gtinv-182 (Ag-Sn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Ag |
0.25 |
-0.0226 |
icsd-104506-10-[Ni3Sn] |
0.25 |
-0.0226 |
icsd-260285-10-[UCl3] |
1.0 |
0.0 |
Sn |
The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.
Equation of state for each structure
Prototype structure energy
Phonon density of states
Prototype structure energy, Lattice constants, Elastic constants
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-97006-10-[InMg2] |
-3.05326 |
-3.05373 |
icsd-648748-10-[Pd4Se] |
-3.00353 |
-3.00463 |
icsd-105521-10-[Al5W] |
-2.98778 |
-2.98794 |
icsd-42773-10-[IrGe4] |
-2.97789 |
-2.97536 |
icsd-107998-10-[MoNi4] |
-2.97464 |
-2.97481 |
icsd-30446-01-[Fe2B] |
-2.95845 |
-2.95877 |
icsd-150584-10-[Fe13Ge3] |
-2.95826 |
-2.95531 |
icsd-167735-10-[Ru2B3] |
-2.95696 |
-2.95732 |
icsd-638227-10-[Fluorite-CaF2] |
-2.93904 |
-2.93824 |
icsd-248490-10-[Pt2Si] |
-2.93904 |
-2.93885 |
icsd-169457-10-[ZrH2] |
-2.93899 |
-2.9388 |
icsd-643301-01-[Au3Cd] |
-2.93621 |
-2.93588 |
icsd-640726-10-[CuSmP2] |
-2.93617 |
-2.93587 |
icsd-416747-01-[Al3Zr] |
-2.93617 |
-2.93588 |
icsd-69199-01-[U3Si] |
-2.93411 |
-2.93354 |
icsd-609153-01-[AlPt3] |
-2.93411 |
-2.93338 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.93411 |
-2.93345 |
icsd-99787-10-[Fe3Pt] |
-2.93411 |
-2.93345 |
icsd-648572-01-[CuInPt2] |
-2.93411 |
-2.93345 |
icsd-105191-01-[Al3Ti] |
-2.93355 |
-2.93332 |
icsd-420250-01-[LiPd2Tl] |
-2.93352 |
-2.93332 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.93185 |
-2.9416 |
icsd-58471-01-[CuZr2] |
-2.93147 |
-2.93282 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.93145 |
-2.93282 |
icsd-58607-10-[Au2Ti] |
-2.93144 |
-2.93282 |
icsd-611176-01-[Fe2P] |
-2.9314 |
-2.92929 |
icsd-649037-01-[Ni3Ti] |
-2.92632 |
-2.92748 |
icsd-635642-01-[Hg5Mn2] |
-2.92388 |
-2.92814 |
icsd-104506-01-[Ni3Sn] |
-2.91983 |
-2.92068 |
icsd-260285-01-[UCl3] |
-2.9198 |
-2.92079 |
icsd-69557-10-[CdI2(hP9)] |
-2.91464 |
-2.91453 |
icsd-5258-01-[FeSi2] |
-2.91195 |
-2.91253 |
icsd-105726-01-[Pd5Ti3] |
-2.89958 |
-2.9004 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.89852 |
-2.89636 |
icsd-189695-01-[CuHg2Ti] |
-2.89851 |
-2.89636 |
icsd-155842-10-[Co5Fe11] |
-2.89706 |
-2.90091 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.88757 |
-2.88895 |
icsd-409859-10-[La2Sb] |
-2.88109 |
-2.87987 |
icsd-239-10-[Cu3Se2] |
-2.88105 |
-2.88129 |
icsd-629380-10-[Al3Os2] |
-2.87994 |
-2.88008 |
icsd-16504-01-[CrSi2] |
-2.87726 |
-2.87782 |
icsd-655706-10-[Cu2Te(HT)] |
-2.86824 |
-2.86815 |
icsd-629406-10-[Cu4Ti3] |
-2.86629 |
-2.86694 |
icsd-161133-10-[Fe2Si(HT)] |
-2.86249 |
-2.86203 |
icsd-105948-01-[InNi2] |
-2.86249 |
-2.86203 |
icsd-424636-10-[MnGa4] |
-2.8618 |
-2.85909 |
icsd-639148-10-[NiHg4] |
-2.8618 |
-2.85909 |
icsd-108762-10-[Hg4Pt] |
-2.8618 |
-2.85909 |
icsd-59586-01-[Pd5Th3] |
-2.86127 |
-2.86235 |
icsd-185626-10-[Al3Ni2] |
-2.85887 |
-2.85929 |
icsd-635208-10-[CoGa3] |
-2.85787 |
-2.86382 |
icsd-103995-01-[Ga3Ti2] |
-2.85403 |
-2.85486 |
icsd-639227-10-[Si2U3] |
-2.84745 |
-2.84707 |
icsd-106786-10-[Hg2Pt] |
-2.83511 |
-2.83615 |
icsd-52294-01-[GeTe(supercell)] |
-2.82006 |
-2.81977 |
icsd-659806-01-[GeTe(subcell)] |
-2.82006 |
-2.81977 |
icsd-639037-01-[HgIn] |
-2.82006 |
-2.81977 |
icsd-55492-01-[BaPt] |
-2.81036 |
-2.81028 |
icsd-639879-10-[In5In4] |
-2.80866 |
-2.8082 |
icsd-16606-01-[Nb3Te4] |
-2.8053 |
-2.80857 |
icsd-633467-01-[FeSe(tP2)] |
-2.80005 |
-2.79872 |
icsd-59508-01-[AuCu] |
-2.80005 |
-2.79872 |
icsd-108707-01-[HgMn] |
-2.80005 |
-2.79872 |
icsd-42428-01-[Fe3Pt] |
-2.80004 |
-2.7988 |
icsd-106325-01-[BiIn] |
-2.80002 |
-2.79884 |
icsd-100654-01-[BiSe] |
-2.79751 |
-2.79731 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.79588 |
-2.79546 |
icsd-611618-01-[TiAs] |
-2.79434 |
-2.79524 |
icsd-618702-01-[ScTe] |
-2.79434 |
-2.79524 |
icsd-611457-01-[NbAs] |
-2.79205 |
-2.79179 |
icsd-105636-01-[PbU] |
-2.79205 |
-2.79179 |
icsd-102712-01-[CoU] |
-2.79051 |
-2.78727 |
icsd-650527-01-[CsCl] |
-2.78113 |
-2.78346 |
icsd-659829-01-[Al2Li3] |
-2.77999 |
-2.77879 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.7791 |
-2.77902 |
icsd-659856-01-[LiPt] |
-2.77199 |
-2.77179 |
icsd-644708-01-[WC] |
-2.77199 |
-2.77179 |
icsd-626692-01-[Nickeline-NiAs] |
-2.76995 |
-2.76774 |
icsd-168897-01-[LaI] |
-2.76994 |
-2.76774 |
icsd-629406-01-[Cu4Ti3] |
-2.76924 |
-2.77036 |
icsd-16606-10-[Nb3Te4] |
-2.76653 |
-2.76504 |
icsd-161109-01-[CoSn] |
-2.76232 |
-2.76185 |
icsd-103995-10-[Ga3Ti2] |
-2.75865 |
-2.75922 |
icsd-639879-01-[In5In4] |
-2.75026 |
-2.75011 |
icsd-618295-01-[MoC1-x] |
-2.74411 |
-2.74451 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.73828 |
-2.73836 |
icsd-629380-01-[Al3Os2] |
-2.73755 |
-2.73676 |
icsd-185626-01-[Al3Ni2] |
-2.7375 |
-2.73737 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.73617 |
-2.73656 |
icsd-58471-10-[CuZr2] |
-2.73617 |
-2.73655 |
icsd-58607-01-[Au2Ti] |
-2.73615 |
-2.73655 |
icsd-105726-10-[Pd5Ti3] |
-2.73389 |
-2.73353 |
icsd-409859-01-[La2Sb] |
-2.73341 |
-2.73305 |
icsd-16504-10-[CrSi2] |
-2.72529 |
-2.72574 |
icsd-73839-10-[Ni3S2] |
-2.72115 |
-2.72016 |
icsd-246555-01-[Co2Nd] |
-2.71789 |
-2.71774 |
icsd-155842-01-[Co5Fe11] |
-2.71704 |
-2.71908 |
icsd-260285-10-[UCl3] |
-2.71593 |
-2.71644 |
icsd-104506-10-[Ni3Sn] |
-2.71592 |
-2.71624 |
icsd-103775-01-[NaTl] |
-2.71098 |
-2.71084 |
icsd-240119-01-[AlLi] |
-2.71098 |
-2.71072 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.71094 |
-2.711 |
icsd-649037-10-[Ni3Ti] |
-2.70759 |
-2.70479 |
icsd-59586-10-[Pd5Th3] |
-2.70663 |
-2.70676 |
icsd-611176-10-[Fe2P] |
-2.70408 |
-2.70335 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.70216 |
-2.70202 |
icsd-42472-01-[CoO] |
-2.70168 |
-2.70138 |
icsd-181788-01-[NaCl] |
-2.70168 |
-2.70109 |
icsd-105191-10-[Al3Ti] |
-2.69932 |
-2.69944 |
icsd-420250-10-[LiPd2Tl] |
-2.69932 |
-2.69944 |
icsd-643301-10-[Au3Cd] |
-2.699 |
-2.69807 |
icsd-416747-10-[Al3Zr] |
-2.699 |
-2.69807 |
icsd-640726-01-[CuSmP2] |
-2.699 |
-2.69807 |
icsd-648572-10-[CuInPt2] |
-2.69743 |
-2.69758 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.69743 |
-2.69758 |
icsd-609153-10-[AlPt3] |
-2.69742 |
-2.6977 |
icsd-69199-10-[U3Si] |
-2.69741 |
-2.69772 |
icsd-99787-01-[Fe3Pt] |
-2.69741 |
-2.69756 |
icsd-659829-10-[Al2Li3] |
-2.69319 |
-2.6927 |
icsd-161133-01-[Fe2Si(HT)] |
-2.69022 |
-2.6899 |
icsd-105948-10-[InNi2] |
-2.69022 |
-2.6899 |
icsd-73839-01-[Ni3S2] |
-2.6902 |
-2.6916 |
icsd-239-01-[Cu3Se2] |
-2.68954 |
-2.68939 |
icsd-189695-10-[CuHg2Ti] |
-2.68548 |
-2.68582 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.68548 |
-2.68582 |
icsd-69557-01-[CdI2(hP9)] |
-2.67455 |
-2.67447 |
icsd-107998-01-[MoNi4] |
-2.67132 |
-2.67115 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.66307 |
-2.66276 |
icsd-30446-10-[Fe2B] |
-2.65414 |
-2.65396 |
icsd-105521-01-[Al5W] |
-2.65236 |
-2.65223 |
icsd-262070-01-[AlLi(hP8)] |
-2.65167 |
-2.65171 |
icsd-639227-01-[Si2U3] |
-2.64874 |
-2.64844 |
icsd-150584-01-[Fe13Ge3] |
-2.64142 |
-2.64049 |
icsd-655706-01-[Cu2Te(HT)] |
-2.63978 |
-2.64092 |
icsd-248490-01-[Pt2Si] |
-2.61997 |
-2.61994 |
icsd-638227-01-[Fluorite-CaF2] |
-2.61997 |
-2.61956 |
icsd-169457-01-[ZrH2] |
-2.61996 |
-2.61991 |
icsd-635642-10-[Hg5Mn2] |
-2.61911 |
-2.60861 |
icsd-42773-01-[IrGe4] |
-2.61002 |
-2.60952 |
icsd-106786-01-[Hg2Pt] |
-2.59987 |
-2.59905 |
icsd-246555-10-[Co2Nd] |
-2.59679 |
-2.5969 |
icsd-167735-01-[Ru2B3] |
-2.59124 |
-2.59129 |
icsd-97006-01-[InMg2] |
-2.5687 |
-2.56855 |
icsd-648748-01-[Pd4Se] |
-2.54838 |
-2.54866 |
icsd-5258-10-[FeSi2] |
-2.54133 |
-2.54008 |
icsd-58745-10-[Fe6Ge6Mg] |
-2.46889 |
-2.47444 |
icsd-635208-01-[CoGa3] |
-2.46811 |
-2.46777 |
icsd-424636-01-[MnGa4] |
-2.4327 |
-2.4326 |
icsd-108762-01-[Hg4Pt] |
-2.4327 |
-2.4326 |
icsd-639148-01-[NiHg4] |
-2.4327 |
-2.4326 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.718 |
7.137 |
7.137 |
7.137 |
90.0 |
90.0 |
90.0 |
DFT |
22.612 |
7.126 |
7.126 |
7.126 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.1 |
55.6 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
72.1 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
55.6 |
72.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.7 |
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 |
21.006 |
5.262 |
5.261 |
5.733 |
90.0 |
90.0 |
127.43 |
DFT |
20.776 |
4.907 |
4.907 |
5.979 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.7 |
66.0 |
61.1 |
0.0 |
0.0 |
-5.4 |
66.0 |
76.9 |
66.5 |
0.0 |
0.0 |
7.5 |
61.1 |
66.5 |
112.1 |
0.0 |
0.0 |
3.6 |
0.0 |
0.0 |
0.0 |
17.4 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
9.1 |
0.0 |
-5.4 |
7.5 |
3.6 |
0.0 |
0.0 |
8.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.824 |
3.395 |
3.395 |
4.573 |
90.0 |
90.0 |
120.0 |
DFT |
22.805 |
3.391 |
3.391 |
4.58 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.1 |
55.0 |
61.0 |
0.0 |
0.0 |
0.0 |
55.0 |
59.1 |
61.0 |
0.0 |
0.0 |
0.0 |
61.0 |
61.0 |
99.1 |
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 |
2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.065 |
6.708 |
6.708 |
4.237 |
90.0 |
90.0 |
90.0 |
DFT |
18.995 |
6.686 |
6.686 |
4.249 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.6 |
67.0 |
77.4 |
0.0 |
0.0 |
-6.8 |
67.0 |
99.6 |
77.4 |
0.0 |
0.0 |
6.8 |
77.4 |
77.4 |
101.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.7 |
0.0 |
-6.8 |
6.8 |
0.0 |
0.0 |
0.0 |
22.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.411 |
4.67 |
4.67 |
9.322 |
90.0 |
90.0 |
90.0 |
DFT |
25.323 |
4.781 |
4.781 |
8.861 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
58.4 |
50.0 |
0.0 |
0.0 |
0.0 |
58.4 |
58.3 |
50.0 |
0.0 |
0.0 |
0.0 |
50.0 |
50.0 |
60.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.76 |
3.571 |
3.571 |
3.571 |
90.0 |
90.0 |
90.0 |
DFT |
22.609 |
3.563 |
3.563 |
3.563 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.9 |
57.1 |
57.1 |
0.0 |
0.0 |
0.0 |
57.1 |
46.9 |
57.1 |
0.0 |
0.0 |
0.0 |
57.1 |
57.1 |
46.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.448 |
4.269 |
4.269 |
4.269 |
90.0 |
90.0 |
90.0 |
DFT |
19.375 |
4.263 |
4.263 |
4.263 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.7 |
62.6 |
62.6 |
0.0 |
0.0 |
0.0 |
62.6 |
91.7 |
62.6 |
0.0 |
0.0 |
0.0 |
62.6 |
62.6 |
91.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.166 |
4.239 |
4.239 |
7.066 |
90.0 |
90.0 |
90.0 |
DFT |
21.093 |
4.253 |
4.253 |
6.996 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
78.7 |
62.1 |
61.2 |
0.0 |
0.0 |
0.0 |
62.1 |
78.7 |
61.2 |
0.0 |
0.0 |
0.0 |
61.2 |
61.2 |
101.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
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 |
25.31 |
4.695 |
4.695 |
18.373 |
90.0 |
90.0 |
90.0 |
DFT |
25.392 |
4.738 |
4.738 |
18.095 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.8 |
53.9 |
51.6 |
0.0 |
0.0 |
0.0 |
53.9 |
58.8 |
51.6 |
0.0 |
0.0 |
0.0 |
51.6 |
51.6 |
63.9 |
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 |
12.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.846 |
5.675 |
5.675 |
5.675 |
90.0 |
90.0 |
90.0 |
DFT |
22.843 |
5.675 |
5.675 |
5.675 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.7 |
72.1 |
72.1 |
0.0 |
0.0 |
0.0 |
72.1 |
39.7 |
72.1 |
0.0 |
0.0 |
0.0 |
72.1 |
72.1 |
39.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-44.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-44.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.841 |
9.522 |
6.963 |
3.294 |
90.0 |
90.0 |
90.0 |
DFT |
22.776 |
8.068 |
8.068 |
3.499 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.9 |
47.8 |
52.0 |
0.0 |
0.0 |
0.0 |
47.8 |
92.2 |
42.9 |
0.0 |
0.0 |
0.0 |
52.0 |
42.9 |
62.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.431 |
6.061 |
6.061 |
4.886 |
90.0 |
90.0 |
120.0 |
DFT |
19.359 |
6.064 |
6.064 |
4.863 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.2 |
60.4 |
63.2 |
0.0 |
0.0 |
0.0 |
60.4 |
101.2 |
63.2 |
0.0 |
0.0 |
0.0 |
63.2 |
63.2 |
110.0 |
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 |
20.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.344 |
7.722 |
7.722 |
4.243 |
90.0 |
90.0 |
120.0 |
DFT |
24.55 |
7.767 |
7.767 |
4.229 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.0 |
57.9 |
56.1 |
0.0 |
0.0 |
0.0 |
57.9 |
81.0 |
56.1 |
0.0 |
0.0 |
0.0 |
56.1 |
56.1 |
79.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.792 |
4.378 |
4.378 |
7.761 |
90.0 |
90.0 |
90.0 |
DFT |
25.055 |
4.361 |
4.361 |
7.903 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.9 |
57.1 |
54.1 |
0.0 |
0.0 |
0.0 |
57.1 |
63.9 |
54.1 |
0.0 |
0.0 |
0.0 |
54.1 |
54.1 |
83.4 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.852 |
6.095 |
11.923 |
6.829 |
120.82 |
79.86 |
103.38 |
DFT |
25.407 |
6.574 |
11.372 |
5.437 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.2 |
53.6 |
39.6 |
-1.8 |
0.2 |
-9.1 |
53.6 |
91.8 |
42.2 |
-0.5 |
0.4 |
9.8 |
39.6 |
42.2 |
100.5 |
0.8 |
-5.7 |
-2.5 |
-1.8 |
-0.5 |
0.8 |
9.4 |
0.1 |
-0.4 |
0.2 |
0.4 |
-5.7 |
0.1 |
9.9 |
3.0 |
-9.1 |
9.8 |
-2.5 |
-0.4 |
3.0 |
10.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.453 |
6.579 |
6.579 |
10.866 |
90.0 |
90.0 |
120.0 |
DFT |
25.424 |
6.604 |
6.604 |
10.771 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.2 |
52.2 |
45.4 |
0.0 |
0.0 |
0.0 |
52.2 |
61.2 |
45.4 |
0.0 |
0.0 |
0.0 |
45.4 |
45.4 |
69.2 |
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 |
0.7 |
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 |
20.589 |
8.245 |
8.245 |
3.147 |
90.0 |
90.0 |
120.0 |
DFT |
20.518 |
8.209 |
8.209 |
3.164 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.4 |
78.7 |
49.6 |
0.0 |
0.0 |
0.0 |
78.7 |
92.4 |
49.6 |
0.0 |
0.0 |
0.0 |
49.6 |
49.6 |
92.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.926 |
7.692 |
7.692 |
4.382 |
90.0 |
90.0 |
90.0 |
DFT |
25.825 |
7.919 |
7.919 |
4.119 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.6 |
52.1 |
52.3 |
0.0 |
0.0 |
-2.4 |
52.1 |
57.6 |
52.3 |
0.0 |
0.0 |
2.4 |
52.3 |
52.3 |
61.1 |
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 |
-2.4 |
2.4 |
0.0 |
0.0 |
0.0 |
2.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.895 |
5.623 |
5.623 |
9.156 |
90.0 |
90.0 |
120.0 |
DFT |
21.045 |
5.691 |
5.691 |
9.005 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.7 |
57.4 |
60.3 |
0.0 |
0.0 |
0.0 |
57.4 |
82.7 |
60.3 |
0.0 |
0.0 |
0.0 |
60.3 |
60.3 |
119.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.564 |
5.555 |
5.555 |
8.272 |
90.0 |
90.0 |
120.0 |
DFT |
24.609 |
5.575 |
5.575 |
8.228 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.8 |
62.1 |
53.7 |
0.0 |
0.0 |
0.0 |
62.1 |
65.8 |
53.7 |
0.0 |
0.0 |
0.0 |
53.7 |
53.7 |
84.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.645 |
7.431 |
7.431 |
7.431 |
90.0 |
90.0 |
90.0 |
DFT |
25.376 |
7.405 |
7.405 |
7.405 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.7 |
65.4 |
65.4 |
0.0 |
0.0 |
0.0 |
65.4 |
50.7 |
65.4 |
0.0 |
0.0 |
0.0 |
65.4 |
65.4 |
50.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.386 |
7.128 |
3.425 |
6.174 |
90.0 |
90.0 |
103.9 |
DFT |
24.539 |
5.122 |
5.122 |
6.481 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
74.2 |
52.2 |
49.9 |
0.0 |
0.0 |
-4.1 |
52.2 |
65.0 |
41.6 |
0.0 |
0.0 |
6.5 |
49.9 |
41.6 |
90.4 |
0.0 |
0.0 |
2.2 |
0.0 |
0.0 |
0.0 |
4.0 |
1.2 |
0.0 |
0.0 |
0.0 |
0.0 |
1.2 |
8.4 |
0.0 |
-4.1 |
6.5 |
2.2 |
0.0 |
0.0 |
16.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.299 |
4.66 |
4.66 |
4.66 |
90.0 |
90.0 |
90.0 |
DFT |
25.393 |
4.666 |
4.666 |
4.666 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.7 |
48.6 |
48.6 |
0.0 |
0.0 |
0.0 |
48.6 |
59.7 |
48.6 |
0.0 |
0.0 |
0.0 |
48.6 |
48.6 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.688 |
3.388 |
3.388 |
9.131 |
90.0 |
90.0 |
120.0 |
DFT |
22.704 |
3.38 |
3.38 |
9.179 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.0 |
49.3 |
51.8 |
0.0 |
0.0 |
0.0 |
49.3 |
50.0 |
51.8 |
0.0 |
0.0 |
0.0 |
51.8 |
51.8 |
97.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.49 |
4.266 |
4.266 |
8.567 |
90.0 |
90.0 |
90.0 |
DFT |
19.4 |
4.278 |
4.278 |
8.479 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.3 |
68.4 |
65.3 |
0.0 |
0.0 |
0.0 |
68.4 |
97.3 |
65.3 |
0.0 |
0.0 |
0.0 |
65.3 |
65.3 |
82.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.971 |
7.643 |
7.643 |
4.103 |
90.0 |
90.0 |
90.0 |
DFT |
24.038 |
7.663 |
7.663 |
4.093 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.0 |
56.7 |
51.5 |
0.0 |
0.0 |
0.0 |
56.7 |
62.0 |
51.5 |
0.0 |
0.0 |
0.0 |
51.5 |
51.5 |
68.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.174 |
6.644 |
6.5 |
7.005 |
90.0 |
90.0 |
86.88 |
DFT |
27.164 |
6.851 |
6.851 |
8.018 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.7 |
50.6 |
39.5 |
0.0 |
0.0 |
-6.7 |
50.6 |
69.0 |
54.8 |
0.0 |
0.0 |
1.0 |
39.5 |
54.8 |
68.6 |
0.0 |
0.0 |
8.1 |
0.0 |
0.0 |
0.0 |
13.3 |
-0.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
-0.1 |
0.0 |
-6.7 |
1.0 |
8.1 |
0.0 |
0.0 |
16.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.498 |
5.2 |
5.2 |
7.877 |
90.0 |
90.0 |
120.0 |
DFT |
20.468 |
5.21 |
5.21 |
7.835 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
104.2 |
67.8 |
60.2 |
0.0 |
0.0 |
0.0 |
67.8 |
104.2 |
60.2 |
0.0 |
0.0 |
0.0 |
60.2 |
60.2 |
90.2 |
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 |
18.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.948 |
7.161 |
7.161 |
7.161 |
90.0 |
90.0 |
90.0 |
DFT |
22.884 |
7.154 |
7.154 |
7.154 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.7 |
65.9 |
65.9 |
0.0 |
0.0 |
0.0 |
65.9 |
37.7 |
65.9 |
0.0 |
0.0 |
0.0 |
65.9 |
65.9 |
37.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.6 |
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 |
19.445 |
6.054 |
6.054 |
9.8 |
90.0 |
90.0 |
120.0 |
DFT |
19.36 |
6.045 |
6.045 |
9.788 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
100.1 |
62.5 |
62.5 |
0.0 |
0.0 |
0.0 |
62.5 |
100.1 |
62.5 |
0.0 |
0.0 |
0.0 |
62.5 |
62.5 |
107.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.445 |
4.272 |
4.272 |
17.045 |
90.0 |
90.0 |
90.0 |
DFT |
19.405 |
4.264 |
4.264 |
17.074 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.7 |
64.1 |
63.7 |
0.0 |
0.0 |
0.0 |
64.1 |
94.7 |
63.7 |
0.0 |
0.0 |
0.0 |
63.7 |
63.7 |
87.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.369 |
3.244 |
3.244 |
4.252 |
90.0 |
90.0 |
90.0 |
DFT |
22.333 |
3.237 |
3.237 |
4.264 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.5 |
48.4 |
55.6 |
0.0 |
0.0 |
0.0 |
48.4 |
72.5 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
55.6 |
87.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.572 |
6.791 |
6.791 |
6.791 |
90.0 |
90.0 |
90.0 |
DFT |
19.527 |
6.786 |
6.786 |
6.786 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.8 |
79.8 |
79.8 |
0.0 |
0.0 |
0.0 |
79.8 |
76.8 |
79.8 |
0.0 |
0.0 |
0.0 |
79.8 |
79.8 |
76.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |