pair-60 (Na-Mg-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 |
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-97006-10-[InMg2] |
-1.39779 |
-1.39773 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.39422 |
-1.39632 |
icsd-167735-10-[Ru2B3] |
-1.37976 |
-1.37923 |
icsd-105521-10-[Al5W] |
-1.37375 |
-1.37346 |
icsd-150584-10-[Fe13Ge3] |
-1.35692 |
-1.35652 |
icsd-107998-10-[MoNi4] |
-1.34763 |
-1.34749 |
icsd-189695-01-[CuHg2Ti] |
-1.31981 |
-1.3199 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.31981 |
-1.3199 |
icsd-105191-01-[Al3Ti] |
-1.31979 |
-1.31973 |
icsd-420250-01-[LiPd2Tl] |
-1.31979 |
-1.31973 |
icsd-260285-01-[UCl3] |
-1.31924 |
-1.31909 |
icsd-104506-01-[Ni3Sn] |
-1.31923 |
-1.31924 |
icsd-649037-01-[Ni3Ti] |
-1.31218 |
-1.31145 |
icsd-640726-10-[CuSmP2] |
-1.30736 |
-1.30829 |
icsd-416747-01-[Al3Zr] |
-1.30736 |
-1.30829 |
icsd-643301-01-[Au3Cd] |
-1.30736 |
-1.30828 |
icsd-648572-01-[CuInPt2] |
-1.3062 |
-1.30637 |
icsd-99787-10-[Fe3Pt] |
-1.3062 |
-1.30637 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.3062 |
-1.30637 |
icsd-69199-01-[U3Si] |
-1.3062 |
-1.30614 |
icsd-609153-01-[AlPt3] |
-1.3062 |
-1.30625 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.29525 |
-1.29543 |
icsd-69557-10-[CdI2(hP9)] |
-1.29363 |
-1.29338 |
icsd-246555-10-[Co2Nd] |
-1.29257 |
-1.29271 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.29033 |
-1.29018 |
icsd-58607-10-[Au2Ti] |
-1.29032 |
-1.29017 |
icsd-58471-01-[CuZr2] |
-1.29019 |
-1.29016 |
icsd-155842-10-[Co5Fe11] |
-1.27554 |
-1.27555 |
icsd-611176-01-[Fe2P] |
-1.27483 |
-1.27665 |
icsd-105726-01-[Pd5Ti3] |
-1.26424 |
-1.26458 |
icsd-629406-10-[Cu4Ti3] |
-1.25692 |
-1.25681 |
icsd-659829-01-[Al2Li3] |
-1.25148 |
-1.25332 |
icsd-629380-10-[Al3Os2] |
-1.2485 |
-1.24893 |
icsd-42773-10-[IrGe4] |
-1.24628 |
-1.25032 |
icsd-103995-01-[Ga3Ti2] |
-1.2341 |
-1.234 |
icsd-161133-10-[Fe2Si(HT)] |
-1.23155 |
-1.23163 |
icsd-105948-01-[InNi2] |
-1.23155 |
-1.23163 |
icsd-16504-01-[CrSi2] |
-1.22672 |
-1.22664 |
icsd-409859-10-[La2Sb] |
-1.21086 |
-1.21083 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.2092 |
-1.20957 |
icsd-103775-01-[NaTl] |
-1.20795 |
-1.20781 |
icsd-240119-01-[AlLi] |
-1.20795 |
-1.20783 |
icsd-105636-01-[PbU] |
-1.20789 |
-1.20779 |
icsd-611457-01-[NbAs] |
-1.20789 |
-1.20778 |
icsd-100654-01-[BiSe] |
-1.20594 |
-1.20592 |
icsd-644708-01-[WC] |
-1.19811 |
-1.19815 |
icsd-659856-01-[LiPt] |
-1.1981 |
-1.19815 |
icsd-168897-01-[LaI] |
-1.19757 |
-1.19723 |
icsd-626692-01-[Nickeline-NiAs] |
-1.19757 |
-1.19723 |
icsd-659806-01-[GeTe(subcell)] |
-1.19736 |
-1.19734 |
icsd-639037-01-[HgIn] |
-1.19736 |
-1.19734 |
icsd-52294-01-[GeTe(supercell)] |
-1.19735 |
-1.19734 |
icsd-611618-01-[TiAs] |
-1.19729 |
-1.19724 |
icsd-618702-01-[ScTe] |
-1.19729 |
-1.19724 |
icsd-629406-01-[Cu4Ti3] |
-1.19529 |
-1.19518 |
icsd-639879-10-[In5In4] |
-1.19479 |
-1.19483 |
icsd-239-10-[Cu3Se2] |
-1.18707 |
-1.18724 |
icsd-633467-01-[FeSe(tP2)] |
-1.18632 |
-1.1861 |
icsd-59508-01-[AuCu] |
-1.18632 |
-1.1861 |
icsd-108707-01-[HgMn] |
-1.18631 |
-1.1861 |
icsd-106325-01-[BiIn] |
-1.1862 |
-1.18589 |
icsd-42428-01-[Fe3Pt] |
-1.1862 |
-1.18628 |
icsd-648748-10-[Pd4Se] |
-1.18593 |
-1.18598 |
icsd-639879-01-[In5In4] |
-1.18537 |
-1.18543 |
icsd-239-01-[Cu3Se2] |
-1.17958 |
-1.17894 |
icsd-16606-10-[Nb3Te4] |
-1.17541 |
-1.17902 |
icsd-59586-01-[Pd5Th3] |
-1.17236 |
-1.17272 |
icsd-659829-10-[Al2Li3] |
-1.17107 |
-1.17134 |
icsd-635642-01-[Hg5Mn2] |
-1.17025 |
-1.16662 |
icsd-618295-01-[MoC1-x] |
-1.16126 |
-1.16114 |
icsd-103995-10-[Ga3Ti2] |
-1.1586 |
-1.15843 |
icsd-102712-01-[CoU] |
-1.1575 |
-1.15845 |
icsd-5258-01-[FeSi2] |
-1.15722 |
-1.15715 |
icsd-650527-01-[CsCl] |
-1.15008 |
-1.14999 |
icsd-262070-01-[AlLi(hP8)] |
-1.14662 |
-1.1459 |
icsd-58607-01-[Au2Ti] |
-1.14561 |
-1.14551 |
icsd-58471-10-[CuZr2] |
-1.14561 |
-1.14551 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.14559 |
-1.14545 |
icsd-69557-01-[CdI2(hP9)] |
-1.14549 |
-1.14498 |
icsd-655706-10-[Cu2Te(HT)] |
-1.14117 |
-1.14123 |
icsd-629380-01-[Al3Os2] |
-1.13502 |
-1.13521 |
icsd-611176-10-[Fe2P] |
-1.13314 |
-1.1302 |
icsd-105726-10-[Pd5Ti3] |
-1.13033 |
-1.13067 |
icsd-59586-10-[Pd5Th3] |
-1.12731 |
-1.12784 |
icsd-30446-10-[Fe2B] |
-1.12576 |
-1.12598 |
icsd-639227-01-[Si2U3] |
-1.12396 |
-1.12365 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.12043 |
-1.11997 |
icsd-155842-01-[Co5Fe11] |
-1.12041 |
-1.11814 |
icsd-5258-10-[FeSi2] |
-1.11727 |
-1.11728 |
icsd-167735-01-[Ru2B3] |
-1.11471 |
-1.11497 |
icsd-105191-10-[Al3Ti] |
-1.11385 |
-1.11436 |
icsd-420250-10-[LiPd2Tl] |
-1.11385 |
-1.11436 |
icsd-104506-10-[Ni3Sn] |
-1.11365 |
-1.11342 |
icsd-260285-10-[UCl3] |
-1.11365 |
-1.11347 |
icsd-649037-10-[Ni3Ti] |
-1.11275 |
-1.11281 |
icsd-416747-10-[Al3Zr] |
-1.11217 |
-1.11247 |
icsd-640726-01-[CuSmP2] |
-1.11217 |
-1.11246 |
icsd-643301-10-[Au3Cd] |
-1.1121 |
-1.11236 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.11166 |
-1.11351 |
icsd-189695-10-[CuHg2Ti] |
-1.11166 |
-1.11351 |
icsd-609153-10-[AlPt3] |
-1.11058 |
-1.11059 |
icsd-648572-10-[CuInPt2] |
-1.11058 |
-1.11048 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.11058 |
-1.11048 |
icsd-99787-01-[Fe3Pt] |
-1.11058 |
-1.11048 |
icsd-69199-10-[U3Si] |
-1.11042 |
-1.11046 |
icsd-639227-10-[Si2U3] |
-1.10952 |
-1.10932 |
icsd-107998-01-[MoNi4] |
-1.10918 |
-1.10932 |
icsd-16504-10-[CrSi2] |
-1.1075 |
-1.10617 |
icsd-150584-01-[Fe13Ge3] |
-1.10723 |
-1.1059 |
icsd-635642-10-[Hg5Mn2] |
-1.10715 |
-1.11573 |
icsd-105521-01-[Al5W] |
-1.10408 |
-1.10426 |
icsd-30446-01-[Fe2B] |
-1.09979 |
-1.09945 |
icsd-161133-01-[Fe2Si(HT)] |
-1.09746 |
-1.09756 |
icsd-105948-10-[InNi2] |
-1.09746 |
-1.09756 |
icsd-97006-01-[InMg2] |
-1.09692 |
-1.09694 |
icsd-16606-01-[Nb3Te4] |
-1.09053 |
-1.08943 |
icsd-185626-01-[Al3Ni2] |
-1.08522 |
-1.08411 |
icsd-42773-01-[IrGe4] |
-1.06831 |
-1.06862 |
icsd-648748-01-[Pd4Se] |
-1.06255 |
-1.06289 |
icsd-635208-01-[CoGa3] |
-1.05863 |
-1.05838 |
icsd-635208-10-[CoGa3] |
-1.05537 |
-1.05563 |
icsd-655706-01-[Cu2Te(HT)] |
-1.05428 |
-1.05428 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.0535 |
-1.0536 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.04988 |
-1.04993 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.04928 |
-1.0495 |
icsd-409859-01-[La2Sb] |
-1.04903 |
-1.04933 |
icsd-73839-10-[Ni3S2] |
-1.04413 |
-1.044 |
icsd-106786-01-[Hg2Pt] |
-1.0409 |
-1.04089 |
icsd-246555-01-[Co2Nd] |
-1.03856 |
-1.03848 |
icsd-185626-10-[Al3Ni2] |
-1.02983 |
-1.02906 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.02833 |
-1.0294 |
icsd-55492-01-[BaPt] |
-1.01245 |
-1.01245 |
icsd-106786-10-[Hg2Pt] |
-0.96495 |
-0.96536 |
icsd-639148-01-[NiHg4] |
-0.96424 |
-0.9642 |
icsd-108762-01-[Hg4Pt] |
-0.96424 |
-0.9642 |
icsd-424636-01-[MnGa4] |
-0.96424 |
-0.9642 |
icsd-638227-01-[Fluorite-CaF2] |
-0.96351 |
-0.96347 |
icsd-248490-01-[Pt2Si] |
-0.9635 |
-0.96338 |
icsd-169457-01-[ZrH2] |
-0.96349 |
-0.96336 |
icsd-73839-01-[Ni3S2] |
-0.95345 |
-0.9528 |
icsd-169457-10-[ZrH2] |
-0.9514 |
-0.9514 |
icsd-248490-10-[Pt2Si] |
-0.95136 |
-0.95133 |
icsd-638227-10-[Fluorite-CaF2] |
-0.95136 |
-0.95114 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-0.93276 |
-0.93284 |
icsd-161109-01-[CoSn] |
-0.92569 |
-0.92592 |
icsd-181788-01-[NaCl] |
-0.92497 |
-0.92505 |
icsd-42472-01-[CoO] |
-0.92495 |
-0.92475 |
icsd-639148-10-[NiHg4] |
-0.90781 |
-0.9079 |
icsd-108762-10-[Hg4Pt] |
-0.90781 |
-0.9079 |
icsd-424636-10-[MnGa4] |
-0.90781 |
-0.9079 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.623 |
7.708 |
7.708 |
7.708 |
90.0 |
90.0 |
90.0 |
DFT |
29.09 |
7.75 |
7.75 |
7.75 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.4 |
17.2 |
17.2 |
0.0 |
0.0 |
0.0 |
17.2 |
16.4 |
17.2 |
0.0 |
0.0 |
0.0 |
17.2 |
17.2 |
16.4 |
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 |
11.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.691 |
5.685 |
5.685 |
6.794 |
90.0 |
90.0 |
120.0 |
DFT |
31.749 |
5.688 |
5.688 |
6.799 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.4 |
10.9 |
3.3 |
0.0 |
0.0 |
0.0 |
10.9 |
26.4 |
3.3 |
0.0 |
0.0 |
0.0 |
3.3 |
3.3 |
28.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.3 |
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 |
27.841 |
3.337 |
3.337 |
5.776 |
90.0 |
90.0 |
120.0 |
DFT |
27.699 |
3.333 |
3.333 |
5.76 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.3 |
15.7 |
4.4 |
0.0 |
0.0 |
0.0 |
15.7 |
21.3 |
4.4 |
0.0 |
0.0 |
0.0 |
4.4 |
4.4 |
41.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.932 |
7.938 |
7.938 |
5.226 |
90.0 |
90.0 |
90.0 |
DFT |
33.092 |
8.086 |
8.086 |
5.062 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
10.6 |
2.1 |
3.1 |
0.0 |
0.0 |
-4.1 |
2.1 |
10.6 |
3.1 |
0.0 |
0.0 |
4.1 |
3.1 |
3.1 |
5.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
0.0 |
-4.1 |
4.1 |
0.0 |
0.0 |
0.0 |
7.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.896 |
5.203 |
5.203 |
7.358 |
90.0 |
90.0 |
90.0 |
DFT |
24.89 |
5.185 |
5.185 |
7.407 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.0 |
-2.0 |
24.9 |
0.0 |
0.0 |
0.0 |
-2.0 |
56.0 |
24.9 |
0.0 |
0.0 |
0.0 |
24.9 |
24.9 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.873 |
3.82 |
3.82 |
3.82 |
