gtinv-269 (Mg-Si-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Mg |
0.3333 |
-0.1606 |
icsd-638227-01-[Fluorite-CaF2] |
0.3333 |
-0.1606 |
icsd-248490-01-[Pt2Si] |
0.3333 |
-0.1606 |
icsd-169457-01-[ZrH2] |
1.0 |
0.0 |
Si |
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] |
-3.82646 |
-3.82692 |
icsd-97006-10-[InMg2] |
-3.75112 |
-3.75252 |
icsd-167735-10-[Ru2B3] |
-3.7038 |
-3.70447 |
icsd-648748-10-[Pd4Se] |
-3.68065 |
-3.68065 |
icsd-42773-10-[IrGe4] |
-3.66805 |
-3.67168 |
icsd-107998-10-[MoNi4] |
-3.66488 |
-3.66563 |
icsd-105521-10-[Al5W] |
-3.63827 |
-3.63749 |
icsd-150584-10-[Fe13Ge3] |
-3.58676 |
-3.58707 |
icsd-649037-01-[Ni3Ti] |
-3.49035 |
-3.48985 |
icsd-609153-01-[AlPt3] |
-3.48955 |
-3.48917 |
icsd-69199-01-[U3Si] |
-3.48955 |
-3.48919 |
icsd-648572-01-[CuInPt2] |
-3.48955 |
-3.49023 |
icsd-99787-10-[Fe3Pt] |
-3.48955 |
-3.49022 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.48955 |
-3.49023 |
icsd-260285-01-[UCl3] |
-3.487 |
-3.48678 |
icsd-104506-01-[Ni3Sn] |
-3.48677 |
-3.48663 |
icsd-416747-01-[Al3Zr] |
-3.48358 |
-3.48271 |
icsd-640726-10-[CuSmP2] |
-3.48357 |
-3.4827 |
icsd-643301-01-[Au3Cd] |
-3.48353 |
-3.48272 |
icsd-105191-01-[Al3Ti] |
-3.46897 |
-3.46904 |
icsd-420250-01-[LiPd2Tl] |
-3.46895 |
-3.46906 |
icsd-635642-01-[Hg5Mn2] |
-3.41426 |
-3.41339 |
icsd-169457-10-[ZrH2] |
-3.38848 |
-3.38836 |
icsd-106786-10-[Hg2Pt] |
-3.3825 |
-3.3821 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.3769 |
-3.37705 |
icsd-189695-01-[CuHg2Ti] |
-3.37684 |
-3.37698 |
icsd-611176-01-[Fe2P] |
-3.37572 |
-3.37927 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.37286 |
-3.37281 |
icsd-246555-10-[Co2Nd] |
-3.37235 |
-3.37216 |
icsd-155842-10-[Co5Fe11] |
-3.33778 |
-3.33526 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.33506 |
-3.33517 |
icsd-409859-10-[La2Sb] |
-3.33071 |
-3.33067 |
icsd-5258-01-[FeSi2] |
-3.31243 |
-3.31212 |
icsd-69557-10-[CdI2(hP9)] |
-3.30962 |
-3.30948 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.29928 |
-3.29894 |
icsd-58607-10-[Au2Ti] |
-3.2992 |
-3.29893 |
icsd-58471-01-[CuZr2] |
-3.29895 |
-3.29886 |
icsd-16504-01-[CrSi2] |
-3.29402 |
-3.29392 |
icsd-239-10-[Cu3Se2] |
-3.25692 |
-3.2566 |
icsd-639148-10-[NiHg4] |
-3.24737 |
-3.24723 |
icsd-108762-10-[Hg4Pt] |
-3.24737 |
-3.24723 |
icsd-424636-10-[MnGa4] |
-3.24737 |
-3.24723 |
icsd-185626-10-[Al3Ni2] |
-3.20495 |
-3.20473 |
icsd-59586-01-[Pd5Th3] |
-3.20406 |
-3.20389 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-3.20382 |
-3.20396 |
icsd-105726-01-[Pd5Ti3] |
-3.20133 |
-3.20241 |
icsd-655706-10-[Cu2Te(HT)] |
-3.18437 |
-3.18427 |
icsd-161133-10-[Fe2Si(HT)] |
-3.15207 |
-3.15235 |
icsd-105948-01-[InNi2] |
-3.15207 |
-3.15235 |
icsd-635208-10-[CoGa3] |
-3.14377 |
-3.14337 |
icsd-629380-10-[Al3Os2] |
-3.14215 |
-3.14225 |
icsd-103995-01-[Ga3Ti2] |
-3.14202 |
-3.14188 |
icsd-30446-01-[Fe2B] |
-3.09286 |
-3.09229 |
icsd-629406-10-[Cu4Ti3] |
-3.07815 |
-3.08136 |
icsd-659829-01-[Al2Li3] |
-3.05762 |
-3.05364 |
icsd-248490-10-[Pt2Si] |
-3.05254 |
-3.05303 |
icsd-638227-10-[Fluorite-CaF2] |
-3.05252 |
-3.05319 |
icsd-639879-10-[In5In4] |
-3.02075 |
-3.02008 |
icsd-73839-10-[Ni3S2] |
-3.00439 |
-3.00382 |
icsd-16606-01-[Nb3Te4] |
-2.99686 |
-2.99447 |
icsd-55492-01-[BaPt] |
-2.96811 |
-2.96821 |
icsd-639227-10-[Si2U3] |
-2.94324 |
-2.94307 |
icsd-42428-01-[Fe3Pt] |
-2.93005 |
-2.93019 |
icsd-633467-01-[FeSe(tP2)] |
-2.93003 |
-2.93018 |
icsd-59508-01-[AuCu] |
-2.93003 |
-2.93018 |
icsd-108707-01-[HgMn] |
-2.93003 |
-2.93018 |
icsd-106325-01-[BiIn] |
-2.93003 |
-2.92988 |
icsd-168897-01-[LaI] |
-2.9042 |
-2.90405 |
icsd-626692-01-[Nickeline-NiAs] |
-2.9042 |
-2.90405 |
icsd-105636-01-[PbU] |
-2.90215 |
-2.90255 |
icsd-611457-01-[NbAs] |
-2.90215 |
-2.90254 |
icsd-611618-01-[TiAs] |
-2.90183 |
-2.90188 |
icsd-618702-01-[ScTe] |
-2.90183 |
-2.90189 |
icsd-659806-01-[GeTe(subcell)] |
-2.89816 |
-2.89834 |
icsd-52294-01-[GeTe(supercell)] |
-2.89816 |
-2.89834 |
icsd-639037-01-[HgIn] |
-2.89816 |
-2.89834 |
icsd-102712-01-[CoU] |
-2.88948 |
-2.88797 |
icsd-100654-01-[BiSe] |
-2.86471 |
-2.86501 |
icsd-650527-01-[CsCl] |
-2.86205 |
-2.86205 |
icsd-618295-01-[MoC1-x] |
-2.85726 |
-2.85719 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.83402 |
-2.83414 |
icsd-644708-01-[WC] |
-2.83258 |
-2.83263 |
icsd-659856-01-[LiPt] |
-2.83258 |
-2.83263 |
icsd-262070-01-[AlLi(hP8)] |
-2.78751 |
-2.788 |
icsd-239-01-[Cu3Se2] |
-2.78383 |
-2.78387 |
icsd-639227-01-[Si2U3] |
-2.78363 |
-2.78385 |
icsd-240119-01-[AlLi] |
-2.74845 |
-2.74862 |
icsd-103775-01-[NaTl] |
-2.74844 |
-2.74919 |
icsd-169457-01-[ZrH2] |
-2.68158 |
-2.68113 |
icsd-638227-01-[Fluorite-CaF2] |
-2.68157 |
-2.68113 |
icsd-248490-01-[Pt2Si] |
-2.68157 |
-2.68113 |
icsd-629406-01-[Cu4Ti3] |
-2.68083 |
-2.67916 |
icsd-16606-10-[Nb3Te4] |
-2.67689 |
-2.67606 |
icsd-103995-10-[Ga3Ti2] |
-2.67568 |
-2.6768 |
icsd-185626-01-[Al3Ni2] |
-2.63377 |
-2.62821 |
icsd-161109-01-[CoSn] |
-2.62703 |
-2.62719 |
icsd-639879-01-[In5In4] |
-2.62603 |
-2.62618 |
icsd-611176-10-[Fe2P] |
-2.61804 |
-2.62261 |
icsd-629380-01-[Al3Os2] |
-2.59873 |
-2.5984 |
icsd-181788-01-[NaCl] |
-2.5977 |
-2.59792 |
icsd-42472-01-[CoO] |
-2.5977 |
-2.59769 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.58908 |
-2.58777 |
icsd-105726-10-[Pd5Ti3] |
-2.56373 |
-2.56385 |
icsd-59586-10-[Pd5Th3] |
-2.55818 |
-2.55953 |
icsd-30446-10-[Fe2B] |
-2.5392 |
-2.54028 |
icsd-409859-01-[La2Sb] |
-2.5275 |
-2.52759 |
icsd-161133-01-[Fe2Si(HT)] |
-2.52335 |
-2.52341 |
icsd-105948-10-[InNi2] |
-2.52335 |
-2.52341 |
icsd-659829-10-[Al2Li3] |
-2.50801 |
