gtinv-436 (Ca-Ge-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Ca |
0.3333 |
-0.604 |
icsd-638227-01-[Fluorite-CaF2] |
0.3333 |
-0.604 |
icsd-248490-01-[Pt2Si] |
0.3333 |
-0.604 |
icsd-169457-01-[ZrH2] |
0.625 |
-0.5052 |
icsd-59586-01-[Pd5Th3] |
1.0 |
0.0 |
Ge |
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-59586-01-[Pd5Th3] |
-3.54948 |
-3.54977 |
icsd-104506-01-[Ni3Sn] |
-3.54279 |
-3.54198 |
icsd-260285-01-[UCl3] |
-3.54278 |
-3.54198 |
icsd-649037-01-[Ni3Ti] |
-3.53664 |
-3.53528 |
icsd-69199-01-[U3Si] |
-3.51902 |
-3.51883 |
icsd-609153-01-[AlPt3] |
-3.51902 |
-3.51883 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.51902 |
-3.51882 |
icsd-99787-10-[Fe3Pt] |
-3.51901 |
-3.51882 |
icsd-648572-01-[CuInPt2] |
-3.51901 |
-3.51882 |
icsd-611176-01-[Fe2P] |
-3.49621 |
-3.49632 |
icsd-643301-01-[Au3Cd] |
-3.48638 |
-3.48489 |
icsd-416747-01-[Al3Zr] |
-3.48637 |
-3.48489 |
icsd-640726-10-[CuSmP2] |
-3.48637 |
-3.48489 |
icsd-107998-10-[MoNi4] |
-3.48514 |
-3.48556 |
icsd-246555-10-[Co2Nd] |
-3.48143 |
-3.4805 |
icsd-42773-10-[IrGe4] |
-3.47968 |
-3.48088 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.46114 |
-3.46166 |
icsd-167735-10-[Ru2B3] |
-3.45235 |
-3.45236 |
icsd-105191-01-[Al3Ti] |
-3.45086 |
-3.45066 |
icsd-420250-01-[LiPd2Tl] |
-3.45086 |
-3.45066 |
icsd-409859-10-[La2Sb] |
-3.43826 |
-3.43794 |
icsd-648748-10-[Pd4Se] |
-3.43814 |
-3.43917 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.43185 |
-3.43169 |
icsd-58607-10-[Au2Ti] |
-3.43185 |
-3.43169 |
icsd-58471-01-[CuZr2] |
-3.43185 |
-3.43169 |
icsd-155842-10-[Co5Fe11] |
-3.4212 |
-3.41806 |
icsd-150584-10-[Fe13Ge3] |
-3.4108 |
-3.40866 |
icsd-105521-10-[Al5W] |
-3.40982 |
-3.40988 |
icsd-105726-01-[Pd5Ti3] |
-3.40686 |
-3.40627 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.40002 |
-3.40069 |
icsd-97006-10-[InMg2] |
-3.39861 |
-3.39824 |
icsd-629380-10-[Al3Os2] |
-3.39123 |
-3.39106 |
icsd-58745-01-[Fe6Ge6Mg] |
-3.3837 |
-3.37909 |
icsd-239-10-[Cu3Se2] |
-3.3799 |
-3.38065 |
icsd-106786-10-[Hg2Pt] |
-3.3731 |
-3.37091 |
icsd-30446-01-[Fe2B] |
-3.37307 |
-3.37042 |
icsd-103995-01-[Ga3Ti2] |
-3.36925 |
-3.36962 |
icsd-635642-01-[Hg5Mn2] |
-3.35914 |
-3.36081 |
icsd-16504-01-[CrSi2] |
-3.34329 |
-3.34347 |
icsd-106325-01-[BiIn] |
-3.33246 |
-3.33305 |
icsd-42428-01-[Fe3Pt] |
-3.33245 |
-3.33287 |
icsd-633467-01-[FeSe(tP2)] |
-3.33245 |
-3.33245 |
icsd-59508-01-[AuCu] |
-3.33245 |
-3.33245 |
icsd-108707-01-[HgMn] |
-3.33245 |
-3.33244 |
icsd-69557-10-[CdI2(hP9)] |
-3.32046 |
-3.32053 |
icsd-659829-01-[Al2Li3] |
-3.31637 |
-3.31582 |
icsd-639879-10-[In5In4] |
-3.31563 |
-3.31621 |
icsd-102712-01-[CoU] |
-3.31541 |
-3.31579 |
icsd-650527-01-[CsCl] |
-3.31523 |
-3.31496 |
icsd-161133-10-[Fe2Si(HT)] |
-3.30645 |
-3.30635 |
icsd-105948-01-[InNi2] |
-3.30645 |
-3.30635 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.29897 |
-3.29913 |
icsd-189695-01-[CuHg2Ti] |
-3.29897 |
-3.29913 |
icsd-73839-10-[Ni3S2] |
-3.29305 |
-3.29155 |
icsd-618295-01-[MoC1-x] |
-3.29243 |
-3.29405 |
icsd-55492-01-[BaPt] |
-3.28386 |
-3.2861 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-3.28371 |
-3.28695 |
icsd-5258-01-[FeSi2] |
-3.28286 |
-3.28272 |
icsd-629406-10-[Cu4Ti3] |
-3.2321 |
-3.23174 |
icsd-639227-01-[Si2U3] |
-3.21203 |
-3.21277 |
icsd-639879-01-[In5In4] |
-3.19787 |
-3.19795 |
icsd-655706-10-[Cu2Te(HT)] |
-3.17993 |
-3.17953 |
icsd-639037-01-[HgIn] |
-3.17392 |
-3.17418 |
icsd-659806-01-[GeTe(subcell)] |
-3.17392 |
-3.17418 |
icsd-52294-01-[GeTe(supercell)] |
-3.17392 |
-3.17418 |
icsd-611618-01-[TiAs] |
-3.16952 |
-3.16955 |
icsd-618702-01-[ScTe] |
-3.16952 |
-3.16955 |
icsd-639227-10-[Si2U3] |
-3.16493 |
-3.1643 |
icsd-626692-01-[Nickeline-NiAs] |
-3.16388 |
-3.16429 |
icsd-168897-01-[LaI] |
-3.16388 |
-3.16429 |
icsd-105636-01-[PbU] |
-3.16151 |
-3.16104 |
icsd-611457-01-[NbAs] |
-3.16151 |
-3.16104 |
icsd-100654-01-[BiSe] |
-3.15309 |
-3.15272 |
icsd-185626-10-[Al3Ni2] |
-3.1519 |
-3.15507 |
icsd-635208-10-[CoGa3] |
-3.15183 |
-3.15157 |
icsd-659856-01-[LiPt] |
-3.13491 |
-3.13493 |
icsd-644708-01-[WC] |
-3.13491 |
-3.13493 |
icsd-16606-10-[Nb3Te4] |
-3.13065 |
-3.13337 |
icsd-635060-01-[Fersilicite-FeSi] |
-3.12173 |
-3.12289 |
icsd-169457-01-[ZrH2] |
-3.12127 |
-3.12107 |
icsd-638227-01-[Fluorite-CaF2] |
-3.12126 |
-3.12108 |
icsd-248490-01-[Pt2Si] |
-3.12126 |
-3.12106 |
icsd-611176-10-[Fe2P] |
-3.10589 |
-3.10662 |
icsd-185626-01-[Al3Ni2] |
-3.09421 |
-3.09203 |
icsd-105948-10-[InNi2] |
-3.09085 |
-3.09056 |
icsd-161133-01-[Fe2Si(HT)] |
-3.09085 |
-3.09056 |
icsd-629380-01-[Al3Os2] |
-3.07779 |
-3.07802 |
icsd-239-01-[Cu3Se2] |
-3.07626 |
-3.07462 |
icsd-59586-10-[Pd5Th3] |
-3.06181 |
-3.06123 |
icsd-262070-01-[AlLi(hP8)] |
-3.05938 |
-3.05933 |
icsd-103995-10-[Ga3Ti2] |
-3.05923 |
-3.05826 |
icsd-248490-10-[Pt2Si] |
-3.04691 |
-3.04706 |
icsd-638227-10-[Fluorite-CaF2] |
-3.0469 |
-3.04601 |
icsd-169457-10-[ZrH2] |
-3.04689 |
-3.04717 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.04549 |
-3.04701 |
icsd-105726-10-[Pd5Ti3] |
-3.02056 |
-3.02016 |
icsd-629406-01-[Cu4Ti3] |
-3.01185 |
-3.0119 |
icsd-30446-10-[Fe2B] |
-3.00933 |
-3.00895 |
icsd-73839-01-[Ni3S2] |
-2.95639 |
-2.95864 |
icsd-409859-01-[La2Sb] |
-2.95386 |
-2.95393 |
icsd-106786-01-[Hg2Pt] |
-2.95318 |
-2.95422 |
icsd-639148-10-[NiHg4] |
-2.93249 |
-2.93043 |
icsd-108762-10-[Hg4Pt] |
-2.93249 |
-2.93043 |
icsd-424636-10-[MnGa4] |
-2.93249 |
-2.93043 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.92257 |
-2.92384 |
icsd-58471-10-[CuZr2] |
-2.92255 |
-2.92388 |
icsd-58607-01-[Au2Ti] |
-2.92255 |
-2.92388 |
icsd-42472-01-[CoO] |
-2.91954 |
-2.92083 |
icsd-181788-01-[NaCl] |
-2.91954 |
-2.92073 |
icsd-240119-01-[AlLi] |
-2.91303 |
-2.91194 |
icsd-103775-01-[NaTl] |
-2.91302 |
-2.91187 |
icsd-5258-10-[FeSi2] |
-2.85468 |
-2.85464 |
icsd-155842-01-[Co5Fe11] |
-2.80982 |
-2.80864 |
icsd-161109-01-[CoSn] |
-2.80967 |
-2.80948 |
icsd-16504-10-[CrSi2] |
-2.80602 |
-2.80596 |
icsd-659829-10-[Al2Li3] |
-2.75359 |
-2.75365 |
icsd-69557-01-[CdI2(hP9)] |
-2.74421 |
-2.74393 |
icsd-260285-10-[UCl3] |
-2.70338 |
-2.70347 |
icsd-104506-10-[Ni3Sn] |
-2.70337 |
-2.70345 |
icsd-649037-10-[Ni3Ti] |
-2.68988 |
-2.69126 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.68444 |
-2.68443 |
icsd-648572-10-[CuInPt2] |
-2.68444 |
-2.68443 |
icsd-609153-10-[AlPt3] |
-2.68444 |
-2.68442 |
icsd-69199-10-[U3Si] |
-2.68444 |
-2.68443 |
icsd-99787-01-[Fe3Pt] |
-2.68444 |
-2.68443 |
icsd-635642-10-[Hg5Mn2] |
-2.66628 |
-2.66575 |
icsd-635208-01-[CoGa3] |
-2.65256 |
-2.64745 |
icsd-640726-01-[CuSmP2] |
-2.60695 |
-2.6044 |
icsd-416747-10-[Al3Zr] |
-2.60695 |
-2.6044 |
icsd-643301-10-[Au3Cd] |
-2.60695 |
-2.6044 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.56543 |
-2.56559 |
icsd-105191-10-[Al3Ti] |
-2.5555 |
-2.55527 |
icsd-420250-10-[LiPd2Tl] |
-2.55549 |
-2.55527 |
icsd-42773-01-[IrGe4] |
-2.54496 |
-2.5471 |
icsd-107998-01-[MoNi4] |
-2.53172 |
-2.53212 |
icsd-189695-10-[CuHg2Ti] |
-2.50539 |
-2.50394 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.50539 |
-2.50394 |
icsd-648748-01-[Pd4Se] |
-2.49564 |
-2.49466 |
icsd-655706-01-[Cu2Te(HT)] |
-2.44782 |
-2.44789 |
icsd-167735-01-[Ru2B3] |
-2.40547 |
-2.40528 |
icsd-424636-01-[MnGa4] |
-2.39015 |
-2.39012 |
icsd-108762-01-[Hg4Pt] |
-2.39015 |
-2.39012 |
icsd-639148-01-[NiHg4] |
-2.39015 |
-2.39012 |
icsd-150584-01-[Fe13Ge3] |
-2.32456 |
-2.3233 |
icsd-105521-01-[Al5W] |
-2.243 |
-2.24351 |
icsd-97006-01-[InMg2] |
-2.22544 |
-2.22514 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.22227 |
-2.22222 |
icsd-246555-01-[Co2Nd] |
-2.13039 |
-2.13018 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.81465 |
-1.82024 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.104 |
7.279 |
7.279 |
7.279 |
90.0 |
90.0 |
90.0 |
DFT |
24.319 |
7.301 |
7.301 |
7.301 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.6 |
45.8 |
45.8 |
0.0 |
0.0 |
0.0 |
45.8 |
59.6 |
45.8 |
0.0 |
0.0 |
0.0 |
45.8 |
45.8 |
59.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.959 |
5.134 |
5.134 |
7.086 |
90.0 |
90.0 |
120.0 |
DFT |
26.793 |
5.135 |
5.135 |
7.039 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.5 |
34.5 |
16.5 |
0.0 |
0.0 |
0.0 |
34.5 |
72.5 |
16.5 |
0.0 |
0.0 |
0.0 |
16.5 |
16.5 |
58.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.042 |
3.608 |
3.608 |
4.621 |
90.0 |
90.0 |
120.0 |
DFT |
26.006 |
3.605 |
3.605 |
4.621 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.0 |
38.4 |
30.4 |
0.0 |
0.0 |
0.0 |
38.4 |
46.0 |
30.4 |
0.0 |
0.0 |
0.0 |
30.4 |
30.4 |
115.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.107 |
9.516 |
9.516 |
3.767 |
90.0 |
90.0 |
90.0 |
DFT |
34.339 |
9.594 |
9.594 |
3.731 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.4 |
28.7 |
26.9 |
0.0 |
0.0 |
6.1 |
28.7 |
40.4 |
26.9 |
0.0 |
0.0 |
-6.1 |
26.9 |
26.9 |
61.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
0.0 |
6.1 |
-6.1 |
0.0 |
0.0 |
0.0 |
14.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.11 |
4.275 |
4.275 |
9.243 |
90.0 |
90.0 |
90.0 |
DFT |
20.873 |
4.285 |
4.285 |
9.092 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.1 |
71.0 |
36.6 |
0.0 |
39110.8 |
0.0 |
71.0 |
81.1 |
36.6 |
0.0 |
56594.7 |
0.0 |
36.6 |
36.6 |
83.3 |
0.0 |
95189.2 |
0.0 |
0.0 |
0.0 |
0.0 |
-20.6 |
0.0 |
0.0 |
39110.8 |
56594.7 |
95189.2 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.104 |
3.64 |
3.64 |
3.64 |
90.0 |
90.0 |
90.0 |
DFT |
24.383 |
3.653 |
3.653 |
3.653 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.6 |
45.8 |
45.8 |
0.0 |
0.0 |
0.0 |
45.8 |
59.6 |
45.8 |
0.0 |
0.0 |
0.0 |
45.8 |
45.8 |
59.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.817 |
4.867 |
4.867 |
4.867 |
90.0 |
90.0 |
90.0 |
DFT |
28.82 |
4.867 |
4.867 |
4.867 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.8 |
14.0 |
14.0 |
0.0 |
0.0 |
0.0 |
14.0 |
65.8 |
14.0 |
0.0 |
0.0 |
0.0 |
14.0 |
14.0 |
65.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.793 |
4.721 |
4.721 |
7.751 |
90.0 |
90.0 |
90.0 |
DFT |
29.545 |
4.809 |
4.809 |
7.665 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.0 |
26.6 |
47.1 |
0.0 |
0.0 |
0.0 |
26.6 |
77.0 |
47.1 |
0.0 |
0.0 |
0.0 |
47.1 |
47.1 |
116.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.976 |
4.309 |
4.309 |
18.073 |
90.0 |
90.0 |
90.0 |
DFT |
20.757 |
4.314 |
4.314 |
17.842 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.1 |
55.2 |
34.2 |
0.0 |
0.0 |
0.0 |
55.2 |
87.1 |
34.2 |
0.0 |
0.0 |
0.0 |
34.2 |
34.2 |
85.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.676 |
5.9 |
5.9 |
5.9 |
90.0 |
90.0 |
90.0 |
DFT |
25.565 |
5.892 |
5.892 |
5.892 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.0 |
53.2 |
53.2 |
0.0 |
0.0 |
0.0 |
53.2 |
43.0 |
53.2 |
0.0 |
0.0 |
0.0 |
53.2 |
53.2 |
43.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-360052.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-360052.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-360052.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.946 |
7.761 |
7.761 |
4.473 |
90.0 |
90.0 |
90.0 |
DFT |
27.208 |
7.85 |
7.85 |
4.415 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.1 |
24.6 |
18.1 |
0.0 |
0.0 |
0.0 |
24.6 |
77.1 |
18.1 |
0.0 |
0.0 |
0.0 |
18.1 |
18.1 |
64.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.2 |
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 |
30.98 |
7.66 |
7.66 |
4.877 |
90.0 |
90.0 |
120.0 |
DFT |
28.687 |
7.011 |
7.011 |
5.391 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.2 |
27.6 |
33.5 |
0.0 |
0.0 |
0.0 |
27.6 |
31.2 |
33.5 |
0.0 |
0.0 |
0.0 |
33.5 |
33.5 |
80.0 |
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 |
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 |
24.383 |
4.074 |
16.708 |
6.467 |
94.37 |
90.0 |
90.0 |
DFT |
24.332 |
4.061 |
16.5 |
6.536 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
127.5 |
48.4 |
35.2 |
3.4 |
0.0 |
0.0 |
48.4 |
78.7 |
34.7 |
0.8 |
0.0 |
0.0 |
35.2 |
34.7 |
87.6 |
2.9 |
0.0 |
0.0 |
3.4 |
0.8 |
2.9 |
16.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.6 |
0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.5 |
38.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.101 |
4.905 |
4.905 |
6.26 |
90.0 |
90.0 |
90.0 |
DFT |
24.573 |
4.749 |
4.749 |
6.536 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.7 |
32.9 |
56.7 |
0.0 |
0.0 |
0.0 |
32.9 |
56.7 |
56.7 |
0.0 |
0.0 |
0.0 |
56.7 |
56.7 |
125.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
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 |
21.567 |
6.308 |
6.308 |
5.007 |
90.0 |
90.0 |
120.0 |
DFT |
21.656 |
6.296 |
6.296 |
5.046 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.8 |
34.9 |
39.8 |
0.0 |
0.0 |
0.0 |
34.9 |
51.8 |
39.8 |
0.0 |
0.0 |
0.0 |
39.8 |
39.8 |
76.6 |
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 |
8.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.041 |
6.256 |
6.256 |
9.933 |
90.0 |
90.0 |
120.0 |
DFT |
21.205 |
6.25 |
6.25 |
10.028 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.7 |
31.6 |
30.5 |
0.0 |
0.0 |
0.0 |
31.6 |
79.7 |
30.5 |
0.0 |
0.0 |
0.0 |
30.5 |
30.5 |
65.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.803 |
7.849 |
7.849 |
4.69 |
90.0 |
90.0 |
120.0 |
DFT |
28.456 |
7.98 |
7.98 |
4.644 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.4 |
43.0 |
37.3 |
0.0 |
0.0 |
0.0 |
43.0 |
83.4 |
37.3 |
0.0 |
0.0 |
0.0 |
37.3 |
37.3 |
96.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.7 |
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 |
21.022 |
7.495 |
7.495 |
3.742 |
90.0 |
90.0 |
90.0 |
DFT |
21.741 |
7.57 |
7.57 |
3.794 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.4 |
22.8 |
11.2 |
0.0 |
0.0 |
-8.6 |
22.8 |
71.4 |
11.2 |
0.0 |
0.0 |
8.6 |
11.2 |
11.2 |
37.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
0.0 |
-8.6 |
8.6 |
0.0 |
0.0 |
0.0 |
24.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.24 |
6.698 |
7.002 |
8.812 |
90.0 |
90.0 |
118.57 |
DFT |
31.497 |
6.649 |
6.649 |
9.873 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.0 |
33.0 |
25.3 |
0.0 |
0.0 |
0.0 |
33.0 |
58.8 |
26.9 |
0.0 |
0.0 |
0.0 |
25.3 |
26.9 |
89.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.145 |
4.327 |
6.059 |
8.874 |
90.0 |
90.0 |
110.92 |
DFT |
23.425 |
5.608 |
5.608 |
7.74 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.9 |
-95766.3 |
14.8 |
0.0 |
0.0 |
95821.8 |
-95766.3 |
-63924.4 |
-90631.6 |
-22579.5 |
0.0 |
32009.0 |
14.8 |
-90631.6 |
58.6 |
0.0 |
0.0 |
90657.0 |
0.0 |
-22579.5 |
0.0 |
90331.9 |
0.0 |
22578.2 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
-7.6 |
95821.8 |
32009.0 |
90657.0 |
22578.2 |
-7.6 |
42.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.034 |
7.064 |
7.064 |
7.064 |
90.0 |
90.0 |
90.0 |
DFT |
22.039 |
7.065 |
7.065 |
7.065 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.5 |
107.2 |
107.2 |
0.0 |
0.0 |
0.0 |
107.2 |
52.5 |
107.2 |
0.0 |
0.0 |
0.0 |
107.2 |
107.2 |
52.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-22.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-22.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-22.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.444 |
5.826 |
5.826 |
6.414 |
90.0 |
90.0 |
139.75 |
DFT |
22.763 |
5.098 |
5.098 |
6.068 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.9 |
29.1 |
24.0 |
0.0 |
0.0 |
3.4 |
29.1 |
81.8 |
22.0 |
0.0 |
0.0 |
-9.8 |
24.0 |
22.0 |
36.3 |
0.0 |
0.0 |
-0.9 |
0.0 |
0.0 |
0.0 |
23.3 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
10.2 |
0.0 |
3.4 |
-9.8 |
-0.9 |
0.0 |
0.0 |
32.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.63 |
4.354 |
4.354 |
4.354 |
90.0 |
90.0 |
90.0 |
DFT |
20.681 |
4.357 |
4.357 |
4.357 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
117.2 |
43.2 |
43.2 |
0.0 |
0.0 |
0.0 |
43.2 |
117.2 |
43.2 |
0.0 |
0.0 |
0.0 |
43.2 |
43.2 |
117.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.349 |
3.65 |
3.65 |
9.136 |
90.0 |
90.0 |
120.0 |
DFT |
26.266 |
3.647 |
3.647 |
9.123 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.8 |
36.0 |
30.8 |
0.0 |
0.0 |
0.0 |
36.0 |
47.8 |
30.8 |
0.0 |
0.0 |
0.0 |
30.8 |
30.8 |
115.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.771 |
4.899 |
4.899 |
9.923 |
90.0 |
90.0 |
90.0 |
DFT |
29.467 |
4.92 |
4.92 |
9.74 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-12.5 |
82.4 |
14.2 |
0.0 |
0.0 |
0.0 |
82.4 |
-12.5 |
14.2 |
0.0 |
0.0 |
0.0 |
14.2 |
14.2 |
35.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.724 |
8.53 |
8.53 |
3.536 |
90.0 |
90.0 |
90.0 |
DFT |
26.695 |
8.048 |
8.048 |
4.121 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.4 |
100.6 |
34.3 |
0.0 |
0.0 |
0.0 |
100.6 |
25.4 |
34.3 |
0.0 |
0.0 |
0.0 |
34.3 |
34.3 |
31.7 |
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 |
15.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.078 |
5.652 |
5.652 |
9.578 |
90.0 |
90.0 |
120.0 |
DFT |
22.024 |
5.606 |
5.606 |
9.712 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
67.1 |
20.0 |
31.0 |
0.0 |
0.0 |
0.0 |
20.0 |
67.1 |
31.0 |
0.0 |
0.0 |
0.0 |
31.0 |
31.0 |
98.6 |
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 |
23.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.389 |
5.644 |
5.644 |
8.937 |
90.0 |
90.0 |
120.0 |
DFT |
27.602 |
5.635 |
5.635 |
9.035 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.8 |
31.9 |
19.8 |
0.0 |
0.0 |
0.0 |
31.9 |
48.8 |
19.8 |
0.0 |
0.0 |
0.0 |
19.8 |
19.8 |
71.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-28090.6 |
210930.8 |
0.0 |
0.0 |
0.0 |
0.0 |
210930.8 |
-141128.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.15 |
7.383 |
7.383 |
7.383 |
90.0 |
90.0 |
90.0 |
DFT |
25.151 |
7.383 |
7.383 |
7.383 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.4 |
62.5 |
62.5 |
0.0 |
-55419.6 |
0.0 |
62.5 |
40.4 |
62.5 |
0.0 |
-114444.7 |
0.0 |
62.5 |
62.5 |
40.4 |
0.0 |
-55424.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-485918.0 |
0.0 |
0.0 |
-55419.6 |
-114444.7 |
-55424.3 |
0.0 |
-14158.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-485918.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.746 |
6.932 |
6.932 |
11.051 |
90.0 |
90.0 |
120.0 |
DFT |
28.692 |
6.915 |
6.915 |
11.087 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.3 |
13.8 |
19.3 |
0.0 |
0.0 |
0.0 |
13.8 |
65.3 |
19.3 |
0.0 |
0.0 |
0.0 |
19.3 |
19.3 |
76.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.379 |
4.895 |
4.895 |
19.616 |
90.0 |
90.0 |
90.0 |
DFT |
29.377 |
4.935 |
4.935 |
19.297 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.1 |
30.9 |
13.6 |
0.0 |
0.0 |
0.0 |
30.9 |
37.1 |
13.6 |
0.0 |
0.0 |
0.0 |
13.6 |
13.6 |
23.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.583 |
3.319 |
3.319 |
4.281 |
90.0 |
90.0 |
90.0 |
DFT |
23.537 |
3.318 |
3.318 |
4.276 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
88.9 |
11.1 |
27.9 |
0.0 |
0.0 |
0.0 |
11.1 |
88.9 |
27.9 |
0.0 |
0.0 |
0.0 |
27.9 |
27.9 |
100.8 |
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 |
25.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.664 |
7.8 |
7.8 |
7.8 |
90.0 |
90.0 |
90.0 |
DFT |
29.653 |
7.799 |
7.799 |
7.799 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.6 |
26.8 |
26.8 |
0.0 |
0.0 |
0.0 |
26.8 |
24.6 |
26.8 |
0.0 |
0.0 |
0.0 |
26.8 |
26.8 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.6 |