90.0 |
90.0 |
90.0 |
DFT |
28.597 |
3.853 |
3.853 |
3.853 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
12.7 |
10.0 |
10.0 |
0.0 |
0.0 |
0.0 |
10.0 |
12.7 |
10.0 |
0.0 |
0.0 |
0.0 |
10.0 |
10.0 |
12.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.242 |
5.052 |
5.052 |
5.052 |
90.0 |
90.0 |
90.0 |
DFT |
32.289 |
5.055 |
5.055 |
5.055 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.6 |
10.0 |
10.0 |
0.0 |
0.0 |
0.0 |
10.0 |
16.6 |
10.0 |
0.0 |
0.0 |
0.0 |
10.0 |
10.0 |
16.6 |
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 |
8.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.36 |
5.691 |
3.364 |
9.829 |
90.0 |
90.0 |
90.0 |
DFT |
33.616 |
4.738 |
4.738 |
8.984 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.8 |
3.3 |
12.5 |
0.0 |
0.0 |
0.0 |
3.3 |
23.4 |
6.4 |
0.0 |
0.0 |
0.0 |
12.5 |
6.4 |
31.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-1306.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.053 |
4.654 |
4.654 |
18.507 |
90.0 |
90.0 |
90.0 |
DFT |
25.235 |
4.665 |
4.665 |
18.555 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.0 |
22.0 |
25.1 |
0.0 |
0.0 |
0.0 |
22.0 |
31.0 |
25.1 |
0.0 |
0.0 |
0.0 |
25.1 |
25.1 |
33.9 |
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 |
23.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.6 |
6.187 |
6.187 |
6.187 |
90.0 |
90.0 |
90.0 |
DFT |
29.223 |
6.16 |
6.16 |
6.16 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-12.7 |
31.0 |
31.0 |
0.0 |
0.0 |
0.0 |
31.0 |
-12.7 |
31.0 |
0.0 |
0.0 |
0.0 |
31.0 |
31.0 |
-12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-158.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-158.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-158.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.338 |
9.481 |
9.481 |
3.486 |
90.0 |
90.0 |
90.0 |
DFT |
31.647 |
9.481 |
9.481 |
3.521 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.6 |
17.8 |
12.5 |
0.0 |
0.0 |
0.0 |
17.8 |
20.6 |
12.5 |
0.0 |
0.0 |
0.0 |
12.5 |
12.5 |
22.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.729 |
7.114 |
7.114 |
5.792 |
90.0 |
90.0 |
120.0 |
DFT |
32.442 |
7.17 |
7.17 |
5.83 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.5 |
7.8 |
4.7 |
0.0 |
0.0 |
0.0 |
7.8 |
15.5 |
4.7 |
0.0 |
0.0 |
0.0 |
4.7 |
4.7 |
25.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
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 |
26.133 |
3.213 |
15.899 |
9.21 |
90.0 |
90.0 |
90.0 |
DFT |
26.114 |
3.2 |
15.856 |
9.264 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.0 |
10.6 |
12.1 |
0.0 |
0.0 |
0.0 |
10.6 |
45.8 |
20.9 |
0.0 |
0.0 |
0.0 |
12.1 |
20.9 |
47.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.1 |
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 |
2.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.004 |
4.549 |
4.549 |
8.408 |
90.0 |
90.0 |
90.0 |
DFT |
29.111 |
4.562 |
4.562 |
8.393 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.9 |
24.8 |
12.6 |
0.0 |
0.0 |
0.0 |
24.8 |
23.9 |
12.6 |
0.0 |
0.0 |
0.0 |
12.6 |
12.6 |
25.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.265 |
6.637 |
6.637 |
5.298 |
90.0 |
90.0 |
120.0 |
DFT |
25.311 |
6.646 |
6.646 |
5.294 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.4 |
21.6 |
16.2 |
0.0 |
0.0 |
0.0 |
21.6 |
45.4 |
16.2 |
0.0 |
0.0 |
0.0 |
16.2 |
16.2 |
55.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.333 |
6.611 |
6.611 |
10.71 |
90.0 |
90.0 |
120.0 |
DFT |
25.279 |
6.615 |
6.615 |
10.672 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.5 |
21.0 |
14.4 |
0.0 |
0.0 |
0.0 |
21.0 |
45.5 |
14.4 |
0.0 |
0.0 |
0.0 |
14.4 |
14.4 |
53.8 |
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 |
12.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.257 |
9.813 |
9.813 |
3.374 |
90.0 |
90.0 |
120.0 |
DFT |
31.007 |
9.804 |
9.804 |
3.352 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.8 |
11.7 |
5.4 |
0.0 |
0.0 |
0.0 |
11.7 |
29.8 |
5.4 |
0.0 |
0.0 |
0.0 |
5.4 |
5.4 |
24.2 |
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 |
9.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.662 |
7.234 |
7.234 |
4.713 |
90.0 |
90.0 |
90.0 |
DFT |
24.719 |
7.215 |
7.215 |
4.748 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.6 |
21.1 |
26.3 |
0.0 |
0.0 |
-11.6 |
21.1 |
44.6 |
26.3 |
0.0 |
0.0 |
11.6 |
26.3 |
26.3 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.1 |
0.0 |
-11.6 |
11.6 |
0.0 |
0.0 |
0.0 |
16.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.479 |
6.562 |
6.562 |
9.808 |
90.0 |
90.0 |
120.0 |
DFT |
30.487 |
6.563 |
6.563 |
9.808 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.9 |
7.2 |
7.7 |
0.0 |
0.0 |
0.1 |
7.2 |
13.6 |
7.0 |
0.0 |
0.0 |
0.0 |
7.7 |
7.0 |
20.4 |
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 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.508 |
5.739 |
5.739 |
8.363 |
90.0 |
90.0 |
120.0 |
DFT |
26.486 |
5.718 |
5.718 |
8.419 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.0 |
14.5 |
7.0 |
0.0 |
0.0 |
0.0 |
14.5 |
40.0 |
7.0 |
0.0 |
0.0 |
0.0 |
7.0 |
7.0 |
57.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.896 |
7.358 |
7.358 |
7.358 |
90.0 |
90.0 |
90.0 |
DFT |
24.93 |
7.361 |
7.361 |
7.361 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.2 |
24.9 |
24.9 |
0.0 |
0.0 |
0.0 |
24.9 |
29.2 |
24.9 |
0.0 |
0.0 |
0.0 |
24.9 |
24.9 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.144 |
5.322 |
5.322 |
6.394 |
90.0 |
90.0 |
120.0 |
DFT |
26.015 |
5.32 |
5.32 |
6.369 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.0 |
16.8 |
0.6 |
0.0 |
0.0 |
0.0 |
16.8 |
41.0 |
0.6 |
0.0 |
0.0 |
0.0 |
0.6 |
0.6 |
53.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
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 |
25.309 |
4.661 |
4.661 |
4.661 |
90.0 |
90.0 |
90.0 |
DFT |
25.372 |
4.665 |
4.665 |
4.665 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.4 |
21.9 |
21.9 |
0.0 |
0.0 |
0.0 |
21.9 |
34.4 |
21.9 |
0.0 |
0.0 |
0.0 |
21.9 |
21.9 |
34.4 |
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 |
27.702 |
3.334 |
3.334 |
11.51 |
90.0 |
90.0 |
120.0 |
DFT |
27.711 |
3.331 |
3.331 |
11.535 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.7 |
16.5 |
5.1 |
0.0 |
0.0 |
0.0 |
16.5 |
26.6 |
5.1 |
0.0 |
0.0 |
0.0 |
5.1 |
5.1 |
37.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.107 |
5.175 |
5.175 |
9.591 |
90.0 |
90.0 |
90.0 |
DFT |
32.14 |
5.105 |
5.105 |
9.866 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
9.6 |
4.1 |
5.8 |
0.0 |
0.0 |
0.0 |
4.1 |
9.6 |
5.8 |
0.0 |
0.0 |
0.0 |
5.8 |
5.8 |
9.3 |
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 |
7.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.43 |
7.651 |
12.198 |
3.264 |
82.31 |
102.32 |
66.34 |
DFT |
27.942 |
9.101 |
9.101 |
3.373 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.3 |
16.4 |
16.1 |
2.3 |
-4.7 |
2.9 |
16.4 |
35.2 |
9.9 |
-5.8 |
1.1 |
-2.1 |
16.1 |
9.9 |
42.9 |
4.7 |
2.9 |
-4.0 |
2.3 |
-5.8 |
4.7 |
6.2 |
-2.8 |
1.7 |
-4.7 |
1.1 |
2.9 |
-2.8 |
12.9 |
0.5 |
2.9 |
-2.1 |
-4.0 |
1.7 |
0.5 |
14.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.604 |
6.166 |
6.166 |
10.059 |
90.0 |
90.0 |
120.0 |
DFT |
27.759 |
6.168 |
6.168 |
10.109 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.6 |
16.3 |
15.7 |
0.0 |
0.0 |
0.0 |
16.3 |
43.6 |
15.7 |
0.0 |
0.0 |
0.0 |
15.7 |
15.7 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
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 |
31.182 |
6.062 |
6.062 |
8.818 |
90.0 |
90.0 |
120.0 |
DFT |
31.226 |
6.055 |
6.055 |
8.851 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.8 |
9.7 |
4.5 |
0.0 |
0.0 |
0.0 |
9.7 |
23.8 |
4.5 |
0.0 |
0.0 |
0.0 |
4.5 |
4.5 |
27.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.785 |
7.632 |
7.632 |
7.632 |
90.0 |
90.0 |
90.0 |
DFT |
27.878 |
7.641 |
7.641 |
7.641 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
19.9 |
14.5 |
14.5 |
0.0 |
0.0 |
0.0 |
14.5 |
19.9 |
14.5 |
0.0 |
0.0 |
0.0 |
14.5 |
14.5 |
19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.087 |
7.129 |
7.129 |
11.665 |
90.0 |
90.0 |
120.0 |
DFT |
32.358 |
7.165 |
7.165 |
11.646 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.0 |
7.4 |
3.0 |
0.0 |
0.0 |
0.0 |
7.4 |
17.1 |
3.0 |
0.0 |
0.0 |
0.0 |
3.0 |
3.0 |
22.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.018 |
5.045 |
5.045 |
20.125 |
90.0 |
90.0 |
90.0 |
DFT |
32.243 |
5.019 |
5.019 |
20.478 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
12.3 |
8.0 |
8.7 |
0.0 |
0.0 |
0.0 |
8.0 |
12.3 |
8.7 |
0.0 |
0.0 |
0.0 |
8.7 |
8.7 |
12.9 |
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 |
9.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.377 |
3.282 |
3.282 |
5.27 |
90.0 |
90.0 |
90.0 |
DFT |
28.374 |
3.29 |
3.29 |
5.244 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.7 |
5.6 |
15.5 |
0.0 |
0.0 |
0.0 |
5.6 |
37.7 |
15.5 |
0.0 |
0.0 |
0.0 |
15.5 |
15.5 |
32.3 |
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 |
-0.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.946 |
7.996 |
7.996 |
7.996 |
90.0 |
90.0 |
90.0 |
DFT |
32.151 |
8.013 |
8.013 |
8.013 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.1 |
14.4 |
14.4 |
0.0 |
0.0 |
0.0 |
14.4 |
18.1 |
14.4 |
0.0 |
0.0 |
0.0 |
14.4 |
14.4 |
18.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |