gtinv-182 (Na-Al-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Na |
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] |
-3.1698 |
-3.16984 |
icsd-97006-10-[InMg2] |
-3.01998 |
-3.01998 |
icsd-105521-10-[Al5W] |
-2.8914 |
-2.89113 |
icsd-150584-10-[Fe13Ge3] |
-2.82203 |
-2.82075 |
icsd-107998-10-[MoNi4] |
-2.82161 |
-2.82248 |
icsd-42773-10-[IrGe4] |
-2.73591 |
-2.74111 |
icsd-167735-10-[Ru2B3] |
-2.71 |
-2.70984 |
icsd-104506-01-[Ni3Sn] |
-2.69267 |
-2.69198 |
icsd-260285-01-[UCl3] |
-2.69251 |
-2.69175 |
icsd-69199-01-[U3Si] |
-2.69196 |
-2.69223 |
icsd-609153-01-[AlPt3] |
-2.69196 |
-2.69224 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.69196 |
-2.69166 |
icsd-99787-10-[Fe3Pt] |
-2.69196 |
-2.69166 |
icsd-648572-01-[CuInPt2] |
-2.69196 |
-2.69166 |
icsd-649037-01-[Ni3Ti] |
-2.69034 |
-2.69558 |
icsd-640726-10-[CuSmP2] |
-2.68367 |
-2.68405 |
icsd-416747-01-[Al3Zr] |
-2.68367 |
-2.68405 |
icsd-643301-01-[Au3Cd] |
-2.68367 |
-2.68405 |
icsd-420250-01-[LiPd2Tl] |
-2.67535 |
-2.67552 |
icsd-105191-01-[Al3Ti] |
-2.67535 |
-2.67552 |
icsd-648748-10-[Pd4Se] |
-2.64408 |
-2.64444 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.64208 |
-2.64045 |
icsd-189695-01-[CuHg2Ti] |
-2.64208 |
-2.64045 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.61368 |
-2.61408 |
icsd-246555-10-[Co2Nd] |
-2.60083 |
-2.60052 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.57557 |
-2.5756 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.56162 |
-2.56149 |
icsd-58607-10-[Au2Ti] |
-2.56162 |
-2.56149 |
icsd-58471-01-[CuZr2] |
-2.56161 |
-2.5615 |
icsd-409859-10-[La2Sb] |
-2.55015 |
-2.55004 |
icsd-155842-10-[Co5Fe11] |
-2.52604 |
-2.52608 |
icsd-611176-01-[Fe2P] |
-2.48928 |
-2.49185 |
icsd-69557-10-[CdI2(hP9)] |
-2.48088 |
-2.48015 |
icsd-635642-01-[Hg5Mn2] |
-2.44079 |
-2.44141 |
icsd-105726-01-[Pd5Ti3] |
-2.43542 |
-2.43524 |
icsd-59586-01-[Pd5Th3] |
-2.40131 |
-2.40247 |
icsd-655706-10-[Cu2Te(HT)] |
-2.38625 |
-2.38577 |
icsd-5258-01-[FeSi2] |
-2.38217 |
-2.38228 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.37219 |
-2.37231 |
icsd-16504-01-[CrSi2] |
-2.37049 |
-2.37024 |
icsd-169457-10-[ZrH2] |
-2.36322 |
-2.363 |
icsd-629380-10-[Al3Os2] |
-2.35976 |
-2.3593 |
icsd-161133-10-[Fe2Si(HT)] |
-2.34865 |
-2.34838 |
icsd-105948-01-[InNi2] |
-2.34864 |
-2.34838 |
icsd-659829-01-[Al2Li3] |
-2.33434 |
-2.33371 |
icsd-629406-10-[Cu4Ti3] |
-2.328 |
-2.3271 |
icsd-103995-01-[Ga3Ti2] |
-2.31772 |
-2.31809 |
icsd-239-10-[Cu3Se2] |
-2.3165 |
-2.31639 |
icsd-639879-10-[In5In4] |
-2.26073 |
-2.26069 |
icsd-635208-10-[CoGa3] |
-2.24553 |
-2.24505 |
icsd-262070-01-[AlLi(hP8)] |
-2.19149 |
-2.19182 |
icsd-30446-01-[Fe2B] |
-2.17487 |
-2.17495 |
icsd-424636-10-[MnGa4] |
-2.17299 |
-2.17418 |
icsd-108762-10-[Hg4Pt] |
-2.17299 |
-2.17418 |
icsd-639148-10-[NiHg4] |
-2.17299 |
-2.17418 |
icsd-240119-01-[AlLi] |
-2.14668 |
-2.1468 |
icsd-103775-01-[NaTl] |
-2.14668 |
-2.14671 |
icsd-105636-01-[PbU] |
-2.14668 |
-2.1468 |
icsd-611457-01-[NbAs] |
-2.14668 |
-2.1468 |
icsd-73839-10-[Ni3S2] |
-2.12559 |
-2.12404 |
icsd-16606-01-[Nb3Te4] |
-2.11129 |
-2.10299 |
icsd-42428-01-[Fe3Pt] |
-2.06292 |
-2.06308 |
icsd-106325-01-[BiIn] |
-2.06291 |
-2.06389 |
icsd-108707-01-[HgMn] |
-2.06287 |
-2.06308 |
icsd-59508-01-[AuCu] |
-2.06287 |
-2.06308 |
icsd-633467-01-[FeSe(tP2)] |
-2.06287 |
-2.06308 |
icsd-639227-10-[Si2U3] |
-2.04554 |
-2.04458 |
icsd-102712-01-[CoU] |
-2.04538 |
-2.04392 |
icsd-100654-01-[BiSe] |
-2.04096 |
-2.04112 |
icsd-639879-01-[In5In4] |
-2.0331 |
-2.03289 |
icsd-644708-01-[WC] |
-2.02331 |
-2.02425 |
icsd-659856-01-[LiPt] |
-2.02321 |
-2.02421 |
icsd-168897-01-[LaI] |
-2.02187 |
-2.02229 |
icsd-626692-01-[Nickeline-NiAs] |
-2.02187 |
-2.02229 |
icsd-611618-01-[TiAs] |
-2.02168 |
-2.0221 |
icsd-618702-01-[ScTe] |
-2.02167 |
-2.02209 |
icsd-52294-01-[GeTe(supercell)] |
-2.02152 |
-2.02196 |
icsd-639037-01-[HgIn] |
-2.02151 |
-2.02196 |
icsd-659806-01-[GeTe(subcell)] |
-2.02151 |
-2.02196 |
icsd-618295-01-[MoC1-x] |
-2.00346 |
-2.00357 |
icsd-106786-10-[Hg2Pt] |
-1.99171 |
-1.99238 |
icsd-248490-10-[Pt2Si] |
-1.96717 |
-1.96706 |
icsd-638227-10-[Fluorite-CaF2] |
-1.96716 |
-1.96734 |
icsd-16606-10-[Nb3Te4] |
-1.96693 |
-1.97012 |
icsd-55492-01-[BaPt] |
-1.96576 |
-1.96591 |
icsd-629406-01-[Cu4Ti3] |
-1.95941 |
-1.95924 |
icsd-185626-10-[Al3Ni2] |
-1.9548 |
-1.95491 |
icsd-650527-01-[CsCl] |
-1.93903 |
-1.93892 |
icsd-659829-10-[Al2Li3] |
-1.91778 |
-1.91771 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.90924 |
-1.91003 |
icsd-103995-10-[Ga3Ti2] |
-1.87564 |
-1.87659 |
icsd-639227-01-[Si2U3] |
-1.83925 |
-1.83997 |
icsd-185626-01-[Al3Ni2] |
-1.81974 |
-1.8187 |
icsd-629380-01-[Al3Os2] |
-1.79106 |
-1.79113 |
icsd-59586-10-[Pd5Th3] |
-1.7669 |
-1.76641 |
icsd-30446-10-[Fe2B] |
-1.74839 |
-1.74716 |
icsd-105726-10-[Pd5Ti3] |
-1.73837 |
-1.73871 |
icsd-239-01-[Cu3Se2] |
-1.71755 |
-1.71878 |
icsd-58471-10-[CuZr2] |
-1.69792 |
-1.6974 |
icsd-58607-01-[Au2Ti] |
-1.69791 |
-1.69756 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.69772 |
-1.69753 |
icsd-611176-10-[Fe2P] |
-1.69478 |
-1.69873 |
icsd-5258-10-[FeSi2] |
-1.68013 |
-1.6798 |
icsd-69557-01-[CdI2(hP9)] |
-1.66165 |
-1.66148 |
icsd-106786-01-[Hg2Pt] |
-1.64599 |
-1.64512 |
icsd-42472-01-[CoO] |
-1.63011 |
-1.63027 |
icsd-181788-01-[NaCl] |
-1.63011 |
-1.63018 |
icsd-16504-10-[CrSi2] |
-1.62739 |
-1.62747 |
