pair-33 (Li-Mg-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.2 |
-0.0448 |
icsd-107998-01-[MoNi4] |
0.3333 |
-0.0579 |
icsd-58607-01-[Au2Ti] |
0.3333 |
-0.0579 |
icsd-58471-10-[CuZr2] |
0.3333 |
-0.0579 |
icsd-652553-01-[AlCr2-MoSi2] |
0.4 |
-0.0614 |
icsd-73839-01-[Ni3S2] |
0.5 |
-0.0642 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.0642 |
icsd-102712-01-[CoU] |
0.5 |
-0.0642 |
icsd-108707-01-[HgMn] |
0.5 |
-0.0642 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.0642 |
icsd-59508-01-[AuCu] |
0.5 |
-0.0642 |
icsd-106325-01-[BiIn] |
0.5 |
-0.0642 |
icsd-650527-01-[CsCl] |
0.6 |
-0.0629 |
icsd-103995-01-[Ga3Ti2] |
0.6667 |
-0.0577 |
icsd-58607-10-[Au2Ti] |
0.6667 |
-0.0577 |
icsd-58471-01-[CuZr2] |
0.6667 |
-0.0577 |
icsd-652553-10-[AlCr2-MoSi2] |
0.75 |
-0.0457 |
icsd-188260-10-[Heusler-AlCu2Mn] |
0.75 |
-0.0457 |
icsd-189695-01-[CuHg2Ti] |
0.75 |
-0.0457 |
icsd-105191-01-[Al3Ti] |
0.75 |
-0.0457 |
icsd-420250-01-[LiPd2Tl] |
1.0 |
0.0 |
Mg |
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-58607-01-[Au2Ti] |
-1.62256 |
-1.61522 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.62249 |
-1.61523 |
icsd-58471-10-[CuZr2] |
-1.6224 |
-1.61521 |
icsd-105726-10-[Pd5Ti3] |
-1.62073 |
-1.61622 |
icsd-629380-01-[Al3Os2] |
-1.61988 |
-1.61728 |
icsd-106325-01-[BiIn] |
-1.61752 |
-1.61747 |
icsd-633467-01-[FeSe(tP2)] |
-1.61752 |
-1.61766 |
icsd-108707-01-[HgMn] |
-1.61752 |
-1.61766 |
icsd-59508-01-[AuCu] |
-1.61752 |
-1.61766 |
icsd-102712-01-[CoU] |
-1.61747 |
-1.61762 |
icsd-650527-01-[CsCl] |
-1.61741 |
-1.61766 |
icsd-42428-01-[Fe3Pt] |
-1.61732 |
-1.61763 |
icsd-105521-01-[Al5W] |
-1.61464 |
-1.61292 |
icsd-150584-01-[Fe13Ge3] |
-1.61324 |
-1.6079 |
icsd-107998-01-[MoNi4] |
-1.61227 |
-1.61227 |
icsd-103995-10-[Ga3Ti2] |
-1.61109 |
-1.6156 |
icsd-260285-10-[UCl3] |
-1.61009 |
-1.61014 |
icsd-104506-10-[Ni3Sn] |
-1.61004 |
-1.61013 |
icsd-649037-10-[Ni3Ti] |
-1.60969 |
-1.61121 |
icsd-659829-10-[Al2Li3] |
-1.60911 |
-1.60459 |
icsd-639879-10-[In5In4] |
-1.609 |
-1.61136 |
icsd-105191-10-[Al3Ti] |
-1.60899 |
-1.61281 |
icsd-420250-10-[LiPd2Tl] |
-1.60899 |
-1.61281 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.60897 |
-1.60833 |
icsd-189695-10-[CuHg2Ti] |
-1.60897 |
-1.60833 |
icsd-609153-10-[AlPt3] |
-1.60858 |
-1.61056 |
icsd-648572-10-[CuInPt2] |
-1.60858 |
-1.61031 |
icsd-99787-01-[Fe3Pt] |
-1.60858 |
-1.61031 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.60858 |
-1.61031 |
icsd-69199-10-[U3Si] |
-1.60846 |
-1.61047 |
icsd-640726-01-[CuSmP2] |
-1.6084 |
-1.61281 |
icsd-416747-10-[Al3Zr] |
-1.60839 |
-1.61282 |
icsd-643301-10-[Au3Cd] |
-1.60836 |
-1.61282 |
icsd-629406-01-[Cu4Ti3] |
-1.60576 |
-1.61015 |
icsd-155842-01-[Co5Fe11] |
-1.60566 |
-1.61152 |
icsd-103995-01-[Ga3Ti2] |
-1.60376 |
-1.60298 |
icsd-639879-01-[In5In4] |
-1.6028 |
-1.60295 |
icsd-105636-01-[PbU] |
-1.60275 |
-1.60378 |
icsd-611457-01-[NbAs] |
-1.60275 |
-1.60378 |
icsd-16606-10-[Nb3Te4] |
-1.60247 |
-1.59766 |
icsd-629380-10-[Al3Os2] |
-1.60155 |
-1.60527 |
icsd-167735-01-[Ru2B3] |
-1.59804 |
-1.59552 |
icsd-105726-01-[Pd5Ti3] |
-1.59731 |
-1.60219 |
icsd-103775-01-[NaTl] |
-1.59544 |
-1.5976 |
icsd-240119-01-[AlLi] |
-1.59543 |
-1.59772 |
icsd-97006-01-[InMg2] |
-1.59475 |
-1.59411 |
icsd-69557-01-[CdI2(hP9)] |
-1.59411 |
-1.59514 |
icsd-16504-10-[CrSi2] |
-1.59179 |
-1.59712 |
icsd-55492-01-[BaPt] |
-1.59159 |
-1.58971 |
icsd-629406-10-[Cu4Ti3] |
-1.59097 |
-1.60252 |
icsd-618295-01-[MoC1-x] |
-1.59075 |
-1.58626 |
icsd-52294-01-[GeTe(supercell)] |
-1.5904 |
-1.59004 |
icsd-639037-01-[HgIn] |
-1.5904 |
-1.59004 |
icsd-659806-01-[GeTe(subcell)] |
-1.5904 |
-1.59004 |
icsd-611176-10-[Fe2P] |
-1.59015 |
-1.58007 |
icsd-58471-01-[CuZr2] |
-1.5897 |
-1.5968 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.58944 |
-1.59681 |
icsd-58607-10-[Au2Ti] |
-1.58944 |
-1.59681 |
icsd-611618-01-[TiAs] |
-1.58897 |
-1.58745 |
icsd-618702-01-[ScTe] |
-1.58896 |
-1.58745 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.58798 |
-1.59175 |
icsd-105948-10-[InNi2] |
-1.58745 |
-1.58027 |
icsd-161133-01-[Fe2Si(HT)] |
-1.58745 |
-1.58028 |
icsd-659856-01-[LiPt] |
-1.58735 |
-1.58473 |
icsd-644708-01-[WC] |
-1.58734 |
-1.58473 |
icsd-168897-01-[LaI] |
-1.58673 |
-1.58377 |
icsd-626692-01-[Nickeline-NiAs] |
-1.58673 |
-1.58377 |
icsd-100654-01-[BiSe] |
-1.58398 |
-1.58472 |
icsd-155842-10-[Co5Fe11] |
-1.58027 |
-1.57661 |
icsd-659829-01-[Al2Li3] |
-1.57767 |
-1.58911 |
icsd-246555-01-[Co2Nd] |
-1.57615 |
-1.57426 |
icsd-105948-01-[InNi2] |
-1.5749 |
-1.58018 |
icsd-161133-10-[Fe2Si(HT)] |
-1.5749 |
-1.58018 |
icsd-59586-10-[Pd5Th3] |
-1.56811 |
-1.57967 |
icsd-420250-01-[LiPd2Tl] |
-1.56515 |
-1.56286 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.56503 |
-1.56285 |
icsd-189695-01-[CuHg2Ti] |
-1.56502 |
-1.56285 |
icsd-105191-01-[Al3Ti] |
-1.56486 |
-1.56279 |
icsd-104506-01-[Ni3Sn] |
-1.5603 |
-1.56594 |
icsd-260285-01-[UCl3] |
-1.5603 |
-1.56589 |
icsd-640726-10-[CuSmP2] |
-1.55996 |
-1.54992 |
icsd-416747-01-[Al3Zr] |
-1.55996 |
-1.54992 |
icsd-643301-01-[Au3Cd] |
-1.55994 |
-1.54991 |
icsd-649037-01-[Ni3Ti] |
-1.55992 |
-1.55867 |
icsd-69557-10-[CdI2(hP9)] |
-1.55946 |
-1.55864 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.55903 |
-1.55003 |
icsd-99787-10-[Fe3Pt] |
-1.55903 |
-1.55003 |
icsd-648572-01-[CuInPt2] |
-1.55903 |
-1.55003 |
icsd-69199-01-[U3Si] |
-1.559 |
-1.55054 |
icsd-609153-01-[AlPt3] |
-1.559 |
-1.55054 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.55885 |
-1.56118 |
icsd-42773-01-[IrGe4] |
-1.55671 |
-1.55913 |
icsd-648748-01-[Pd4Se] |
-1.55626 |
-1.55501 |
icsd-16504-01-[CrSi2] |
-1.55314 |
-1.53937 |
icsd-639227-10-[Si2U3] |
-1.55008 |
-1.55731 |
icsd-59586-01-[Pd5Th3] |
-1.54955 |
-1.54312 |
icsd-107998-10-[MoNi4] |
-1.54912 |
-1.55301 |
icsd-611176-01-[Fe2P] |
-1.54696 |
-1.5568 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.54317 |
-1.55296 |
icsd-150584-10-[Fe13Ge3] |
-1.54029 |
-1.54165 |
icsd-639227-01-[Si2U3] |
-1.53643 |
-1.54158 |
icsd-635642-10-[Hg5Mn2] |
-1.53459 |
-1.54592 |
icsd-105521-10-[Al5W] |
-1.53264 |
-1.54136 |
icsd-167735-10-[Ru2B3] |
-1.53252 |
-1.54819 |
icsd-5258-10-[FeSi2] |
-1.53064 |
-1.53386 |
icsd-97006-10-[InMg2] |
-1.51297 |
-1.51452 |
icsd-30446-10-[Fe2B] |
-1.51246 |
-1.51832 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.5107 |
-1.5199 |
icsd-30446-01-[Fe2B] |
-1.50708 |
-1.50189 |
icsd-409859-01-[La2Sb] |
-1.50388 |
-1.51107 |
icsd-42773-10-[IrGe4] |
-1.48444 |
-1.4916 |
icsd-655706-01-[Cu2Te(HT)] |
-1.47861 |
-1.47944 |
icsd-239-10-[Cu3Se2] |
-1.47575 |
-1.47597 |
icsd-635642-01-[Hg5Mn2] |
-1.47225 |
-1.4738 |
icsd-409859-10-[La2Sb] |
-1.47162 |
-1.46927 |
icsd-16606-01-[Nb3Te4] |
-1.47156 |
-1.44888 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.4711 |
-1.4654 |
icsd-185626-10-[Al3Ni2] |
-1.46592 |
-1.44897 |
icsd-246555-10-[Co2Nd] |
-1.46128 |
-1.46824 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.45961 |
-1.47042 |
icsd-648748-10-[Pd4Se] |
-1.45373 |
-1.45009 |
icsd-239-01-[Cu3Se2] |
-1.45249 |
-1.45447 |
icsd-262070-01-[AlLi(hP8)] |
-1.45128 |
-1.46307 |
icsd-185626-01-[Al3Ni2] |
-1.44993 |
-1.44309 |
icsd-5258-01-[FeSi2] |
-1.44312 |
-1.43566 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.4134 |
-1.42657 |
icsd-635208-01-[CoGa3] |
-1.41095 |
-1.41985 |
icsd-635208-10-[CoGa3] |
-1.40997 |
-1.4307 |
icsd-161109-01-[CoSn] |
-1.39052 |
-1.39749 |
icsd-106786-01-[Hg2Pt] |
-1.37809 |
-1.38481 |
icsd-655706-10-[Cu2Te(HT)] |
-1.37665 |
-1.3868 |
icsd-106786-10-[Hg2Pt] |
-1.3643 |
-1.37836 |
icsd-181788-01-[NaCl] |
-1.34519 |
-1.33426 |
icsd-42472-01-[CoO] |
-1.34518 |
-1.33396 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.33134 |
-1.33431 |
icsd-73839-01-[Ni3S2] |
-1.33028 |
-1.33926 |
icsd-638227-10-[Fluorite-CaF2] |
-1.31822 |
-1.31187 |
icsd-248490-10-[Pt2Si] |
-1.3182 |
-1.31221 |
icsd-169457-10-[ZrH2] |
-1.31817 |
-1.3122 |
icsd-169457-01-[ZrH2] |
-1.31711 |
-1.30315 |
icsd-248490-01-[Pt2Si] |
-1.3171 |
-1.30311 |
icsd-638227-01-[Fluorite-CaF2] |
-1.31709 |
-1.30327 |
icsd-73839-10-[Ni3S2] |
-1.30347 |
-1.30317 |
icsd-424636-01-[MnGa4] |
-1.30174 |
-1.2933 |
icsd-108762-01-[Hg4Pt] |
-1.30174 |
-1.2933 |
icsd-639148-01-[NiHg4] |
-1.30174 |
-1.2933 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.25599 |
-1.25046 |
icsd-639148-10-[NiHg4] |
-1.24719 |
-1.24488 |
icsd-108762-10-[Hg4Pt] |
-1.24719 |
-1.24488 |
icsd-424636-10-[MnGa4] |
-1.24716 |
-1.24488 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.332 |
6.878 |
6.878 |
6.878 |
90.0 |
90.0 |
90.0 |
DFT |
20.245 |
6.868 |
6.868 |
6.868 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.8 |
35.9 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
59.8 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
35.9 |
59.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.714 |
4.856 |
4.856 |
5.793 |
90.0 |
90.0 |
120.0 |
DFT |
20.397 |
4.947 |
4.947 |
5.775 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.4 |
33.4 |
34.3 |
0.0 |
0.0 |
0.0 |
33.4 |
66.4 |
34.3 |
0.0 |
0.0 |
0.0 |
34.3 |
34.3 |
117.0 |
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 |
16.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.585 |
3.115 |
3.115 |
4.899 |
90.0 |
90.0 |
120.0 |
DFT |
21.309 |
3.116 |
3.116 |
5.07 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.8 |
48.2 |
26.0 |
0.0 |
0.0 |
0.0 |
48.2 |
63.8 |
26.0 |
0.0 |
0.0 |
0.0 |
26.0 |
26.0 |
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 |
7.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.816 |
7.51 |
7.51 |
3.336 |
90.0 |
90.0 |
90.0 |
DFT |
20.263 |
6.972 |
6.972 |
4.168 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.8 |
30.1 |
41.3 |
0.0 |
0.0 |
7.7 |
30.1 |
66.8 |
41.3 |
0.0 |
0.0 |
-7.7 |
41.3 |
41.3 |
59.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
0.0 |
7.7 |
-7.7 |
0.0 |
0.0 |
0.0 |
14.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.657 |
4.889 |
4.889 |
6.914 |
90.0 |
90.0 |
90.0 |
DFT |
21.701 |
4.988 |
4.988 |
6.977 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.0 |
14.4 |
38.4 |
0.0 |
0.0 |
0.0 |
14.4 |
72.0 |
38.4 |
0.0 |
0.0 |
0.0 |
38.4 |
38.4 |
48.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.332 |
3.439 |
3.439 |
3.439 |
90.0 |
90.0 |
90.0 |
DFT |
20.178 |
3.43 |
3.43 |
3.43 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.8 |
35.9 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
59.8 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
35.9 |
59.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.307 |
4.331 |
4.331 |
4.331 |
90.0 |
90.0 |
90.0 |
DFT |
20.199 |
4.323 |
4.323 |
4.323 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.5 |
48.9 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
47.5 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
48.9 |
47.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.991 |
4.796 |
2.967 |
8.429 |
90.0 |
90.0 |
90.0 |
DFT |
20.634 |
4.041 |
4.041 |
7.583 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.0 |
17.5 |
22.0 |
0.0 |
0.0 |
0.0 |
17.5 |
63.6 |
10.3 |
0.0 |
0.0 |
0.0 |
22.0 |
10.3 |
44.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2601.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
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 |
21.307 |
4.416 |
4.416 |
17.483 |
90.0 |
90.0 |
90.0 |
DFT |
21.918 |
4.406 |
4.406 |
18.067 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.6 |
48.7 |
49.0 |
0.0 |
0.0 |
0.0 |
48.7 |
54.6 |
49.0 |
0.0 |
0.0 |
0.0 |
49.0 |
49.0 |
54.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.329 |
5.546 |
5.546 |
5.546 |
90.0 |
90.0 |
90.0 |
DFT |
21.025 |
5.52 |
5.52 |
5.52 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.8 |
36.2 |
36.2 |
0.0 |
0.0 |
0.0 |
36.2 |
34.8 |
36.2 |
0.0 |
0.0 |
0.0 |
36.2 |
36.2 |
34.8 |
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 |
21.481 |
8.156 |
8.156 |
3.229 |
90.0 |
90.0 |
90.0 |
DFT |
21.829 |
8.177 |
8.177 |
3.265 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-8549.5 |
-4253.2 |
14002.7 |
0.0 |
0.0 |
4.7 |
-4253.2 |
0.6 |
20.9 |
0.0 |
0.0 |
0.0 |
14002.7 |
20.9 |
51.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.2 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.702 |
6.103 |
6.103 |
4.887 |
90.0 |
90.0 |
120.0 |
DFT |
20.304 |
6.109 |
6.109 |
5.025 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.9 |
55.0 |
25.9 |
0.0 |
0.0 |
0.0 |
55.0 |
55.9 |
25.9 |
0.0 |
0.0 |
0.0 |
25.9 |
25.9 |
57.3 |
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 |
10.3 |
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 |
21.063 |
3.065 |
14.844 |
8.334 |
90.0 |
90.0 |
90.0 |
DFT |
21.792 |
3.065 |
14.918 |
8.579 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.3 |
18.6 |
23.0 |
0.0 |
0.0 |
0.0 |
18.6 |
61.1 |
23.8 |
0.0 |
0.0 |
0.0 |
23.0 |
23.8 |
62.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-38987.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.914 |
4.879 |
3.047 |
8.441 |
90.0 |
90.0 |
90.0 |
DFT |
22.583 |
4.231 |
4.231 |
7.569 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.0 |
18.7 |
39.6 |
0.0 |
0.0 |
0.0 |
18.7 |
69.3 |
23.3 |
0.0 |
0.0 |
0.0 |
39.6 |
23.3 |
80.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1222.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.154 |
6.231 |
6.231 |
5.033 |
90.0 |
90.0 |
120.0 |
DFT |
21.812 |
6.317 |
6.317 |
5.05 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.8 |
52.2 |
25.2 |
0.0 |
0.0 |
0.0 |
52.2 |
66.8 |
25.2 |
0.0 |
0.0 |
0.0 |
25.2 |
25.2 |
73.6 |
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 |
7.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.279 |
6.231 |
6.231 |
10.125 |
90.0 |
90.0 |
120.0 |
DFT |
21.878 |
6.303 |
6.303 |
10.175 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.4 |
52.8 |
26.8 |
0.0 |
0.0 |
0.0 |
52.8 |
66.5 |
26.8 |
0.0 |
0.0 |
0.0 |
26.8 |
26.8 |
81.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
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 |
20.145 |
8.383 |
8.383 |
2.979 |
90.0 |
90.0 |
120.0 |
DFT |
21.002 |
8.507 |
8.507 |
3.016 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.2 |
22.0 |
18.0 |
0.0 |
0.0 |
0.0 |
22.0 |
49.2 |
18.0 |
0.0 |
0.0 |
0.0 |
18.0 |
18.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.4 |
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 |
20.993 |
7.899 |
7.899 |
3.365 |
90.0 |
90.0 |
90.0 |
DFT |
21.576 |
7.863 |
7.863 |
3.49 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.4 |
16.4 |
32.7 |
0.0 |
0.0 |
14.9 |
16.4 |
54.4 |
32.7 |
0.0 |
0.0 |
-14.9 |
32.7 |
32.7 |
51.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.9 |
0.0 |
14.9 |
-14.9 |
0.0 |
0.0 |
0.0 |
12.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.883 |
5.611 |
5.611 |
8.75 |
90.0 |
90.0 |
120.0 |
DFT |
19.771 |
5.53 |
5.53 |
8.958 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.2 |
19.7 |
19.4 |
0.0 |
0.0 |
0.0 |
19.7 |
44.2 |
19.7 |
0.0 |
0.0 |
0.0 |
19.4 |
19.7 |
39.2 |
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 |
12.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.325 |
5.35 |
5.35 |
7.741 |
90.0 |
90.0 |
120.0 |
DFT |
21.678 |
5.36 |
5.36 |
7.841 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
24.9 |
14.2 |
0.0 |
0.0 |
0.0 |
24.9 |
58.3 |
14.2 |
0.0 |
0.0 |
0.0 |
14.2 |
14.2 |
79.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.657 |
6.914 |
6.914 |
6.914 |
90.0 |
90.0 |
90.0 |
DFT |
21.687 |
7.027 |
7.027 |
7.027 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.1 |
38.4 |
38.4 |
0.0 |
0.0 |
0.0 |
38.4 |
48.1 |
38.4 |
0.0 |
0.0 |
0.0 |
38.4 |
38.4 |
48.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.741 |
4.932 |
4.932 |
5.907 |
90.0 |
90.0 |
120.0 |
DFT |
21.072 |
4.938 |
4.938 |
5.987 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.3 |
33.4 |
18.7 |
0.0 |
0.0 |
0.0 |
33.4 |
73.3 |
18.7 |
0.0 |
0.0 |
0.0 |
18.7 |
18.7 |
83.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.39 |
4.406 |
4.406 |
4.406 |
90.0 |
90.0 |
90.0 |
DFT |
21.993 |
4.447 |
4.447 |
4.447 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.2 |
48.3 |
48.3 |
0.0 |
0.0 |
0.0 |
48.3 |
53.2 |
48.3 |
0.0 |
0.0 |
0.0 |
48.3 |
48.3 |
53.2 |
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 |
30.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.782 |
3.116 |
3.116 |
9.886 |
90.0 |
90.0 |
120.0 |
DFT |
21.293 |
3.112 |
3.112 |
10.155 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.4 |
44.4 |
23.6 |
0.0 |
0.0 |
0.0 |
44.4 |
60.4 |
23.6 |
0.0 |
0.0 |
0.0 |
23.6 |
23.6 |
62.1 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.349 |
4.214 |
4.214 |
9.169 |
90.0 |
90.0 |
90.0 |
DFT |
20.25 |
4.297 |
4.297 |
8.772 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.4 |
51.3 |
42.5 |
0.0 |
0.0 |
0.0 |
51.3 |
43.4 |
42.5 |
0.0 |
0.0 |
0.0 |
42.5 |
42.5 |
61.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.263 |
7.829 |
7.829 |
3.306 |
90.0 |
90.0 |
90.0 |
DFT |
20.673 |
7.828 |
7.828 |
3.374 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.0 |
31.9 |
41.9 |
0.0 |
0.0 |
0.0 |
31.9 |
61.0 |
41.9 |
0.0 |
0.0 |
0.0 |
41.9 |
41.9 |
66.1 |
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 |
15.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.856 |
5.869 |
5.869 |
9.595 |
90.0 |
90.0 |
120.0 |
DFT |
24.402 |
5.924 |
5.924 |
9.633 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.0 |
12.2 |
-102499.5 |
0.0 |
0.0 |
-0.4 |
12.2 |
42.0 |
-102499.5 |
0.0 |
0.0 |
0.0 |
-102499.5 |
-102499.5 |
-36467.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
0.0 |
-0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.743 |
5.298 |
5.298 |
7.681 |
90.0 |
90.0 |
120.0 |
DFT |
20.277 |
5.26 |
5.26 |
7.615 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.7 |
15.1 |
9.3 |
0.0 |
0.0 |
0.0 |
15.1 |
41.7 |
9.3 |
0.0 |
0.0 |
0.0 |
9.3 |
9.3 |
65.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.638 |
6.798 |
6.798 |
6.798 |
90.0 |
90.0 |
90.0 |
DFT |
21.051 |
6.958 |
6.958 |
6.958 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.8 |
40.0 |
40.0 |
0.0 |
0.0 |
0.0 |
40.0 |
54.8 |
40.0 |
0.0 |
0.0 |
0.0 |
40.0 |
40.0 |
54.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.7 |
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 |
19.624 |
5.9 |
5.9 |
9.656 |
90.0 |
90.0 |
110.93 |
DFT |
20.22 |
6.112 |
6.112 |
10.001 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.4 |
21.1 |
17.4 |
0.0 |
0.0 |
0.0 |
21.1 |
56.5 |
23.4 |
0.0 |
0.0 |
-6.4 |
17.4 |
23.4 |
55.1 |
0.0 |
0.0 |
7.8 |
0.0 |
0.0 |
0.0 |
15.7 |
6.5 |
0.0 |
0.0 |
0.0 |
0.0 |
6.5 |
10.7 |
0.0 |
0.0 |
-6.4 |
7.8 |
0.0 |
0.0 |
11.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.381 |
3.454 |
4.759 |
18.869 |
90.0 |
90.0 |
90.0 |
DFT |
20.248 |
4.308 |
4.308 |
17.46 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.6 |
33.9 |
33.0 |
0.0 |
0.0 |
0.0 |
33.9 |
63.3 |
21.1 |
0.0 |
0.0 |
0.0 |
33.0 |
21.1 |
63.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.332 |
3.439 |
3.439 |
3.439 |
90.0 |
90.0 |
90.0 |
DFT |
20.243 |
3.434 |
3.434 |
3.434 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.8 |
35.9 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
59.8 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
35.9 |
59.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.161 |
6.743 |
6.743 |
6.743 |
90.0 |
90.0 |
90.0 |
DFT |
20.247 |
6.868 |
6.868 |
6.868 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.0 |
33.8 |
33.8 |
0.0 |
0.0 |
0.0 |
33.8 |
50.0 |
33.8 |
0.0 |
0.0 |
0.0 |
33.8 |
33.8 |
50.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |