
75.0 |
0.0 |
0.0 |
0.0 |
92.0 |
154.1 |
75.0 |
0.0 |
0.0 |
0.0 |
75.0 |
75.0 |
208.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.451 |
5.818 |
5.818 |
3.679 |
90.0 |
90.0 |
90.0 |
DFT |
12.222 |
5.774 |
5.774 |
3.666 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
168.1 |
96.3 |
115.9 |
0.0 |
0.0 |
-24.3 |
96.3 |
168.1 |
115.9 |
0.0 |
0.0 |
24.3 |
115.9 |
115.9 |
153.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.3 |
0.0 |
-24.3 |
24.3 |
0.0 |
0.0 |
0.0 |
52.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.879 |
3.793 |
3.793 |
7.718 |
90.0 |
90.0 |
90.0 |
DFT |
13.712 |
3.791 |
3.791 |
7.635 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
117.1 |
92.6 |
81.8 |
0.0 |
0.0 |
0.0 |
92.6 |
117.1 |
81.8 |
0.0 |
0.0 |
0.0 |
81.8 |
81.8 |
125.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.092 |
2.969 |
2.969 |
2.969 |
90.0 |
90.0 |
90.0 |
DFT |
12.923 |
2.957 |
2.957 |
2.957 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.4 |
109.4 |
109.4 |
0.0 |
0.0 |
0.0 |
109.4 |
114.4 |
109.4 |
0.0 |
0.0 |
0.0 |
109.4 |
109.4 |
114.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
80.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
80.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
80.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.535 |
3.687 |
3.687 |
3.687 |
90.0 |
90.0 |
90.0 |
DFT |
12.33 |
3.667 |
3.667 |
3.667 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
147.5 |
112.3 |
112.3 |
0.0 |
0.0 |
0.0 |
112.3 |
147.5 |
112.3 |
0.0 |
0.0 |
0.0 |
112.3 |
112.3 |
147.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
74.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
74.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
74.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.597 |
3.599 |
3.599 |
6.298 |
90.0 |
90.0 |
90.0 |
DFT |
13.35 |
3.562 |
3.562 |
6.314 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
108.1 |
102.9 |
75.2 |
0.0 |
0.0 |
0.0 |
102.9 |
108.1 |
75.2 |
0.0 |
0.0 |
0.0 |
75.2 |
75.2 |
195.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-92.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-92.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.871 |
3.809 |
3.809 |
15.293 |
90.0 |
90.0 |
90.0 |
DFT |
13.724 |
3.797 |
3.797 |
15.232 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.2 |
87.6 |
85.6 |
0.0 |
0.0 |
0.0 |
87.6 |
122.2 |
85.6 |
0.0 |
0.0 |
0.0 |
85.6 |
85.6 |
123.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.47 |
4.759 |
4.759 |
4.759 |
90.0 |
90.0 |
90.0 |
DFT |
13.282 |
4.736 |
4.736 |
4.736 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
120.9 |
101.3 |
101.3 |
0.0 |
0.0 |
0.0 |
101.3 |
120.9 |
101.3 |
0.0 |
0.0 |
0.0 |
101.3 |
101.3 |
120.9 |
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 |
-11.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.479 |
6.942 |
6.942 |
2.797 |
90.0 |
90.0 |
90.0 |
DFT |
13.251 |
6.905 |
6.905 |
2.779 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
153.2 |
51.4 |
85.2 |
131358.0 |
0.0 |
131349.5 |
51.4 |
120.8 |
75.1 |
131358.0 |
0.0 |
131366.5 |
85.2 |
75.1 |
120.4 |
79578.1 |
0.0 |
79578.1 |
131358.0 |
131358.0 |
79578.1 |
58.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
131349.5 |
131366.5 |
79578.1 |
0.0 |
0.0 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.495 |
5.21 |
5.21 |
4.253 |
90.0 |
90.0 |
120.0 |
DFT |
12.309 |
5.179 |
5.179 |
4.239 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
185.4 |
109.0 |
77.3 |
0.0 |
0.0 |
0.0 |
109.0 |
185.4 |
77.3 |
0.0 |
0.0 |
0.0 |
77.3 |
77.3 |
224.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.737 |
2.657 |
12.71 |
7.322 |
90.0 |
90.0 |
90.0 |
DFT |
13.569 |
2.639 |
12.716 |
7.278 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
172.9 |
69.0 |
62.5 |
0.0 |
0.0 |
0.0 |
69.0 |
156.7 |
88.1 |
0.0 |
0.0 |
0.0 |
62.5 |
88.1 |
162.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.4 |
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 |
27.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.66 |
3.705 |
3.705 |
6.407 |
90.0 |
90.0 |
90.0 |
DFT |
14.596 |
3.675 |
3.675 |
6.485 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.5 |
89.1 |
63.6 |
0.0 |
0.0 |
0.0 |
89.1 |
80.5 |
63.6 |
0.0 |
0.0 |
0.0 |
63.6 |
63.6 |
121.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-161.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-161.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.838 |
5.455 |
5.455 |
4.296 |
90.0 |
90.0 |
120.0 |
DFT |
13.739 |
5.447 |
5.447 |
4.278 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
147.3 |
76.4 |
78.9 |
0.0 |
0.0 |
0.0 |
76.4 |
147.3 |
78.9 |
0.0 |
0.0 |
0.0 |
78.9 |
78.9 |
164.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.84 |
5.422 |
5.422 |
8.696 |
90.0 |
90.0 |
120.0 |
DFT |
13.731 |
5.427 |
5.427 |
8.612 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.8 |
79.1 |
75.0 |
0.0 |
0.0 |
0.0 |
79.1 |
141.8 |
75.0 |
0.0 |
0.0 |
0.0 |
75.0 |
75.0 |
149.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.745 |
7.116 |
7.116 |
2.615 |
90.0 |
90.0 |
120.0 |
DFT |
12.572 |
7.077 |
7.077 |
2.609 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
195.3 |
101.6 |
75.5 |
0.0 |
0.0 |
0.0 |
101.6 |
195.3 |
75.5 |
0.0 |
0.0 |
0.0 |
75.5 |
75.5 |
187.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.157 |
6.075 |
6.075 |
3.836 |
90.0 |
90.0 |
90.0 |
DFT |
13.994 |
6.071 |
6.071 |
3.796 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.2 |
72.6 |
75.6 |
0.0 |
0.0 |
-2.4 |
72.6 |
116.2 |
75.6 |
0.0 |
0.0 |
2.4 |
75.6 |
75.6 |
108.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.7 |
0.0 |
-2.4 |
2.4 |
0.0 |
0.0 |
0.0 |
23.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.732 |
4.549 |
4.549 |
8.524 |
90.0 |
90.0 |
120.0 |
DFT |
13.192 |
4.877 |
4.877 |
7.684 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
172.9 |
114.4 |
77.4 |
0.0 |
0.0 |
0.0 |
114.4 |
172.9 |
77.4 |
0.0 |
0.0 |
0.0 |
77.4 |
77.4 |
226.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.867 |
4.597 |
4.597 |
6.821 |
90.0 |
90.0 |
120.0 |
DFT |
13.703 |
4.554 |
4.554 |
6.866 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
152.4 |
85.5 |
64.5 |
0.0 |
0.0 |
0.1 |
85.5 |
152.6 |
64.6 |
0.0 |
0.0 |
0.0 |
64.5 |
64.6 |
128.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-70.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-70.9 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.901 |
6.059 |
6.059 |
6.059 |
90.0 |
90.0 |
90.0 |
DFT |
13.698 |
6.029 |
6.029 |
6.029 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.7 |
99.1 |
99.1 |
0.0 |
0.0 |
0.0 |
99.1 |
97.7 |
99.1 |
0.0 |
0.0 |
0.0 |
99.1 |
99.1 |
97.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.713 |
4.276 |
4.276 |
5.195 |
90.0 |
90.0 |
120.0 |
DFT |
13.575 |
4.274 |
4.274 |
5.15 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
162.9 |
98.8 |
58.9 |
0.0 |
0.0 |
0.0 |
98.8 |
162.9 |
58.9 |
0.0 |
0.0 |
0.0 |
58.9 |
58.9 |
194.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
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 |
13.832 |
3.811 |
3.811 |
3.811 |
90.0 |
90.0 |
90.0 |
DFT |
13.686 |
3.797 |
3.797 |
3.797 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.6 |
87.3 |
87.3 |
0.0 |
0.0 |
0.0 |
87.3 |
125.6 |
87.3 |
0.0 |
0.0 |
0.0 |
87.3 |
87.3 |
125.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.18 |
2.684 |
2.684 |
8.449 |
90.0 |
90.0 |
120.0 |
DFT |
12.996 |
2.671 |
2.671 |
8.412 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
146.1 |
89.9 |
72.5 |
0.0 |
0.0 |
0.0 |
89.9 |
146.1 |
72.5 |
0.0 |
0.0 |
0.0 |
72.5 |
72.5 |
209.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.555 |
3.687 |
3.687 |
7.389 |
90.0 |
90.0 |
90.0 |
DFT |
12.294 |
3.673 |
3.673 |
7.289 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
148.2 |
112.5 |
113.0 |
0.0 |
0.0 |
0.0 |
112.5 |
148.2 |
113.0 |
0.0 |
0.0 |
0.0 |
113.0 |
113.0 |
140.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.963 |
6.795 |
6.795 |
3.024 |
90.0 |
90.0 |
90.0 |
DFT |
13.856 |
6.779 |
6.779 |
3.015 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
138.4 |
92.1 |
99.9 |
0.0 |
0.0 |
0.0 |
92.1 |
138.4 |
99.9 |
0.0 |
0.0 |
0.0 |
99.9 |
99.9 |
120.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
63.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.559 |
4.675 |
4.675 |
8.595 |
90.0 |
90.0 |
120.0 |
DFT |
14.037 |
4.956 |
4.956 |
7.918 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
150.3 |
81.8 |
74.2 |
0.0 |
0.0 |
0.0 |
81.8 |
150.3 |
74.2 |
0.0 |
0.0 |
0.0 |
74.2 |
74.2 |
171.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.3 |
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 |
12.861 |
4.5 |
4.5 |
6.599 |
90.0 |
90.0 |
120.0 |
DFT |
12.666 |
4.48 |
4.48 |
6.559 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
203.7 |
98.1 |
63.1 |
0.0 |
0.0 |
0.0 |
98.1 |
203.7 |
63.1 |
0.0 |
0.0 |
0.0 |
63.1 |
63.1 |
225.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-40.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-40.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.131 |
5.945 |
5.945 |
5.945 |
90.0 |
90.0 |
90.0 |
DFT |
12.968 |
5.92 |
5.92 |
5.92 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.7 |
117.1 |
117.1 |
0.0 |
0.0 |
0.0 |
117.1 |
116.7 |
117.1 |
0.0 |
0.0 |
0.0 |
117.1 |
117.1 |
116.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.534 |
5.216 |
5.216 |
8.511 |
90.0 |
90.0 |
120.0 |
DFT |
12.282 |
5.177 |
5.177 |
8.468 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
187.8 |
111.2 |
79.4 |
0.0 |
0.0 |
0.0 |
111.2 |
187.8 |
79.4 |
0.0 |
0.0 |
0.0 |
79.4 |
79.4 |
229.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.542 |
3.684 |
3.684 |
14.782 |
90.0 |
90.0 |
90.0 |
DFT |
12.314 |
3.655 |
3.655 |
14.748 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
148.6 |
114.3 |
113.9 |
0.0 |
0.0 |
0.0 |
114.3 |
148.6 |
113.9 |
0.0 |
0.0 |
0.0 |
113.9 |
113.9 |
147.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
74.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.092 |
2.969 |
2.969 |
2.969 |
90.0 |
90.0 |
90.0 |
DFT |
12.919 |
2.788 |
2.788 |
3.323 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.4 |
109.4 |
109.4 |
0.0 |
0.0 |
0.0 |
109.4 |
114.4 |
109.4 |
0.0 |
0.0 |
0.0 |
109.4 |
109.4 |
114.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
80.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
80.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
80.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.538 |
5.854 |
5.854 |
5.854 |
90.0 |
90.0 |
90.0 |
DFT |
12.312 |
5.819 |
5.819 |
5.819 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.7 |
127.9 |
127.9 |
0.0 |
0.0 |
0.0 |
127.9 |
122.7 |
127.9 |
0.0 |
0.0 |
0.0 |
127.9 |
127.9 |
122.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.6 |