icsd-655706-01-[Cu2Te(HT)] |
-1.62206 |
-1.6227 |
icsd-635642-10-[Hg5Mn2] |
-1.61227 |
-1.61104 |
icsd-73839-01-[Ni3S2] |
-1.61175 |
-1.61681 |
icsd-105948-10-[InNi2] |
-1.61059 |
-1.61097 |
icsd-161133-01-[Fe2Si(HT)] |
-1.61059 |
-1.61097 |
icsd-161109-01-[CoSn] |
-1.60875 |
-1.60959 |
icsd-155842-01-[Co5Fe11] |
-1.6016 |
-1.60174 |
icsd-409859-01-[La2Sb] |
-1.56591 |
-1.56818 |
icsd-635208-01-[CoGa3] |
-1.56567 |
-1.55256 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.56449 |
-1.56444 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.55339 |
-1.55107 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.51417 |
-1.5087 |
icsd-189695-10-[CuHg2Ti] |
-1.51417 |
-1.5087 |
icsd-105191-10-[Al3Ti] |
-1.5132 |
-1.51291 |
icsd-420250-10-[LiPd2Tl] |
-1.5132 |
-1.51291 |
icsd-104506-10-[Ni3Sn] |
-1.50808 |
-1.50776 |
icsd-260285-10-[UCl3] |
-1.50808 |
-1.50777 |
icsd-643301-10-[Au3Cd] |
-1.50474 |
-1.50599 |
icsd-416747-10-[Al3Zr] |
-1.50472 |
-1.50598 |
icsd-640726-01-[CuSmP2] |
-1.50472 |
-1.50598 |
icsd-649037-10-[Ni3Ti] |
-1.50268 |
-1.50236 |
icsd-648572-10-[CuInPt2] |
-1.49877 |
-1.49875 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.49877 |
-1.49875 |
icsd-609153-10-[AlPt3] |
-1.49876 |
-1.49869 |
icsd-99787-01-[Fe3Pt] |
-1.49876 |
-1.49874 |
icsd-69199-10-[U3Si] |
-1.49862 |
-1.49855 |
icsd-246555-01-[Co2Nd] |
-1.49488 |
-1.49454 |
icsd-248490-01-[Pt2Si] |
-1.46604 |
-1.46579 |
icsd-638227-01-[Fluorite-CaF2] |
-1.46604 |
-1.46581 |
icsd-169457-01-[ZrH2] |
-1.46602 |
-1.46578 |
icsd-107998-01-[MoNi4] |
-1.43342 |
-1.43356 |
icsd-167735-01-[Ru2B3] |
-1.40975 |
-1.4098 |
icsd-648748-01-[Pd4Se] |
-1.40429 |
-1.40427 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.40331 |
-1.40319 |
icsd-150584-01-[Fe13Ge3] |
-1.39313 |
-1.39657 |
icsd-42773-01-[IrGe4] |
-1.38377 |
-1.38403 |
icsd-105521-01-[Al5W] |
-1.36595 |
-1.36611 |
icsd-424636-01-[MnGa4] |
-1.34059 |
-1.34015 |
icsd-108762-01-[Hg4Pt] |
-1.34059 |
-1.34015 |
icsd-639148-01-[NiHg4] |
-1.34059 |
-1.34015 |
icsd-97006-01-[InMg2] |
-1.26859 |
-1.26858 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.11123 |
-1.11753 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.568 |
7.225 |
7.225 |
7.225 |
90.0 |
90.0 |
90.0 |
DFT |
23.622 |
7.23 |
7.23 |
7.23 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.8 |
13.0 |
13.0 |
0.0 |
0.0 |
0.0 |
13.0 |
24.8 |
13.0 |
0.0 |
0.0 |
0.0 |
13.0 |
13.0 |
24.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.693 |
5.37 |
5.37 |
6.653 |
90.0 |
90.0 |
120.0 |
DFT |
27.469 |
5.418 |
5.418 |
6.483 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.8 |
15.8 |
9.7 |
0.0 |
0.0 |
0.0 |
15.8 |
36.8 |
9.7 |
0.0 |
0.0 |
0.0 |
9.7 |
9.7 |
34.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
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 |
22.388 |
3.087 |
3.087 |
5.425 |
90.0 |
90.0 |
120.0 |
DFT |
22.375 |
3.09 |
3.09 |
5.412 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.8 |
34.1 |
9.5 |
0.0 |
0.0 |
0.0 |
34.1 |
35.8 |
9.5 |
0.0 |
0.0 |
0.0 |
9.5 |
9.5 |
64.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.424 |
7.621 |
7.621 |
5.066 |
90.0 |
90.0 |
90.0 |
DFT |
29.39 |
7.727 |
7.727 |
4.923 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.4 |
10.3 |
11.5 |
0.0 |
0.0 |
-4.8 |
10.3 |
21.4 |
11.5 |
0.0 |
0.0 |
4.8 |
11.5 |
11.5 |
15.6 |
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 |
-4.8 |
4.8 |
0.0 |
0.0 |
0.0 |
8.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.912 |
4.296 |
4.296 |
8.198 |
90.0 |
90.0 |
90.0 |
DFT |
18.977 |
4.275 |
4.275 |
8.308 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.4 |
37.7 |
35.3 |
0.0 |
0.0 |
0.0 |
37.7 |
70.4 |
35.3 |
0.0 |
0.0 |
0.0 |
35.3 |
35.3 |
66.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.903 |
3.629 |
3.629 |
3.629 |
90.0 |
90.0 |
90.0 |
DFT |
23.416 |
3.605 |
3.605 |
3.605 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
12.7 |
30.1 |
30.1 |
0.0 |
0.0 |
0.0 |
30.1 |
12.7 |
30.1 |
0.0 |
0.0 |
0.0 |
30.1 |
30.1 |
12.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.66 |
4.858 |
4.858 |
4.858 |
90.0 |
90.0 |
90.0 |
DFT |
28.531 |
4.851 |
4.851 |
4.851 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.0 |
12.6 |
12.6 |
0.0 |
0.0 |
0.0 |
12.6 |
20.0 |
12.6 |
0.0 |
0.0 |
0.0 |
12.6 |
12.6 |
20.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
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 |
25.513 |
2.97 |
5.455 |
9.448 |
90.0 |
90.0 |
90.0 |
DFT |
29.287 |
4.473 |
4.473 |
8.782 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.4 |
11.3 |
12.3 |
0.0 |
0.0 |
0.0 |
11.3 |
35.8 |
10.2 |
0.0 |
0.0 |
0.0 |
12.3 |
10.2 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-93.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.943 |
4.255 |
4.255 |
16.74 |
90.0 |
90.0 |
90.0 |
DFT |
18.94 |
4.293 |
4.293 |
16.442 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.9 |
33.4 |
33.1 |
0.0 |
0.0 |
0.0 |
33.4 |
80.9 |
33.1 |
0.0 |
0.0 |
0.0 |
33.1 |
33.1 |
72.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.489 |
5.728 |
5.728 |
5.728 |
90.0 |
90.0 |
90.0 |
DFT |
24.215 |
5.786 |
5.786 |
5.786 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
113533.2 |
-56746.4 |
-56746.4 |
2485.8 |
2482.1 |
0.0 |
-56746.4 |
113533.2 |
-56746.4 |
0.0 |
2485.8 |
2482.1 |
-56746.4 |
-56746.4 |
113533.2 |
2482.1 |
0.0 |
-2485.8 |
2485.8 |
0.0 |
2482.1 |
-421478.5 |
0.0 |
0.0 |
2482.1 |
2485.8 |
0.0 |
0.0 |
-421478.5 |
0.0 |
0.0 |
2482.1 |
-2485.8 |
0.0 |
0.0 |
-421478.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.444 |
9.118 |
9.118 |
3.181 |
90.0 |
90.0 |
90.0 |
DFT |
26.133 |
9.067 |
9.067 |
3.179 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.0 |
26.1 |
13.8 |
0.0 |
0.0 |
0.0 |
26.1 |
27.0 |
13.8 |
0.0 |
0.0 |
0.0 |
13.8 |
13.8 |
25.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.706 |
6.892 |
6.892 |
5.582 |
90.0 |
90.0 |
120.0 |
DFT |
28.641 |
6.842 |
6.842 |
5.651 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.0 |
14.4 |
9.4 |
0.0 |
0.0 |
0.0 |
14.4 |
26.0 |
9.4 |
0.0 |
0.0 |
0.0 |
9.4 |
9.4 |
31.1 |
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 |
5.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.491 |
2.988 |
15.665 |
8.462 |
108.76 |
100.17 |
84.53 |
DFT |
20.937 |
2.93 |
15.292 |
8.411 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.8 |
25.1 |
22.6 |
-2.3 |
0.0 |
0.0 |
25.1 |
67.7 |
23.2 |
-3.5 |
0.0 |
0.0 |
22.6 |
23.2 |
59.0 |
0.2 |
0.0 |
0.0 |
-2.3 |
-3.5 |
0.2 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.2 |
9.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.607 |
4.178 |
4.178 |
7.769 |
90.0 |
90.0 |
90.0 |
DFT |
22.703 |
4.089 |
4.089 |
8.146 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.9 |
21.8 |
25.5 |
0.0 |
0.0 |
0.0 |
21.8 |
44.9 |
25.5 |
0.0 |
0.0 |
0.0 |
25.5 |
25.5 |
40.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.432 |
7.332 |
5.788 |
4.397 |
90.0 |
90.0 |
113.25 |
DFT |
19.152 |
6.069 |
6.069 |
4.803 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.7 |
36.3 |
33.3 |
0.0 |
0.0 |
1.1 |
36.3 |
64.5 |
40.0 |
0.0 |
0.0 |
-7.8 |
33.3 |
40.0 |
83.7 |
0.0 |
0.0 |
-3.5 |
0.0 |
0.0 |
0.0 |
13.4 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
21.5 |
0.0 |
1.1 |
-7.8 |
-3.5 |
0.0 |
0.0 |
11.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.973 |
6.015 |
6.015 |
9.687 |
90.0 |
90.0 |
120.0 |
DFT |
18.922 |
6.007 |
6.007 |
9.689 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.0 |
34.5 |
33.9 |
0.0 |
0.0 |
0.0 |
34.5 |
84.0 |
33.9 |
0.0 |
0.0 |
0.0 |
33.9 |
33.9 |
91.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.527 |
9.412 |
9.412 |
2.995 |
90.0 |
90.0 |
120.0 |
DFT |
25.681 |
9.418 |
9.418 |
3.009 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.9 |
12.0 |
12.9 |
0.0 |
0.0 |
0.0 |
12.0 |
38.9 |
12.9 |
0.0 |
0.0 |
0.0 |
12.9 |
12.9 |
30.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.773 |
6.598 |
6.598 |
4.313 |
90.0 |
90.0 |
90.0 |
DFT |
18.602 |
6.695 |
6.695 |
4.15 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
78.9 |
32.3 |
28.0 |
0.0 |
0.0 |
-6.4 |
32.3 |
78.9 |
28.0 |
0.0 |
0.0 |
6.4 |
28.0 |
28.0 |
54.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
-6.4 |
6.4 |
0.0 |
0.0 |
0.0 |
16.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.91 |
6.667 |
6.667 |
8.388 |
90.0 |
90.0 |
120.0 |
DFT |
26.776 |
6.606 |
6.606 |
8.501 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.9 |
8.1 |
-9929.2 |
0.0 |
-20973.7 |
0.0 |
8.1 |
19.1 |
-3035.9 |
0.0 |
20973.7 |
0.0 |
-9929.2 |
-3035.9 |
-148282.9 |
0.0 |
10483.8 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
-20973.7 |
-0.1 |
-20973.7 |
20973.7 |
10483.8 |
-20973.7 |
-41937.9 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
0.0 |
-0.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.131 |
5.277 |
5.277 |
7.885 |
90.0 |
90.0 |
120.0 |
DFT |
20.934 |
5.234 |
5.234 |
7.94 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.2 |
46.3 |
19.0 |
0.0 |
0.0 |
-0.5 |
46.3 |
85.5 |
28.9 |
0.0 |
0.0 |
0.0 |
19.0 |
28.9 |
50.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.7 |
0.0 |
-0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.034 |
6.728 |
6.728 |
6.728 |
90.0 |
90.0 |
90.0 |
DFT |
19.175 |
6.745 |
6.745 |
6.745 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.3 |
56.3 |
56.3 |
0.0 |
0.0 |
0.0 |
56.3 |
41.3 |
56.3 |
0.0 |
0.0 |
0.0 |
56.3 |
56.3 |
41.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.797 |
5.981 |
4.49 |
5.495 |
90.0 |
90.0 |
112.05 |
DFT |
20.281 |
4.877 |
4.877 |
5.907 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.7 |
26.8 |
19.0 |
0.0 |
0.0 |
-1.1 |
26.8 |
75.4 |
38.8 |
0.0 |
0.0 |
-8.0 |
19.0 |
38.8 |
72.8 |
0.0 |
0.0 |
-9.6 |
0.0 |
0.0 |
0.0 |
23.5 |
-2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.8 |
17.8 |
0.0 |
-1.1 |
-8.0 |
-9.6 |
0.0 |
0.0 |
19.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.848 |
4.225 |
4.225 |
4.225 |
90.0 |
90.0 |
90.0 |
DFT |
18.786 |
4.22 |
4.22 |
4.22 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.7 |
35.1 |
35.1 |
0.0 |
0.0 |
0.0 |
35.1 |
85.7 |
35.1 |
0.0 |
0.0 |
0.0 |
35.1 |
35.1 |
85.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.45 |
3.085 |
3.085 |
10.893 |
90.0 |
90.0 |
120.0 |
DFT |
22.393 |
3.088 |
3.088 |
10.847 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.7 |
32.5 |
11.0 |
0.0 |
0.0 |
0.0 |
32.5 |
35.7 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
11.0 |
75.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.043 |
4.912 |
4.912 |
9.297 |
90.0 |
90.0 |
90.0 |
DFT |
28.023 |
4.8 |
4.8 |
9.731 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.6 |
9.9 |
15.0 |
0.0 |
0.0 |
0.0 |
9.9 |
18.6 |
15.0 |
0.0 |
0.0 |
0.0 |
15.0 |
15.0 |
22.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.421 |
9.067 |
9.067 |
2.849 |
90.0 |
90.0 |
90.0 |
DFT |
23.294 |
9.049 |
9.049 |
2.845 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32011.3 |
56599.7 |
-448.1 |
53942.1 |
0.0 |
-2145.3 |
56599.7 |
-63954.7 |
20.0 |
53028.4 |
0.0 |
0.0 |
-448.1 |
20.0 |
58.5 |
-25363.5 |
0.0 |
0.0 |
53942.1 |
53028.4 |
-25363.5 |
5.5 |
0.3 |
-798.7 |
0.0 |
0.0 |
0.0 |
0.3 |
7.1 |
0.0 |
-2145.3 |
0.0 |
0.0 |
-798.7 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.722 |
5.645 |
5.645 |
9.01 |
90.0 |
90.0 |
120.0 |
DFT |
20.763 |
5.741 |
5.741 |
8.73 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
78.2 |
26.9 |
27.0 |
0.0 |
0.0 |
0.0 |
26.9 |
78.2 |
27.0 |
0.0 |
0.0 |
0.0 |
27.0 |
27.0 |
89.4 |
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 |
25.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.474 |
5.729 |
5.729 |
8.384 |
90.0 |
90.0 |
120.0 |
DFT |
26.8 |
5.756 |
5.756 |
8.406 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.4 |
18.2 |
8.2 |
0.0 |
0.0 |
0.0 |
18.2 |
32.7 |
8.3 |
0.0 |
0.0 |
0.0 |
8.2 |
8.3 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30427.2 |
-8783.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-8783.1 |
-67.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.169 |
6.971 |
6.971 |
6.971 |
90.0 |
90.0 |
90.0 |
DFT |
21.16 |
6.97 |
6.97 |
6.97 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
24.1 |
24.1 |
0.0 |
0.0 |
0.0 |
24.1 |
53.1 |
24.1 |
0.0 |
0.0 |
0.0 |
24.1 |
24.1 |
53.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.695 |
6.889 |
6.889 |
11.17 |
90.0 |
90.0 |
120.0 |
DFT |
28.533 |
6.842 |
6.842 |
11.26 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.2 |
13.3 |
9.5 |
0.0 |
0.0 |
0.0 |
13.3 |
25.2 |
9.5 |
0.0 |
0.0 |
0.0 |
9.5 |
9.5 |
29.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.099 |
5.813 |
5.813 |
13.778 |
90.0 |
90.0 |
90.0 |
DFT |
28.296 |
4.83 |
4.83 |
19.409 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.3 |
3.3 |
11.5 |
0.0 |
0.0 |
0.0 |
3.3 |
30.0 |
11.1 |
0.0 |
0.0 |
0.0 |
11.5 |
11.1 |
27.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
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 |
22.378 |
2.985 |
2.985 |
5.024 |
90.0 |
90.0 |
90.0 |
DFT |
22.362 |
2.969 |
2.969 |
5.073 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.4 |
25.1 |
18.0 |
0.0 |
0.0 |
0.0 |
25.1 |
37.4 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
18.0 |
59.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.738 |
7.628 |
7.628 |
7.628 |
90.0 |
90.0 |
90.0 |
DFT |
28.146 |
7.665 |
7.665 |
7.665 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.6 |
12.1 |
12.1 |
0.0 |
0.0 |
0.0 |
12.1 |
15.6 |
12.1 |
0.0 |
0.0 |
0.0 |
12.1 |
12.1 |
15.6 |
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 |
12.5 |