gtinv-725 (Zn-In-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Zn |
1.0 |
0.0 |
In |
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] |
-2.16577 |
-2.16665 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.12214 |
-2.12533 |
icsd-105521-10-[Al5W] |
-2.06308 |
-2.06311 |
icsd-648748-10-[Pd4Se] |
-2.04124 |
-2.04094 |
icsd-42773-10-[IrGe4] |
-2.0237 |
-2.02064 |
icsd-107998-10-[MoNi4] |
-2.02166 |
-2.02242 |
icsd-150584-10-[Fe13Ge3] |
-2.02082 |
-2.0261 |
icsd-167735-10-[Ru2B3] |
-1.95926 |
-1.95827 |
icsd-108762-10-[Hg4Pt] |
-1.95184 |
-1.95255 |
icsd-639148-10-[NiHg4] |
-1.95184 |
-1.95255 |
icsd-424636-10-[MnGa4] |
-1.95184 |
-1.95255 |
icsd-643301-01-[Au3Cd] |
-1.94564 |
-1.94641 |
icsd-640726-10-[CuSmP2] |
-1.94559 |
-1.94641 |
icsd-416747-01-[Al3Zr] |
-1.94559 |
-1.94641 |
icsd-105191-01-[Al3Ti] |
-1.94515 |
-1.94619 |
icsd-420250-01-[LiPd2Tl] |
-1.94483 |
-1.94554 |
icsd-648572-01-[CuInPt2] |
-1.94462 |
-1.94614 |
icsd-99787-10-[Fe3Pt] |
-1.94462 |
-1.94615 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.94462 |
-1.94614 |
icsd-69199-01-[U3Si] |
-1.9446 |
-1.94559 |
icsd-609153-01-[AlPt3] |
-1.9446 |
-1.94552 |
icsd-649037-01-[Ni3Ti] |
-1.94279 |
-1.94103 |
icsd-104506-01-[Ni3Sn] |
-1.94042 |
-1.93874 |
icsd-260285-01-[UCl3] |
-1.94036 |
-1.93854 |
icsd-189695-01-[CuHg2Ti] |
-1.92826 |
-1.92922 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.92826 |
-1.92922 |
icsd-635208-10-[CoGa3] |
-1.91515 |
-1.91614 |
icsd-30446-01-[Fe2B] |
-1.89329 |
-1.89369 |
icsd-638227-10-[Fluorite-CaF2] |
-1.88618 |
-1.88643 |
icsd-248490-10-[Pt2Si] |
-1.88618 |
-1.88629 |
icsd-635642-01-[Hg5Mn2] |
-1.88616 |
-1.89697 |
icsd-169457-10-[ZrH2] |
-1.88611 |
-1.8863 |
icsd-611176-01-[Fe2P] |
-1.85643 |
-1.87041 |
icsd-155842-10-[Co5Fe11] |
-1.85399 |
-1.8539 |
icsd-58607-10-[Au2Ti] |
-1.84812 |
-1.84765 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.8481 |
-1.84764 |
icsd-58471-01-[CuZr2] |
-1.84806 |
-1.84764 |
icsd-69557-10-[CdI2(hP9)] |
-1.84709 |
-1.84682 |
icsd-5258-01-[FeSi2] |
-1.84292 |
-1.84366 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.8368 |
-1.83828 |
icsd-409859-10-[La2Sb] |
-1.83252 |
-1.83221 |
icsd-105948-01-[InNi2] |
-1.82611 |
-1.82453 |
icsd-161133-10-[Fe2Si(HT)] |
-1.82611 |
-1.82453 |
icsd-16504-01-[CrSi2] |
-1.82527 |
-1.82448 |
icsd-106786-10-[Hg2Pt] |
-1.8072 |
-1.806 |
icsd-105726-01-[Pd5Ti3] |
-1.78738 |
-1.78807 |
icsd-655706-10-[Cu2Te(HT)] |
-1.77882 |
-1.77699 |
icsd-639227-10-[Si2U3] |
-1.77588 |
-1.776 |
icsd-59586-01-[Pd5Th3] |
-1.77147 |
-1.76886 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.76976 |
-1.76942 |
icsd-239-10-[Cu3Se2] |
-1.7667 |
-1.76593 |
icsd-185626-10-[Al3Ni2] |
-1.75295 |
-1.7538 |
icsd-629380-10-[Al3Os2] |
-1.75068 |
-1.75025 |
icsd-103995-01-[Ga3Ti2] |
-1.73689 |
-1.7375 |
icsd-629406-10-[Cu4Ti3] |
-1.72611 |
-1.72616 |
icsd-659829-01-[Al2Li3] |
-1.70578 |
-1.69781 |
icsd-16606-01-[Nb3Te4] |
-1.701 |
-1.70326 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.69339 |
-1.69328 |
icsd-639879-10-[In5In4] |
-1.67393 |
-1.67322 |
icsd-73839-10-[Ni3S2] |
-1.64614 |
-1.64413 |
icsd-246555-10-[Co2Nd] |
-1.61481 |
-1.61278 |
icsd-639037-01-[HgIn] |
-1.6135 |
-1.61367 |
icsd-659806-01-[GeTe(subcell)] |
-1.6135 |
-1.61367 |
icsd-52294-01-[GeTe(supercell)] |
-1.61349 |
-1.61367 |
icsd-100654-01-[BiSe] |
-1.61324 |
-1.61389 |
icsd-161109-01-[CoSn] |
-1.60886 |
-1.61091 |
icsd-102712-01-[CoU] |
-1.60456 |
-1.60198 |
icsd-618702-01-[ScTe] |
-1.60277 |
-1.60402 |
icsd-611618-01-[TiAs] |
-1.60277 |
-1.60403 |
icsd-42428-01-[Fe3Pt] |
-1.6026 |
-1.60201 |
icsd-106325-01-[BiIn] |
-1.60253 |
-1.60191 |
icsd-108707-01-[HgMn] |
-1.60248 |
-1.60265 |
icsd-633467-01-[FeSe(tP2)] |
-1.60248 |
-1.60265 |
icsd-59508-01-[AuCu] |
-1.60248 |
-1.60265 |
icsd-55492-01-[BaPt] |
-1.60118 |
-1.60141 |
icsd-105636-01-[PbU] |
-1.59983 |
-1.60025 |
icsd-611457-01-[NbAs] |
-1.59982 |
-1.60023 |
icsd-168897-01-[LaI] |
-1.595 |
-1.59391 |
icsd-626692-01-[Nickeline-NiAs] |
-1.595 |
-1.59391 |
icsd-650527-01-[CsCl] |
-1.59464 |
-1.59273 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.59214 |
-1.58992 |
icsd-659856-01-[LiPt] |
-1.58233 |
-1.58267 |
icsd-644708-01-[WC] |
-1.58232 |
-1.58267 |
icsd-618295-01-[MoC1-x] |
-1.58098 |
-1.58053 |
icsd-181788-01-[NaCl] |
-1.55157 |
-1.55187 |
icsd-42472-01-[CoO] |
-1.55157 |
-1.55082 |
icsd-240119-01-[AlLi] |
-1.5514 |
-1.55193 |
icsd-103775-01-[NaTl] |
-1.55134 |
-1.55147 |
icsd-639879-01-[In5In4] |
-1.54863 |
-1.54739 |
icsd-629406-01-[Cu4Ti3] |
-1.53886 |
-1.5383 |
icsd-16606-10-[Nb3Te4] |
-1.52887 |
-1.53127 |
icsd-262070-01-[AlLi(hP8)] |
-1.52362 |
-1.5243 |
icsd-239-01-[Cu3Se2] |
-1.49072 |
-1.49254 |
icsd-103995-10-[Ga3Ti2] |
-1.48487 |
-1.4839 |
icsd-629380-01-[Al3Os2] |
-1.47246 |
-1.47225 |
icsd-409859-01-[La2Sb] |
-1.47133 |
-1.47183 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.46937 |
-1.46898 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.45402 |
-1.45411 |
icsd-246555-01-[Co2Nd] |
-1.44219 |
-1.44161 |
icsd-59586-10-[Pd5Th3] |
-1.44206 |
-1.44236 |
icsd-105726-10-[Pd5Ti3] |
-1.44093 |
-1.44065 |
icsd-659829-10-[Al2Li3] |
-1.44037 |
-1.43619 |
icsd-73839-01-[Ni3S2] |
-1.43418 |
-1.43241 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.43282 |
-1.43283 |
icsd-30446-10-[Fe2B] |
-1.42885 |
-1.4289 |
icsd-185626-01-[Al3Ni2] |
-1.42744 |
-1.42264 |
icsd-58471-10-[CuZr2] |
-1.41223 |
-1.41229 |
icsd-58607-01-[Au2Ti] |
-1.41219 |
-1.41229 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.41219 |
-1.41231 |
icsd-639227-01-[Si2U3] |
-1.41007 |
-1.40883 |
icsd-16504-10-[CrSi2] |
-1.39901 |
-1.40012 |
icsd-69557-01-[CdI2(hP9)] |
-1.39478 |
-1.39608 |
icsd-611176-10-[Fe2P] |
-1.37277 |
-1.38146 |
icsd-106786-01-[Hg2Pt] |
-1.3714 |
-1.37254 |
icsd-105948-10-[InNi2] |
-1.34687 |
-1.34592 |
icsd-161133-01-[Fe2Si(HT)] |
-1.34687 |
-1.34591 |
icsd-155842-01-[Co5Fe11] |
-1.3447 |
-1.34327 |
icsd-5258-10-[FeSi2] |
-1.33393 |
-1.33424 |
icsd-655706-01-[Cu2Te(HT)] |
-1.33055 |
-1.32973 |
icsd-635642-10-[Hg5Mn2] |
-1.32438 |
-1.33569 |
icsd-248490-01-[Pt2Si] |
-1.32358 |
-1.32385 |
icsd-169457-01-[ZrH2] |
-1.32349 |
-1.32376 |
icsd-638227-01-[Fluorite-CaF2] |
-1.32349 |
-1.32442 |
icsd-104506-10-[Ni3Sn] |
-1.30912 |
-1.30871 |
icsd-260285-10-[UCl3] |
-1.30901 |
-1.30869 |
icsd-105191-10-[Al3Ti] |
-1.30894 |
-1.30948 |
icsd-420250-10-[LiPd2Tl] |
-1.30894 |
-1.30948 |
icsd-609153-10-[AlPt3] |
-1.30882 |
-1.30881 |
icsd-99787-01-[Fe3Pt] |
-1.3088 |
-1.3093 |
icsd-648572-10-[CuInPt2] |
-1.3088 |
-1.3093 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.3088 |
-1.3093 |
icsd-69199-10-[U3Si] |
-1.3088 |
-1.30903 |
icsd-643301-10-[Au3Cd] |
-1.30705 |
-1.30991 |
icsd-640726-01-[CuSmP2] |
-1.30704 |
-1.30991 |
icsd-416747-10-[Al3Zr] |
-1.30704 |
-1.30991 |
icsd-649037-10-[Ni3Ti] |
-1.30065 |
-1.29476 |
icsd-107998-01-[MoNi4] |
-1.26216 |
-1.2636 |
icsd-42773-01-[IrGe4] |
-1.25423 |
-1.26136 |
icsd-189695-10-[CuHg2Ti] |
-1.24618 |
-1.24698 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.24618 |
-1.24697 |
icsd-167735-01-[Ru2B3] |
-1.22327 |
-1.22312 |
icsd-648748-01-[Pd4Se] |
-1.21904 |
-1.21826 |
icsd-105521-01-[Al5W] |
-1.20406 |
-1.2025 |
icsd-150584-01-[Fe13Ge3] |
-1.19037 |
-1.18796 |
icsd-635208-01-[CoGa3] |
-1.15194 |
-1.14922 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.13988 |
-1.13277 |
icsd-97006-01-[InMg2] |
-1.12049 |
-1.12025 |
icsd-424636-01-[MnGa4] |
-0.9416 |
-0.94078 |
icsd-639148-01-[NiHg4] |
-0.9416 |
-0.94078 |
icsd-108762-01-[Hg4Pt] |
-0.9416 |
-0.94078 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.232 |
7.085 |
7.085 |
7.085 |
90.0 |
90.0 |
90.0 |
DFT |
21.73 |
7.032 |
7.032 |
7.032 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.9 |
31.3 |
28.4 |
0.0 |
0.0 |
0.0 |
31.3 |
21.9 |
30.7 |
0.0 |
0.0 |
0.0 |
28.4 |
30.7 |
18.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-10.5 |
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 |
20.129 |
6.309 |
6.309 |
5.397 |
90.0 |
90.0 |
145.8 |
DFT |
20.243 |
4.993 |
4.993 |
5.626 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.4 |
35.4 |
41.8 |
0.0 |
0.0 |
3.4 |
35.4 |
44.4 |
47.1 |
0.0 |
0.0 |
-5.7 |
41.8 |
47.1 |
93.4 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
17.7 |
1.1 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
14.5 |
0.0 |
3.4 |
-5.7 |
1.8 |
0.0 |
0.0 |
9.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.587 |
3.206 |
4.533 |
4.202 |
90.0 |
90.0 |
135.0 |
DFT |
22.411 |
3.444 |
3.444 |
4.363 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.5 |
36.5 |
40.5 |
0.0 |
0.0 |
0.0 |
36.5 |
48.5 |
40.5 |
0.0 |
0.0 |
0.0 |
40.5 |
40.5 |
65.1 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.846 |
6.59 |
6.59 |
4.109 |
90.0 |
90.0 |
90.0 |
DFT |
17.622 |
6.544 |
6.544 |
4.115 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.7 |
54.5 |
53.5 |
0.0 |
0.0 |
12.2 |
54.5 |
81.7 |
53.5 |
0.0 |
0.0 |
-12.2 |
53.5 |
53.5 |
81.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.9 |
0.0 |
12.2 |
-12.2 |
0.0 |
0.0 |
0.0 |
-2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.019 |
4.676 |
4.676 |
9.153 |
90.0 |
90.0 |
90.0 |
DFT |
24.731 |
4.626 |
4.626 |
9.247 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.9 |
32.4 |
28.5 |
0.0 |
0.0 |
0.0 |
32.4 |
29.9 |
28.5 |
0.0 |
0.0 |
0.0 |
28.5 |
28.5 |
41.4 |
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 |
4.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.973 |
3.529 |
3.529 |
3.529 |
90.0 |
90.0 |
90.0 |
DFT |
21.938 |
3.527 |
3.527 |
3.527 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.5 |
37.2 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
36.5 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
37.2 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.261 |
4.18 |
4.18 |
4.18 |
90.0 |
90.0 |
90.0 |
DFT |
18.183 |
4.174 |
4.174 |
4.174 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.2 |
51.2 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
90.2 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
51.2 |
90.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.641 |
4.126 |
4.126 |
6.922 |
90.0 |
90.0 |
90.0 |
DFT |
19.508 |
4.148 |
4.148 |
6.804 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.4 |
35.1 |
41.1 |
0.0 |
0.0 |
0.0 |
35.1 |
57.4 |
41.1 |
0.0 |
0.0 |
0.0 |
41.1 |
41.1 |
66.4 |
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 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.94 |
4.644 |
4.644 |
18.501 |
90.0 |
90.0 |
90.0 |
DFT |
24.746 |
4.629 |
4.629 |
18.478 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.7 |
31.8 |
29.7 |
0.0 |
0.0 |
0.0 |
31.8 |
33.7 |
29.7 |
0.0 |
0.0 |
0.0 |
29.7 |
29.7 |
37.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.131 |
5.615 |
5.615 |
5.615 |
90.0 |
90.0 |
90.0 |
DFT |
22.15 |
5.617 |
5.617 |
5.617 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
106553.5 |
-53222.6 |
-53222.6 |
-39023.1 |
-39026.8 |
0.0 |
-53222.6 |
106553.5 |
-53222.6 |
0.0 |
-39023.1 |
-39026.8 |
-53222.6 |
-53222.6 |
106553.5 |
-39026.8 |
0.0 |
-39023.1 |
-39023.1 |
0.0 |
-39026.8 |
-156094.9 |
0.0 |
0.0 |
-39026.8 |
-39023.1 |
0.0 |
0.0 |
-156094.9 |
0.0 |
0.0 |
-39026.8 |
-39023.1 |
0.0 |
0.0 |
-156094.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.349 |
8.235 |
8.235 |
3.148 |
90.0 |
90.0 |
90.0 |
DFT |
22.184 |
8.046 |
8.046 |
3.427 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.1 |
76.0 |
33.9 |
0.0 |
0.0 |
0.0 |
76.0 |
13.1 |
33.9 |
0.0 |
0.0 |
0.0 |
33.9 |
33.9 |
55.9 |
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 |
17.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.031 |
6.237 |
12.149 |
4.018 |
90.0 |
90.0 |
90.0 |
DFT |
18.748 |
6.327 |
11.038 |
4.295 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.3 |
45.6 |
61.0 |
0.0 |
0.0 |
0.0 |
45.6 |
67.6 |
45.8 |
0.0 |
0.0 |
0.0 |
61.0 |
45.8 |
74.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
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 |
-27713.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.918 |
4.142 |
13.417 |
7.746 |
90.0 |
90.0 |
90.0 |
DFT |
23.626 |
4.156 |
13.298 |
7.695 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.2 |
30.8 |
30.8 |
0.0 |
0.0 |
0.0 |
30.8 |
41.6 |
30.7 |
0.0 |
0.0 |
0.0 |
30.8 |
30.7 |
41.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
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 |
24.234 |
4.443 |
4.443 |
7.367 |
90.0 |
90.0 |
90.0 |
DFT |
24.097 |
4.321 |
4.321 |
7.743 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.6 |
29.7 |
33.6 |
0.0 |
0.0 |
0.0 |
29.7 |
39.6 |
33.6 |
0.0 |
0.0 |
0.0 |
33.6 |
33.6 |
59.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.086 |
6.811 |
9.81 |
6.867 |
118.98 |
90.0 |
90.0 |
DFT |
24.918 |
6.545 |
11.313 |
5.384 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.4 |
28.1 |
25.7 |
-1.7 |
0.0 |
0.0 |
28.1 |
39.2 |
30.1 |
-0.4 |
0.0 |
0.0 |
25.7 |
30.1 |
37.3 |
0.2 |
0.0 |
0.0 |
-1.7 |
-0.4 |
0.2 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
2.1 |
0.0 |
0.0 |
0.0 |
0.0 |
2.1 |
8.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.875 |
6.52 |
6.52 |
10.81 |
90.0 |
90.0 |
120.0 |
DFT |
24.771 |
6.54 |
6.54 |
10.7 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.4 |
30.4 |
28.8 |
0.0 |
0.0 |
0.0 |
30.4 |
39.4 |
28.8 |
0.0 |
0.0 |
0.0 |
28.8 |
28.8 |
37.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
0.0 |
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 |
19.95 |
3.106 |
15.515 |
7.452 |
90.43 |
90.0 |
90.0 |
DFT |
20.279 |
3.085 |
16.433 |
7.199 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.2 |
41.9 |
42.4 |
1.6 |
0.0 |
0.0 |
41.9 |
62.3 |
38.6 |
0.4 |
0.0 |
0.0 |
42.4 |
38.6 |
56.1 |
-4.0 |
0.0 |
0.0 |
1.6 |
0.4 |
-4.0 |
4.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
-2.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.5 |
12.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.38 |
8.859 |
8.859 |
3.234 |
90.0 |
90.0 |
90.0 |
DFT |
25.289 |
7.662 |
7.662 |
4.308 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.4 |
29.4 |
27.8 |
0.0 |
0.0 |
3.8 |
29.4 |
34.4 |
27.8 |
0.0 |
0.0 |
-3.8 |
27.8 |
27.8 |
37.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
3.8 |
-3.8 |
0.0 |
0.0 |
0.0 |
2.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.224 |
5.284 |
5.284 |
9.539 |
90.0 |
90.0 |
120.0 |
DFT |
19.213 |
5.336 |
5.336 |
9.35 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.9 |
45.3 |
44.9 |
0.0 |
0.0 |
0.0 |
45.3 |
68.9 |
44.9 |
0.0 |
0.0 |
0.0 |
44.9 |
44.9 |
58.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.345 |
5.565 |
5.565 |
8.168 |
90.0 |
90.0 |
120.0 |
DFT |
23.885 |
5.562 |
5.562 |
8.023 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.1 |
34.9 |
31.9 |
0.0 |
0.0 |
0.0 |
34.9 |
37.1 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
31.9 |
48.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.167 |
7.384 |
7.384 |
7.384 |
90.0 |
90.0 |
90.0 |
DFT |
25.117 |
7.38 |
7.38 |
7.38 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.2 |
34.2 |
34.2 |
0.0 |
0.0 |
0.0 |
34.2 |
28.2 |
34.2 |
0.0 |
0.0 |
0.0 |
34.2 |
34.2 |
28.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.898 |
5.522 |
4.611 |
6.197 |
90.0 |
90.0 |
114.68 |
DFT |
24.147 |
5.136 |
5.136 |
6.342 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.6 |
33.9 |
30.7 |
0.0 |
0.0 |
-4.8 |
33.9 |
51.9 |
31.1 |
0.0 |
0.0 |
2.9 |
30.7 |
31.1 |
51.9 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
3.2 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
2.6 |
0.0 |
-4.8 |
2.9 |
-0.3 |
0.0 |
0.0 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.776 |
4.628 |
4.628 |
4.628 |
90.0 |
90.0 |
90.0 |
DFT |
24.753 |
4.626 |
4.626 |
4.626 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.0 |
31.1 |
31.1 |
0.0 |
0.0 |
0.0 |
31.1 |
38.0 |
31.1 |
0.0 |
0.0 |
0.0 |
31.1 |
31.1 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.251 |
3.406 |
3.406 |
8.861 |
90.0 |
90.0 |
120.0 |
DFT |
22.149 |
3.422 |
3.422 |
8.737 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.9 |
25.8 |
22.4 |
0.0 |
0.0 |
0.0 |
25.8 |
29.9 |
22.4 |
0.0 |
0.0 |
0.0 |
22.4 |
22.4 |
64.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.465 |
4.203 |
4.203 |
8.362 |
90.0 |
90.0 |
90.0 |
DFT |
18.2 |
4.177 |
4.177 |
8.346 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.2 |
43.5 |
40.4 |
0.0 |
0.0 |
0.0 |
43.5 |
68.2 |
40.4 |
0.0 |
0.0 |
0.0 |
40.4 |
40.4 |
91.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.938 |
7.524 |
7.524 |
4.052 |
90.0 |
90.0 |
90.0 |
DFT |
23.031 |
7.378 |
7.378 |
4.231 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.3 |
37.8 |
38.3 |
0.0 |
0.0 |
0.0 |
37.8 |
51.3 |
38.3 |
0.0 |
0.0 |
0.0 |
38.3 |
38.3 |
48.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
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 |
24.59 |
6.887 |
10.157 |
6.672 |
90.0 |
90.0 |
140.79 |
DFT |
27.216 |
7.247 |
7.247 |
7.181 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.4 |
30.0 |
23.2 |
0.0 |
0.0 |
4.6 |
30.0 |
41.0 |
30.7 |
0.0 |
0.0 |
1.3 |
23.2 |
30.7 |
45.7 |
0.0 |
0.0 |
-4.0 |
0.0 |
0.0 |
0.0 |
7.8 |
-4.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.0 |
3.9 |
0.0 |
4.6 |
1.3 |
-4.0 |
0.0 |
0.0 |
5.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.455 |
5.063 |
5.063 |
7.887 |
90.0 |
90.0 |
120.0 |
DFT |
19.37 |
5.099 |
5.099 |
7.742 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.5 |
47.6 |
45.1 |
0.0 |
0.0 |
0.0 |
47.6 |
51.5 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
45.1 |
54.1 |
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 |
1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.671 |
7.132 |
7.132 |
7.132 |
90.0 |
90.0 |
90.0 |
DFT |
22.271 |
7.09 |
7.09 |
7.09 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.3 |
37.2 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
20.3 |
37.2 |
0.0 |
0.0 |
0.0 |
37.2 |
37.2 |
20.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-23.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.502 |
6.221 |
6.219 |
8.834 |
90.0 |
90.0 |
119.97 |
DFT |
18.378 |
5.922 |
5.922 |
9.683 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-27.1 |
5.1 |
29.3 |
0.0 |
0.0 |
-10.4 |
5.1 |
-0.7 |
32.7 |
0.0 |
0.0 |
-12.5 |
29.3 |
32.7 |
81.2 |
0.0 |
0.0 |
-4.7 |
0.0 |
0.0 |
0.0 |
8.4 |
-1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.6 |
7.3 |
0.0 |
-10.4 |
-12.5 |
-4.7 |
0.0 |
0.0 |
-2.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.4 |
4.191 |
4.191 |
16.76 |
90.0 |
90.0 |
90.0 |
DFT |
18.183 |
4.174 |
4.174 |
16.701 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
74.4 |
47.7 |
44.4 |
0.0 |
0.0 |
0.0 |
47.7 |
74.4 |
44.4 |
0.0 |
0.0 |
0.0 |
44.4 |
44.4 |
83.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.587 |
3.206 |
3.206 |
4.202 |
90.0 |
90.0 |
90.0 |
DFT |
21.614 |
3.226 |
3.226 |
4.154 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.5 |
36.5 |
40.5 |
0.0 |
0.0 |
0.0 |
36.5 |
48.5 |
40.5 |
0.0 |
0.0 |
0.0 |
40.5 |
40.5 |
65.1 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.005 |
6.725 |
6.725 |
6.725 |
90.0 |
90.0 |
90.0 |
DFT |
18.9 |
6.712 |
6.712 |
6.712 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.9 |
49.3 |
49.3 |
0.0 |
0.0 |
0.0 |
49.3 |
22.9 |
49.3 |
0.0 |
0.0 |
0.0 |
49.3 |
49.3 |
22.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.3 |