-2.50834 |
icsd-58607-01-[Au2Ti] |
-2.44341 |
-2.44413 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.44322 |
-2.44403 |
icsd-58471-10-[CuZr2] |
-2.4432 |
-2.44401 |
icsd-16504-10-[CrSi2] |
-2.4397 |
-2.44061 |
icsd-73839-01-[Ni3S2] |
-2.43403 |
-2.43267 |
icsd-155842-01-[Co5Fe11] |
-2.43248 |
-2.43087 |
icsd-106786-01-[Hg2Pt] |
-2.42107 |
-2.42159 |
icsd-69557-01-[CdI2(hP9)] |
-2.41268 |
-2.41286 |
icsd-5258-10-[FeSi2] |
-2.36817 |
-2.36808 |
icsd-609153-10-[AlPt3] |
-2.27384 |
-2.27404 |
icsd-99787-01-[Fe3Pt] |
-2.27384 |
-2.27412 |
icsd-648572-10-[CuInPt2] |
-2.27384 |
-2.27413 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.27384 |
-2.27413 |
icsd-69199-10-[U3Si] |
-2.27382 |
-2.274 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.27045 |
-2.2707 |
icsd-649037-10-[Ni3Ti] |
-2.26186 |
-2.26299 |
icsd-260285-10-[UCl3] |
-2.25037 |
-2.25027 |
icsd-104506-10-[Ni3Sn] |
-2.25036 |
-2.25027 |
icsd-416747-10-[Al3Zr] |
-2.24973 |
-2.2472 |
icsd-640726-01-[CuSmP2] |
-2.24973 |
-2.2472 |
icsd-643301-10-[Au3Cd] |
-2.24972 |
-2.2472 |
icsd-420250-10-[LiPd2Tl] |
-2.23262 |
-2.23276 |
icsd-105191-10-[Al3Ti] |
-2.23262 |
-2.23276 |
icsd-635642-10-[Hg5Mn2] |
-2.2295 |
-2.22824 |
icsd-655706-01-[Cu2Te(HT)] |
-2.21603 |
-2.21492 |
icsd-189695-10-[CuHg2Ti] |
-2.15174 |
-2.14991 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.15174 |
-2.14991 |
icsd-635208-01-[CoGa3] |
-2.14992 |
-2.14961 |
icsd-246555-01-[Co2Nd] |
-2.11018 |
-2.11058 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.0941 |
-2.09414 |
icsd-42773-01-[IrGe4] |
-2.07973 |
-2.08346 |
icsd-107998-01-[MoNi4] |
-2.06896 |
-2.06888 |
icsd-648748-01-[Pd4Se] |
-2.05297 |
-2.05283 |
icsd-167735-01-[Ru2B3] |
-2.02538 |
-2.02518 |
icsd-150584-01-[Fe13Ge3] |
-1.98829 |
-1.98915 |
icsd-105521-01-[Al5W] |
-1.95177 |
-1.95166 |
icsd-639148-01-[NiHg4] |
-1.872 |
-1.87224 |
icsd-108762-01-[Hg4Pt] |
-1.872 |
-1.87224 |
icsd-424636-01-[MnGa4] |
-1.872 |
-1.87224 |
icsd-97006-01-[InMg2] |
-1.82653 |
-1.82665 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.52722 |
-1.52885 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.992 |
6.603 |
6.603 |
6.603 |
90.0 |
90.0 |
90.0 |
DFT |
17.977 |
6.601 |
6.601 |
6.601 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-706.5 |
454.3 |
454.3 |
0.0 |
0.0 |
0.0 |
454.3 |
-706.5 |
454.3 |
0.0 |
0.0 |
0.0 |
454.3 |
454.3 |
-706.4 |
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 |
11.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.625 |
4.633 |
4.633 |
6.012 |
90.0 |
90.0 |
120.0 |
DFT |
18.812 |
4.638 |
4.638 |
6.058 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.5 |
51.6 |
15.8 |
0.0 |
0.0 |
0.0 |
51.6 |
71.5 |
15.8 |
0.0 |
0.0 |
0.0 |
15.8 |
15.8 |
49.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
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 |
17.919 |
3.063 |
3.063 |
4.412 |
90.0 |
90.0 |
120.0 |
DFT |
17.893 |
3.06 |
3.06 |
4.413 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.5 |
54.1 |
34.7 |
0.0 |
0.0 |
0.0 |
54.1 |
64.5 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
126.5 |
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 |
21.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.428 |
6.988 |
6.988 |
4.183 |
90.0 |
90.0 |
90.0 |
DFT |
20.344 |
6.945 |
6.945 |
4.217 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.4 |
28.8 |
42.8 |
0.0 |
0.0 |
-2.7 |
28.8 |
66.4 |
42.8 |
0.0 |
0.0 |
2.7 |
42.8 |
42.8 |
68.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
0.0 |
-2.7 |
2.7 |
0.0 |
0.0 |
0.0 |
17.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.023 |
3.943 |
3.943 |
8.243 |
90.0 |
90.0 |
90.0 |
DFT |
15.914 |
3.916 |
3.916 |
8.302 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.5 |
111.2 |
67.7 |
0.0 |
0.0 |
0.0 |
111.2 |
75.5 |
67.7 |
0.0 |
0.0 |
0.0 |
67.7 |
67.7 |
103.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.093 |
3.308 |
3.308 |
3.308 |
90.0 |
90.0 |
90.0 |
DFT |
18.081 |
3.307 |
3.307 |
3.307 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.7 |
67.6 |
67.6 |
0.0 |
0.0 |
0.0 |
67.6 |
37.7 |
67.6 |
0.0 |
0.0 |
0.0 |
67.6 |
67.6 |
37.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.296 |
4.258 |
4.258 |
4.258 |
90.0 |
90.0 |
90.0 |
DFT |
19.274 |
4.256 |
4.256 |
4.256 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.1 |
39.0 |
39.0 |
0.0 |
0.0 |
0.0 |
39.0 |
84.1 |
39.0 |
0.0 |
0.0 |
0.0 |
39.0 |
39.0 |
84.1 |
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 |
31.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.894 |
4.158 |
4.158 |
6.903 |
90.0 |
90.0 |
90.0 |
DFT |
20.078 |
4.17 |
4.17 |
6.93 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
113.9 |
46.7 |
64.0 |
0.0 |
0.0 |
0.0 |
46.7 |
113.9 |
64.0 |
0.0 |
0.0 |
0.0 |
64.0 |
64.0 |
156.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.8 |
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 |
16.264 |
3.853 |
3.853 |
17.533 |
90.0 |
90.0 |
90.0 |
DFT |
15.921 |
3.937 |
3.937 |
16.435 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.5 |
83.3 |
46.5 |
0.0 |
0.0 |
0.0 |
83.3 |
66.5 |
46.5 |
0.0 |
0.0 |
0.0 |
46.5 |
46.5 |
57.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.435 |
5.283 |
5.283 |
5.283 |
90.0 |
90.0 |
90.0 |
DFT |
18.307 |
5.271 |
5.271 |
5.271 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.5 |
76.3 |
76.3 |
0.0 |
0.0 |
0.0 |
76.3 |
77.4 |
76.3 |
0.0 |
0.0 |
0.0 |
76.3 |
76.3 |
77.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-356552.8 |
-9298.2 |
-24924.5 |
0.0 |
0.0 |
0.0 |
-9298.2 |
-356553.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-24924.5 |
0.0 |
-356552.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.207 |
6.879 |
6.879 |
4.059 |
90.0 |
90.0 |
90.0 |
DFT |
19.205 |
6.911 |
6.911 |
4.021 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
124.7 |
56.2 |
51.0 |
0.0 |
0.0 |
0.0 |
56.2 |
124.7 |
51.0 |
0.0 |
0.0 |
0.0 |
51.0 |
51.0 |
90.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.403 |
6.066 |
6.066 |
4.871 |
90.0 |
90.0 |
120.0 |
DFT |
19.359 |
6.048 |
6.048 |
4.889 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.2 |
32.5 |
25.3 |
0.0 |
0.0 |
0.5 |
32.5 |
62.2 |
25.3 |
0.0 |
0.0 |
0.0 |
25.3 |
25.3 |
66.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.2 |
0.0 |
0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.434 |
3.731 |
15.29 |
6.144 |
86.48 |
90.0 |
90.0 |
DFT |
19.016 |
3.729 |
15.432 |
5.949 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
106.5 |
51.4 |
34.9 |
7.8 |
0.0 |
0.0 |
51.4 |
87.6 |
41.2 |
5.4 |
0.0 |
0.0 |
34.9 |
41.2 |
81.0 |
0.1 |
0.0 |
0.0 |
7.8 |
5.4 |
0.1 |
11.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
-2.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.1 |
27.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.565 |
3.868 |
3.868 |
7.044 |
90.0 |
90.0 |
90.0 |
DFT |
18.855 |
4.409 |
4.409 |
5.82 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.9 |
65.0 |
70.7 |
0.0 |
0.0 |
0.0 |
65.0 |
83.9 |
70.7 |
0.0 |
0.0 |
0.0 |
70.7 |
70.7 |
146.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-25355.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-25355.6 |
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 |
17.476 |
5.531 |
9.459 |
5.967 |
67.53 |
77.42 |
91.26 |
DFT |
16.182 |
5.664 |
9.795 |
4.667 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.6 |
55.0 |
38.6 |
2.7 |
4.5 |
19.5 |
55.0 |
113.3 |
49.1 |
3.2 |
-1.2 |
15.8 |
38.6 |
49.1 |
158.0 |
-3.4 |
-1.9 |
9.1 |
2.7 |
3.2 |
-3.4 |
25.1 |
-0.2 |
-2.4 |
4.5 |
-1.2 |
-1.9 |
-0.2 |
25.3 |
-5.1 |
19.5 |
15.8 |
9.1 |
-2.4 |
-5.1 |
15.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.447 |
5.804 |
5.804 |
9.994 |
90.0 |
90.0 |
123.97 |
DFT |
16.125 |
5.701 |
5.701 |
9.165 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
74.0 |
41.5 |
45.2 |
0.0 |
0.0 |
7.7 |
41.5 |
98.5 |
36.9 |
0.0 |
0.0 |
10.5 |
45.2 |
36.9 |
71.9 |
0.0 |
0.0 |
-6.2 |
0.0 |
0.0 |
0.0 |
18.6 |
-5.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.1 |
25.5 |
0.0 |
7.7 |
10.5 |
-6.2 |
0.0 |
0.0 |
23.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.785 |
7.063 |
7.063 |
4.121 |
90.0 |
90.0 |
120.0 |
DFT |
19.672 |
7.072 |
7.072 |
4.088 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.6 |
70.1 |
61.4 |
0.0 |
0.0 |
0.0 |
70.1 |
141.6 |
61.4 |
0.0 |
0.0 |
0.0 |
61.4 |
61.4 |
119.4 |
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 |
30.4 |
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 |
15.924 |
6.91 |
6.91 |
3.335 |
90.0 |
90.0 |
90.0 |
DFT |
15.836 |
6.915 |
6.915 |
3.311 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.4 |
44.0 |
43.9 |
0.0 |
0.0 |
5.2 |
44.0 |
99.4 |
43.9 |
0.0 |
0.0 |
-5.2 |
43.9 |
43.9 |
115.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.5 |
0.0 |
5.2 |
-5.2 |
0.0 |
0.0 |
0.0 |
14.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.247 |
5.308 |
5.308 |
9.371 |
90.0 |
90.0 |
118.97 |
DFT |
20.542 |
5.626 |
5.626 |
8.993 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.9 |
24.5 |
46.9 |
0.0 |
0.0 |
0.6 |
24.5 |
63.3 |
47.6 |
0.0 |
0.0 |
6.0 |
46.9 |
47.6 |
79.4 |
0.0 |
0.0 |
0.7 |
0.0 |
0.0 |
0.0 |
18.6 |
15.8 |
0.0 |
0.0 |
0.0 |
0.0 |
15.8 |
1.2 |
0.0 |
0.6 |
6.0 |
0.7 |
0.0 |
0.0 |
20.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.907 |
4.995 |
4.995 |
7.043 |
90.0 |
90.0 |
120.0 |
DFT |
16.791 |
4.992 |
4.992 |
7.002 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.4 |
60.3 |
45.1 |
0.0 |
0.0 |
0.0 |
60.3 |
89.4 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
45.1 |
129.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.359 |
6.397 |
6.397 |
6.397 |
90.0 |
90.0 |
90.0 |
DFT |
16.325 |
6.392 |
6.392 |
6.392 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.8 |
97.2 |
97.2 |
0.0 |
0.0 |
0.0 |
97.2 |
54.8 |
97.2 |
0.0 |
0.0 |
0.0 |
97.2 |
97.2 |
54.8 |
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 |
-14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-14.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.755 |
5.809 |
3.551 |
5.424 |
90.0 |
90.0 |
107.8 |
DFT |
17.214 |
4.665 |
4.665 |
5.479 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.6 |
53.6 |
48.4 |
0.0 |
0.0 |
-3.7 |
53.6 |
112.7 |
33.5 |
0.0 |
0.0 |
-11.4 |
48.4 |
33.5 |
64.2 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
2.8 |
-7.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.4 |
-17.9 |
0.0 |
-3.7 |
-11.4 |
5.5 |
0.0 |
0.0 |
16.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.879 |
3.99 |
3.99 |
3.99 |
90.0 |
90.0 |
90.0 |
DFT |
15.838 |
3.986 |
3.986 |
3.986 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.5 |
70.0 |
70.0 |
0.0 |
0.0 |
0.0 |
70.0 |
90.5 |
70.0 |
0.0 |
0.0 |
0.0 |
70.0 |
70.0 |
90.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.135 |
3.139 |
3.139 |
8.502 |
90.0 |
90.0 |
120.0 |
DFT |
18.022 |
3.14 |
3.14 |
8.442 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.6 |
49.2 |
36.3 |
0.0 |
0.0 |
0.0 |
49.2 |
80.6 |
36.3 |
0.0 |
0.0 |
0.0 |
36.3 |
36.3 |
168.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.647 |
4.253 |
4.253 |
8.688 |
90.0 |
90.0 |
90.0 |
DFT |
19.594 |
4.248 |
4.248 |
8.686 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
78.3 |
49.8 |
33.7 |
0.0 |
0.0 |
0.0 |
49.8 |
78.3 |
33.7 |
0.0 |
0.0 |
0.0 |
33.7 |
33.7 |
78.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.334 |
5.745 |
8.917 |
3.579 |
90.0 |
90.0 |
90.0 |
DFT |
19.518 |
7.149 |
7.149 |
3.819 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.8 |
55.6 |
42.0 |
0.0 |
0.0 |
0.0 |
55.6 |
137.5 |
53.1 |
0.0 |
0.0 |
0.0 |
42.0 |
53.1 |
107.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
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 |
37.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.297 |
5.238 |
5.238 |
8.232 |
90.0 |
90.0 |
120.0 |
DFT |
16.312 |
5.207 |
5.207 |
8.335 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
119.2 |
79.9 |
67.3 |
0.0 |
0.0 |
0.0 |
79.9 |
119.2 |
67.3 |
0.0 |
0.0 |
0.0 |
67.3 |
67.3 |
120.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.056 |
5.095 |
5.095 |
7.63 |
90.0 |
90.0 |
120.0 |
DFT |
19.236 |
5.145 |
5.145 |
7.552 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
86.9 |
56.4 |
35.1 |
0.0 |
0.0 |
0.0 |
56.4 |
86.9 |
35.1 |
0.0 |
0.0 |
0.0 |
35.1 |
35.1 |
76.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.935 |
6.596 |
6.596 |
6.596 |
90.0 |
90.0 |
90.0 |
DFT |
17.956 |
6.598 |
6.598 |
6.598 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.4 |
76.6 |
76.6 |
0.0 |
0.0 |
0.0 |
76.6 |
47.4 |
76.6 |
0.0 |
0.0 |
0.0 |
76.6 |
76.6 |
47.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-237755.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-237755.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-237755.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.075 |
6.01 |
6.01 |
9.755 |
90.0 |
90.0 |
120.0 |
DFT |
19.306 |
6.016 |
6.016 |
9.855 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.0 |
34.5 |
31.9 |
0.0 |
0.0 |
0.0 |
34.5 |
87.0 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
31.9 |
94.7 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.411 |
4.261 |
4.261 |
17.107 |
90.0 |
90.0 |
90.0 |
DFT |
19.491 |
4.286 |
4.286 |
16.975 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.3 |
40.8 |
38.6 |
0.0 |
0.0 |
0.0 |
40.8 |
82.3 |
38.6 |
0.0 |
0.0 |
0.0 |
38.6 |
38.6 |
73.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.454 |
2.965 |
2.965 |
3.97 |
90.0 |
90.0 |
90.0 |
DFT |
17.469 |
2.97 |
2.97 |
3.96 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.5 |
31.0 |
59.9 |
0.0 |
0.0 |
0.0 |
31.0 |
97.5 |
59.9 |
0.0 |
0.0 |
0.0 |
59.9 |
59.9 |
123.5 |
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 |
19.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.042 |
6.845 |
6.845 |
6.845 |
90.0 |
90.0 |
90.0 |
DFT |
20.151 |
6.857 |
6.857 |
6.857 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.2 |
47.0 |
47.0 |
0.0 |
0.0 |
0.0 |
47.0 |
18.2 |
47.0 |
0.0 |
0.0 |
0.0 |
47.0 |
47.0 |
18.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |