gtinv-416 (Mg-Al-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Mg |
0.6667 |
-0.0128 |
icsd-625334-01-[Laves(2H)-MgZn2] |
1.0 |
0.0 |
Al |
The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.
Equation of state for each structure
Prototype structure energy
Phonon density of states
Prototype structure energy, Lattice constants, Elastic constants
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-58745-01-[Fe6Ge6Mg] |
-3.20104 |
-3.20116 |
icsd-97006-10-[InMg2] |
-3.13604 |
-3.13621 |
icsd-105521-10-[Al5W] |
-3.08679 |
-3.08698 |
icsd-107998-10-[MoNi4] |
-3.03056 |
-3.03059 |
icsd-150584-10-[Fe13Ge3] |
-2.97652 |
-2.97504 |
icsd-609153-01-[AlPt3] |
-2.94784 |
-2.94833 |
icsd-69199-01-[U3Si] |
-2.94784 |
-2.94825 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.94784 |
-2.9482 |
icsd-99787-10-[Fe3Pt] |
-2.94784 |
-2.9482 |
icsd-648572-01-[CuInPt2] |
-2.94784 |
-2.9482 |
icsd-640726-10-[CuSmP2] |
-2.94332 |
-2.94341 |
icsd-416747-01-[Al3Zr] |
-2.94332 |
-2.94341 |
icsd-643301-01-[Au3Cd] |
-2.94332 |
-2.94341 |
icsd-420250-01-[LiPd2Tl] |
-2.94187 |
-2.9425 |
icsd-105191-01-[Al3Ti] |
-2.94187 |
-2.9425 |
icsd-649037-01-[Ni3Ti] |
-2.93633 |
-2.93741 |
icsd-104506-01-[Ni3Sn] |
-2.92642 |
-2.92648 |
icsd-260285-01-[UCl3] |
-2.92641 |
-2.92645 |
icsd-42773-10-[IrGe4] |
-2.91795 |
-2.91987 |
icsd-648748-10-[Pd4Se] |
-2.85831 |
-2.85867 |
icsd-189695-01-[CuHg2Ti] |
-2.85363 |
-2.85343 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.85363 |
-2.85343 |
icsd-167735-10-[Ru2B3] |
-2.84467 |
-2.84361 |
icsd-155842-10-[Co5Fe11] |
-2.82255 |
-2.82299 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.79979 |
-2.79996 |
icsd-246555-10-[Co2Nd] |
-2.79588 |
-2.79558 |
icsd-58471-01-[CuZr2] |
-2.77398 |
-2.77415 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.77398 |
-2.77415 |
icsd-58607-10-[Au2Ti] |
-2.77398 |
-2.77415 |
icsd-635642-01-[Hg5Mn2] |
-2.76567 |
-2.76538 |
icsd-69557-10-[CdI2(hP9)] |
-2.75708 |
-2.75664 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.74318 |
-2.74303 |
icsd-611176-01-[Fe2P] |
-2.74217 |
-2.7434 |
icsd-16504-01-[CrSi2] |
-2.72788 |
-2.72729 |
icsd-409859-10-[La2Sb] |
-2.71754 |
-2.71687 |
icsd-105726-01-[Pd5Ti3] |
-2.69751 |
-2.69773 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.67172 |
-2.67164 |
icsd-5258-01-[FeSi2] |
-2.6629 |
-2.66281 |
icsd-103995-01-[Ga3Ti2] |
-2.65348 |
-2.65285 |
icsd-629380-10-[Al3Os2] |
-2.65166 |
-2.65223 |
icsd-105948-01-[InNi2] |
-2.64664 |
-2.64674 |
icsd-161133-10-[Fe2Si(HT)] |
-2.64664 |
-2.64674 |
icsd-59586-01-[Pd5Th3] |
-2.62085 |
-2.62186 |
icsd-629406-10-[Cu4Ti3] |
-2.58366 |
-2.58337 |
icsd-659829-01-[Al2Li3] |
-2.57907 |
-2.57941 |
icsd-635208-10-[CoGa3] |
-2.53305 |
-2.5327 |
icsd-30446-01-[Fe2B] |
-2.52211 |
-2.52229 |
icsd-639148-10-[NiHg4] |
-2.51629 |
-2.51571 |
icsd-108762-10-[Hg4Pt] |
-2.51629 |
-2.51571 |
icsd-424636-10-[MnGa4] |
-2.51629 |
-2.51571 |
icsd-639879-10-[In5In4] |
-2.50346 |
-2.50231 |
icsd-655706-10-[Cu2Te(HT)] |
-2.4979 |
-2.49794 |
icsd-239-10-[Cu3Se2] |
-2.49418 |
-2.4942 |
icsd-108707-01-[HgMn] |
-2.46976 |
-2.46948 |
icsd-59508-01-[AuCu] |
-2.46976 |
-2.46948 |
icsd-633467-01-[FeSe(tP2)] |
-2.46976 |
-2.46948 |
icsd-42428-01-[Fe3Pt] |
-2.46976 |
-2.46974 |
icsd-106325-01-[BiIn] |
-2.46976 |
-2.4698 |
icsd-105636-01-[PbU] |
-2.45304 |
-2.45291 |
icsd-611457-01-[NbAs] |
-2.45304 |
-2.45291 |
icsd-659806-01-[GeTe(subcell)] |
-2.43628 |
-2.43697 |
icsd-639037-01-[HgIn] |
-2.43628 |
-2.43697 |
icsd-52294-01-[GeTe(supercell)] |
-2.43628 |
-2.43697 |
icsd-100654-01-[BiSe] |
-2.43514 |
-2.43531 |
icsd-618702-01-[ScTe] |
-2.43269 |
-2.43264 |
icsd-611618-01-[TiAs] |
-2.43269 |
-2.43264 |
icsd-185626-10-[Al3Ni2] |
-2.43226 |
-2.43241 |
icsd-106786-10-[Hg2Pt] |
-2.43208 |
-2.4318 |
icsd-169457-10-[ZrH2] |
-2.43102 |
-2.43106 |
icsd-638227-10-[Fluorite-CaF2] |
-2.43096 |
-2.43073 |
icsd-248490-10-[Pt2Si] |
-2.43096 |
-2.43102 |
icsd-168897-01-[LaI] |
-2.42981 |
-2.43071 |
icsd-626692-01-[Nickeline-NiAs] |
-2.42981 |
-2.43071 |
icsd-102712-01-[CoU] |
-2.42683 |
-2.42638 |
icsd-644708-01-[WC] |
-2.42317 |
-2.42344 |
icsd-659856-01-[LiPt] |
-2.42317 |
-2.42345 |
icsd-650527-01-[CsCl] |
-2.40402 |
-2.40463 |
icsd-618295-01-[MoC1-x] |
-2.39012 |
-2.39008 |
icsd-16606-01-[Nb3Te4] |
-2.38812 |
-2.38925 |
icsd-240119-01-[AlLi] |
-2.38324 |
-2.38302 |
icsd-103775-01-[NaTl] |
-2.3832 |
-2.38309 |
icsd-639227-10-[Si2U3] |
-2.37824 |
-2.37824 |
icsd-262070-01-[AlLi(hP8)] |
-2.3683 |
-2.36859 |
icsd-73839-10-[Ni3S2] |
-2.36655 |
-2.36561 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.36603 |
-2.36588 |
icsd-629406-01-[Cu4Ti3] |
-2.31182 |
-2.31055 |
icsd-16606-10-[Nb3Te4] |
-2.30504 |
-2.30408 |
icsd-639879-01-[In5In4] |
-2.28261 |
-2.28212 |
icsd-55492-01-[BaPt] |
-2.27643 |
-2.27674 |
icsd-103995-10-[Ga3Ti2] |
-2.27026 |
-2.27014 |
icsd-105726-10-[Pd5Ti3] |
-2.21987 |
-2.22036 |
icsd-629380-01-[Al3Os2] |
-2.21338 |
-2.21339 |
icsd-639227-01-[Si2U3] |
-2.20952 |
-2.20955 |
icsd-659829-10-[Al2Li3] |
-2.19906 |
-2.1986 |
icsd-59586-10-[Pd5Th3] |
-2.16801 |
-2.16841 |
icsd-611176-10-[Fe2P] |
-2.14667 |
-2.14565 |
icsd-161109-01-[CoSn] |
-2.14474 |
-2.1444 |
icsd-185626-01-[Al3Ni2] |
-2.14347 |
-2.14235 |
icsd-58471-10-[CuZr2] |
-2.13784 |
-2.13746 |
icsd-58607-01-[Au2Ti] |
-2.13781 |
-2.13745 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.1378 |
-2.13744 |
icsd-239-01-[Cu3Se2] |
-2.13225 |
-2.13223 |
icsd-30446-10-[Fe2B] |
-2.12461 |
-2.12467 |
icsd-69557-01-[CdI2(hP9)] |
-2.11636 |
-2.11671 |
icsd-105948-10-[InNi2] |
-2.09796 |
-2.09826 |
icsd-161133-01-[Fe2Si(HT)] |
-2.09796 |
-2.09826 |
icsd-16504-10-[CrSi2] |
-2.09439 |
-2.09442 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.06014 |
-2.06126 |
icsd-155842-01-[Co5Fe11] |
-2.04775 |
-2.05029 |
icsd-409859-01-[La2Sb] |
-2.04662 |
-2.0463 |
icsd-5258-10-[FeSi2] |
-2.04389 |
-2.04269 |
icsd-42472-01-[CoO] |
-2.02883 |
-2.02893 |
icsd-181788-01-[NaCl] |
-2.02882 |
-2.02883 |
icsd-248490-01-[Pt2Si] |
-2.01184 |
-2.0119 |
icsd-638227-01-[Fluorite-CaF2] |
-2.01184 |
-2.01187 |
icsd-169457-01-[ZrH2] |
-2.01181 |
-2.01187 |
icsd-106786-01-[Hg2Pt] |
-1.98489 |
-1.9869 |
icsd-649037-10-[Ni3Ti] |
-1.98332 |
-1.97987 |
icsd-260285-10-[UCl3] |
-1.98285 |
-1.98251 |
icsd-104506-10-[Ni3Sn] |
-1.98279 |
-1.98245 |
icsd-69199-10-[U3Si] |
-1.98135 |
-1.98183 |
icsd-609153-10-[AlPt3] |
-1.98135 |
-1.98185 |
icsd-648572-10-[CuInPt2] |
-1.98135 |
-1.98155 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.98135 |
-1.98155 |
icsd-99787-01-[Fe3Pt] |
-1.98134 |
-1.98153 |
icsd-643301-10-[Au3Cd] |
-1.98114 |
-1.98057 |
icsd-416747-10-[Al3Zr] |
-1.98114 |
-1.98057 |
icsd-640726-01-[CuSmP2] |
-1.98114 |
-1.98057 |
icsd-420250-10-[LiPd2Tl] |
-1.97416 |
-1.97418 |
icsd-105191-10-[Al3Ti] |
-1.97416 |
-1.97418 |
icsd-635642-10-[Hg5Mn2] |
-1.95899 |
-1.95502 |
icsd-73839-01-[Ni3S2] |
-1.95334 |
-1.95252 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.9434 |
-1.94346 |
icsd-189695-10-[CuHg2Ti] |
-1.9434 |
-1.94346 |
icsd-246555-01-[Co2Nd] |
-1.91528 |
-1.91518 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.9076 |
-1.90759 |
icsd-655706-01-[Cu2Te(HT)] |
-1.88645 |
-1.88718 |
icsd-107998-01-[MoNi4] |
-1.87511 |
-1.87557 |
icsd-167735-01-[Ru2B3] |
-1.86554 |
-1.86544 |
icsd-635208-01-[CoGa3] |
-1.84092 |
-1.84006 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.8367 |
-1.8367 |
icsd-150584-01-[Fe13Ge3] |
-1.8205 |
-1.82089 |
icsd-105521-01-[Al5W] |
-1.80705 |
-1.80731 |
icsd-42773-01-[IrGe4] |
-1.79022 |
-1.787 |
icsd-648748-01-[Pd4Se] |
-1.78281 |
-1.78403 |
icsd-97006-01-[InMg2] |
-1.70433 |
-1.70408 |
icsd-639148-01-[NiHg4] |
-1.59204 |
-1.59188 |
icsd-108762-01-[Hg4Pt] |
-1.59204 |
-1.59188 |
icsd-424636-01-[MnGa4] |
-1.59204 |
-1.59188 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.50342 |
-1.50263 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.668 |
6.802 |
6.802 |
6.802 |
90.0 |
90.0 |
90.0 |
DFT |
19.583 |
6.792 |
6.792 |
6.792 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
57.6 |
57.6 |
0.0 |
0.0 |
0.0 |
57.6 |
53.1 |
57.6 |
0.0 |
0.0 |
0.0 |
57.6 |
57.6 |
53.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.777 |
4.875 |
4.875 |
6.058 |
90.0 |
90.0 |
120.0 |
DFT |
20.787 |
4.879 |
4.879 |
6.05 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.1 |
41.6 |
15.8 |
0.0 |
0.0 |
0.0 |
41.6 |
58.1 |
15.8 |
0.0 |
0.0 |
0.0 |
15.8 |
15.8 |
77.7 |
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 |
6.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.421 |
3.033 |
3.033 |
4.875 |
90.0 |
90.0 |
120.0 |
DFT |
19.434 |
3.034 |
3.034 |
4.874 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.4 |
33.9 |
38.6 |
0.0 |
0.0 |
0.0 |
33.9 |
81.4 |
38.6 |
0.0 |
0.0 |
0.0 |
38.6 |
38.6 |
100.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.446 |
6.971 |
6.971 |
4.413 |
90.0 |
90.0 |
90.0 |
DFT |
21.431 |
6.959 |
6.959 |
4.425 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.2 |
28.7 |
32.3 |
0.0 |
0.0 |
-5.8 |
28.7 |
63.2 |
32.3 |
0.0 |
0.0 |
5.8 |
32.3 |
32.3 |
57.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
0.0 |
-5.8 |
5.8 |
0.0 |
0.0 |
0.0 |
19.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.852 |
4.139 |
4.139 |
8.336 |
90.0 |
90.0 |
90.0 |
DFT |
17.841 |
4.129 |
4.129 |
8.374 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.7 |
50.6 |
43.7 |
0.0 |
0.0 |
0.0 |
50.6 |
97.7 |
43.7 |
0.0 |
0.0 |
0.0 |
43.7 |
43.7 |
86.3 |
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 |
35.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.525 |
3.393 |
3.393 |
3.393 |
90.0 |
90.0 |
90.0 |
DFT |
19.412 |
3.386 |
3.386 |
3.386 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.3 |
67.3 |
67.3 |
0.0 |
0.0 |
0.0 |
67.3 |
49.3 |
67.3 |
0.0 |
0.0 |
0.0 |
67.3 |
67.3 |
49.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.954 |
4.376 |
4.376 |
4.376 |
90.0 |
90.0 |
90.0 |
DFT |
20.936 |
4.375 |
4.375 |
4.375 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.0 |
32.8 |
32.8 |
0.0 |
0.0 |
0.0 |
32.8 |
65.0 |
32.8 |
0.0 |
0.0 |
0.0 |
32.8 |
32.8 |
65.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.944 |
4.226 |
4.226 |
7.373 |
90.0 |
90.0 |
90.0 |
DFT |
22.021 |
4.2 |
4.2 |
7.488 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.7 |
49.7 |
34.8 |
0.0 |
0.0 |
0.0 |
49.7 |
52.7 |
34.8 |
0.0 |
0.0 |
0.0 |
34.8 |
34.8 |
81.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.806 |
4.141 |
4.141 |
16.614 |
90.0 |
90.0 |
90.0 |
DFT |
17.798 |
4.125 |
4.125 |
16.734 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.9 |
50.9 |
46.1 |
0.0 |
0.0 |
0.0 |
50.9 |
101.9 |
46.1 |
0.0 |
0.0 |
0.0 |
46.1 |
46.1 |
93.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.6 |
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 |
20.186 |
5.446 |
5.446 |
5.446 |
90.0 |
90.0 |
90.0 |
DFT |
20.147 |
5.442 |
5.442 |
5.442 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
14.6 |
55.9 |
56.0 |
0.0 |
0.0 |
0.0 |
55.9 |
14.6 |
56.0 |
0.0 |
0.0 |
0.0 |
56.0 |
56.0 |
14.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.965 |
8.139 |
8.139 |
3.165 |
90.0 |
90.0 |
90.0 |
DFT |
20.922 |
8.098 |
8.098 |
3.19 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.3 |
53.2 |
36.7 |
0.0 |
0.0 |
0.0 |
53.2 |
41.3 |
36.7 |
0.0 |
0.0 |
0.0 |
36.7 |
36.7 |
69.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.893 |
6.209 |
6.209 |
5.006 |
90.0 |
90.0 |
120.0 |
DFT |
20.915 |
6.19 |
6.19 |
5.042 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.1 |
33.9 |
23.0 |
0.0 |
0.0 |
0.0 |
33.9 |
75.1 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
23.0 |
61.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.537 |
2.956 |
14.163 |
7.97 |
90.0 |
90.0 |
90.0 |
DFT |
18.606 |
2.968 |
14.081 |
8.015 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
100.5 |
42.2 |
40.3 |
0.0 |
0.0 |
0.0 |
42.2 |
92.4 |
50.4 |
0.0 |
0.0 |
0.0 |
40.3 |
50.4 |
102.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.848 |
4.077 |
4.077 |
7.166 |
90.0 |
90.0 |
90.0 |
DFT |
19.828 |
4.085 |
4.085 |
7.13 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.2 |
45.9 |
47.8 |
0.0 |
0.0 |
0.0 |
45.9 |
61.2 |
47.8 |
0.0 |
0.0 |
0.0 |
47.8 |
47.8 |
81.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.909 |
5.87 |
5.87 |
4.801 |
90.0 |
90.0 |
120.0 |
DFT |
17.854 |
5.87 |
5.87 |
4.787 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.3 |
47.1 |
41.7 |
0.0 |
0.0 |
0.0 |
47.1 |
82.3 |
41.7 |
0.0 |
0.0 |
0.0 |
41.7 |
41.7 |
104.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.864 |
5.859 |
5.859 |
9.613 |
90.0 |
90.0 |
120.0 |
DFT |
17.783 |
5.857 |
5.857 |
9.577 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.0 |
44.3 |
41.0 |
0.0 |
0.0 |
0.0 |
44.3 |
101.0 |
41.0 |
0.0 |
0.0 |
0.0 |
41.0 |
41.0 |
105.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.5 |
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 |
20.501 |
8.23 |
8.23 |
3.145 |
90.0 |
90.0 |
120.0 |
DFT |
20.597 |
8.22 |
8.22 |
3.168 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.4 |
29.7 |
30.7 |
0.0 |
0.0 |
0.0 |
29.7 |
82.4 |
30.7 |
0.0 |
0.0 |
0.0 |
30.7 |
30.7 |
75.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.612 |
6.564 |
6.564 |
4.088 |
90.0 |
90.0 |
90.0 |
DFT |
17.569 |
6.555 |
6.555 |
4.088 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.3 |
44.3 |
51.2 |
0.0 |
0.0 |
-2.3 |
44.3 |
92.3 |
51.2 |
0.0 |
0.0 |
2.3 |
51.2 |
51.2 |
82.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.7 |
0.0 |
-2.3 |
2.3 |
0.0 |
0.0 |
0.0 |
23.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.495 |
5.373 |
5.373 |
9.837 |
90.0 |
90.0 |
120.0 |
DFT |
21.701 |
5.701 |
5.701 |
9.252 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.1 |
37.1 |
30.8 |
0.0 |
0.0 |
0.0 |
37.1 |
79.1 |
30.8 |
0.0 |
0.0 |
0.0 |
30.8 |
30.8 |
75.7 |
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 |
21.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.84 |
5.104 |
5.104 |
7.515 |
90.0 |
90.0 |
120.0 |
DFT |
18.782 |
5.099 |
5.099 |
7.509 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.5 |
49.9 |
41.4 |
0.0 |
0.0 |
0.0 |
49.9 |
95.5 |
41.4 |
0.0 |
0.0 |
0.0 |
41.4 |
41.4 |
102.2 |
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 |
-22.5 |
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 |
18.071 |
6.612 |
6.612 |
6.612 |
90.0 |
90.0 |
90.0 |
DFT |
18.092 |
6.615 |
6.615 |
6.615 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.4 |
76.6 |
76.6 |
0.0 |
0.0 |
0.0 |
76.6 |
40.4 |
76.6 |
0.0 |
0.0 |
0.0 |
76.6 |
76.6 |
40.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.45 |
5.388 |
5.388 |
5.434 |
90.0 |
90.0 |
132.28 |
DFT |
18.799 |
4.772 |
4.772 |
5.719 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.5 |
38.9 |
33.9 |
0.0 |
0.0 |
-1.3 |
38.9 |
81.8 |
45.9 |
0.0 |
0.0 |
4.2 |
33.9 |
45.9 |
107.2 |
0.0 |
0.0 |
6.6 |
0.0 |
0.0 |
0.0 |
27.3 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
18.8 |
0.0 |
-1.3 |
4.2 |
6.6 |
0.0 |
0.0 |
20.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.773 |
4.143 |
4.143 |
4.143 |
90.0 |
90.0 |
90.0 |
DFT |
17.718 |
4.138 |
4.138 |
4.138 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
104.8 |
47.9 |
47.9 |
0.0 |
0.0 |
0.0 |
47.9 |
104.8 |
47.9 |
0.0 |
0.0 |
0.0 |
47.9 |
47.9 |
104.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.458 |
3.052 |
3.052 |
9.646 |
90.0 |
90.0 |
120.0 |
DFT |
19.481 |
3.047 |
3.047 |
9.692 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.7 |
33.1 |
34.8 |
0.0 |
0.0 |
0.0 |
33.1 |
77.7 |
34.8 |
0.0 |
0.0 |
0.0 |
34.8 |
34.8 |
90.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.005 |
4.401 |
4.401 |
8.674 |
90.0 |
90.0 |
90.0 |
DFT |
21.015 |
4.389 |
4.389 |
8.727 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.0 |
28.0 |
32.9 |
0.0 |
0.0 |
0.0 |
28.0 |
62.0 |
32.9 |
0.0 |
0.0 |
0.0 |
32.9 |
32.9 |
58.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.863 |
7.144 |
7.144 |
4.088 |
90.0 |
90.0 |
90.0 |
DFT |
20.881 |
7.184 |
7.184 |
4.046 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-20.7 |
130.4 |
31.9 |
0.0 |
0.0 |
0.0 |
130.4 |
-20.7 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
31.9 |
58.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.824 |
5.444 |
5.444 |
8.802 |
90.0 |
90.0 |
120.0 |
DFT |
18.79 |
5.433 |
5.433 |
8.819 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.6 |
40.4 |
43.7 |
0.0 |
0.0 |
0.0 |
40.4 |
94.6 |
43.7 |
0.0 |
0.0 |
0.0 |
43.7 |
43.7 |
91.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.86 |
5.271 |
5.271 |
7.802 |
90.0 |
90.0 |
120.0 |
DFT |
20.836 |
5.262 |
5.262 |
7.819 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.9 |
40.0 |
31.1 |
0.0 |
0.0 |
0.0 |
40.0 |
85.9 |
31.1 |
0.0 |
0.0 |
0.0 |
31.1 |
31.1 |
93.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.427 |
6.774 |
6.774 |
6.774 |
90.0 |
90.0 |
90.0 |
DFT |
19.496 |
6.782 |
6.782 |
6.782 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.3 |
56.2 |
56.2 |
0.0 |
0.0 |
0.0 |
56.2 |
35.3 |
56.2 |
0.0 |
0.0 |
0.0 |
56.2 |
56.2 |
35.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.939 |
6.202 |
6.202 |
10.057 |
90.0 |
90.0 |
120.0 |
DFT |
20.943 |
6.184 |
6.184 |
10.119 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.3 |
32.4 |
27.0 |
0.0 |
0.0 |
0.0 |
32.4 |
79.3 |
27.0 |
0.0 |
0.0 |
0.0 |
27.0 |
27.0 |
77.1 |
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 |
23.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.978 |
4.389 |
4.389 |
17.425 |
90.0 |
90.0 |
90.0 |
DFT |
20.951 |
4.396 |
4.396 |
17.344 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.7 |
30.8 |
34.7 |
0.0 |
0.0 |
0.0 |
30.8 |
65.7 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
68.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
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 |
19.25 |
3.0 |
3.0 |
4.277 |
90.0 |
90.0 |
90.0 |
DFT |
19.233 |
3.001 |
3.001 |
4.271 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.5 |
29.8 |
41.4 |
0.0 |
0.0 |
0.0 |
29.8 |
95.5 |
41.4 |
0.0 |
0.0 |
0.0 |
41.4 |
41.4 |
99.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.995 |
6.951 |
6.951 |
6.951 |
90.0 |
90.0 |
90.0 |
DFT |
20.901 |
6.941 |
6.941 |
6.941 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.5 |
39.7 |
39.7 |
0.0 |
0.0 |
0.0 |
39.7 |
26.5 |
39.7 |
0.0 |
0.0 |
0.0 |
39.7 |
39.7 |
26.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.2 |