gtinv-182 (Al-Sr-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Al |
0.3333 |
-0.2651 |
icsd-655706-01-[Cu2Te(HT)] |
0.5 |
-0.2024 |
icsd-262070-01-[AlLi(hP8)] |
1.0 |
0.0 |
Sr |
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-58745-10-[Fe6Ge6Mg] |
-3.2768 |
-3.28256 |
icsd-42773-01-[IrGe4] |
-3.19669 |
-3.20936 |
icsd-104506-10-[Ni3Sn] |
-3.14074 |
-3.13992 |
icsd-260285-10-[UCl3] |
-3.14071 |
-3.14006 |
icsd-150584-01-[Fe13Ge3] |
-3.10431 |
-3.11073 |
icsd-648748-01-[Pd4Se] |
-3.08006 |
-3.08006 |
icsd-107998-01-[MoNi4] |
-3.08004 |
-3.08019 |
icsd-246555-01-[Co2Nd] |
-3.07782 |
-3.07778 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.06809 |
-3.06945 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.05877 |
-3.05904 |
icsd-97006-01-[InMg2] |
-3.05172 |
-3.05168 |
icsd-409859-01-[La2Sb] |
-3.01243 |
-3.01294 |
icsd-649037-10-[Ni3Ti] |
-3.00809 |
-3.0136 |
icsd-640726-01-[CuSmP2] |
-2.98385 |
-2.96777 |
icsd-416747-10-[Al3Zr] |
-2.97487 |
-2.9818 |
icsd-609153-10-[AlPt3] |
-2.96437 |
-2.96473 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.96436 |
-2.96435 |
icsd-648572-10-[CuInPt2] |
-2.96436 |
-2.96435 |
icsd-69199-10-[U3Si] |
-2.96436 |
-2.96482 |
icsd-99787-01-[Fe3Pt] |
-2.96434 |
-2.96432 |
icsd-105521-01-[Al5W] |
-2.94857 |
-2.94859 |
icsd-643301-10-[Au3Cd] |
-2.94148 |
-2.94043 |
icsd-155842-01-[Co5Fe11] |
-2.91406 |
-2.93349 |
icsd-635642-10-[Hg5Mn2] |
-2.89237 |
-2.89442 |
icsd-420250-10-[LiPd2Tl] |
-2.88592 |
-2.88612 |
icsd-105191-10-[Al3Ti] |
-2.88592 |
-2.88612 |
icsd-189695-10-[CuHg2Ti] |
-2.88173 |
-2.88075 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.88173 |
-2.88075 |
icsd-58471-10-[CuZr2] |
-2.87924 |
-2.87948 |
icsd-58607-01-[Au2Ti] |
-2.87924 |
-2.87948 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.87923 |
-2.87948 |
icsd-59586-10-[Pd5Th3] |
-2.87505 |
-2.87656 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.84083 |
-2.84069 |
icsd-103995-10-[Ga3Ti2] |
-2.83127 |
-2.8314 |
icsd-167735-01-[Ru2B3] |
-2.81309 |
-2.81227 |
icsd-30446-10-[Fe2B] |
-2.80207 |
-2.80131 |
icsd-105726-10-[Pd5Ti3] |
-2.79592 |
-2.79752 |
icsd-239-01-[Cu3Se2] |
-2.7892 |
-2.78835 |
icsd-16606-10-[Nb3Te4] |
-2.74681 |
-2.74695 |
icsd-629380-01-[Al3Os2] |
-2.7465 |
-2.74546 |
icsd-105948-10-[InNi2] |
-2.73485 |
-2.73486 |
icsd-161133-01-[Fe2Si(HT)] |
-2.73475 |
-2.73482 |
icsd-106786-01-[Hg2Pt] |
-2.72755 |
-2.7278 |
icsd-659829-10-[Al2Li3] |
-2.68406 |
-2.68547 |
icsd-629406-01-[Cu4Ti3] |
-2.67836 |
-2.68031 |
icsd-639879-01-[In5In4] |
-2.647 |
-2.64426 |
icsd-16504-10-[CrSi2] |
-2.64223 |
-2.64343 |
icsd-650527-01-[CsCl] |
-2.60362 |
-2.60473 |
icsd-59508-01-[AuCu] |
-2.6036 |
-2.60471 |
icsd-633467-01-[FeSe(tP2)] |
-2.6036 |
-2.60471 |
icsd-108707-01-[HgMn] |
-2.6036 |
-2.60471 |
icsd-106325-01-[BiIn] |
-2.60356 |
-2.60449 |
icsd-42428-01-[Fe3Pt] |
-2.60355 |
-2.60467 |
icsd-102712-01-[CoU] |
-2.59778 |
-2.60889 |
icsd-69557-01-[CdI2(hP9)] |
-2.58005 |
-2.58055 |
icsd-635208-01-[CoGa3] |
-2.56457 |
-2.5635 |
icsd-5258-10-[FeSi2] |
-2.55673 |
-2.55645 |
icsd-611176-10-[Fe2P] |
-2.5165 |
-2.52407 |
icsd-73839-01-[Ni3S2] |
-2.49868 |
-2.49446 |
icsd-639879-10-[In5In4] |
-2.48759 |
-2.48949 |
icsd-161109-01-[CoSn] |
-2.48204 |
-2.47178 |
icsd-16606-01-[Nb3Te4] |
-2.46218 |
-2.46686 |
icsd-639227-01-[Si2U3] |
-2.45164 |
-2.45307 |
icsd-105636-01-[PbU] |
-2.43998 |
-2.44011 |
icsd-611457-01-[NbAs] |
-2.43997 |
-2.44011 |
icsd-639227-10-[Si2U3] |
-2.43206 |
-2.43127 |
icsd-629406-10-[Cu4Ti3] |
-2.42508 |
-2.41674 |
icsd-100654-01-[BiSe] |
-2.42337 |
-2.42612 |
icsd-618295-01-[MoC1-x] |
-2.42092 |
-2.42182 |
icsd-629380-10-[Al3Os2] |
-2.42023 |
-2.41917 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.41182 |
-2.40957 |
icsd-185626-10-[Al3Ni2] |
-2.37859 |
-2.3773 |
icsd-105726-01-[Pd5Ti3] |
-2.37447 |
-2.37426 |
icsd-103995-01-[Ga3Ti2] |
-2.36921 |
-2.37024 |
icsd-185626-01-[Al3Ni2] |
-2.3668 |
-2.36626 |
icsd-655706-01-[Cu2Te(HT)] |
-2.36006 |
-2.35998 |
icsd-168897-01-[LaI] |
-2.34859 |
-2.35089 |
icsd-626692-01-[Nickeline-NiAs] |
-2.34859 |
-2.35089 |
icsd-611618-01-[TiAs] |
-2.34776 |
-2.34804 |
icsd-618702-01-[ScTe] |
-2.34776 |
-2.34804 |
icsd-52294-01-[GeTe(supercell)] |
-2.3456 |
-2.34514 |
icsd-639037-01-[HgIn] |
-2.3456 |
-2.34514 |
icsd-659806-01-[GeTe(subcell)] |
-2.3456 |
-2.34514 |
icsd-240119-01-[AlLi] |
-2.3376 |
-2.3371 |
icsd-103775-01-[NaTl] |
-2.33751 |
-2.33702 |
icsd-59586-01-[Pd5Th3] |
-2.3362 |
-2.33857 |
icsd-262070-01-[AlLi(hP8)] |
-2.32149 |
-2.32133 |
icsd-55492-01-[BaPt] |
-2.30989 |
-2.31039 |
icsd-644708-01-[WC] |
-2.30709 |
-2.30643 |
icsd-659856-01-[LiPt] |
-2.30708 |
-2.30642 |
icsd-58471-01-[CuZr2] |
-2.2985 |
-2.29834 |
icsd-58607-10-[Au2Ti] |
-2.29846 |
-2.29838 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.29845 |
-2.29839 |
icsd-30446-01-[Fe2B] |
-2.28085 |
-2.28119 |
icsd-239-10-[Cu3Se2] |
-2.2775 |
-2.27755 |
icsd-161133-10-[Fe2Si(HT)] |
-2.25891 |
-2.24966 |
icsd-105948-01-[InNi2] |
-2.25891 |
-2.24966 |
icsd-611176-01-[Fe2P] |
-2.24464 |
-2.26808 |
icsd-638227-01-[Fluorite-CaF2] |
-2.21664 |
-2.21738 |
icsd-248490-01-[Pt2Si] |
-2.21663 |
-2.2174 |
icsd-181788-01-[NaCl] |
-2.21568 |
-2.21732 |
icsd-42472-01-[CoO] |
-2.21568 |
-2.21722 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.2137 |
-2.21372 |
icsd-106786-10-[Hg2Pt] |
-2.2122 |
-2.21414 |
icsd-5258-01-[FeSi2] |
-2.20966 |
-2.21129 |
icsd-409859-10-[La2Sb] |
-2.18665 |
-2.1877 |
icsd-169457-10-[ZrH2] |
-2.18633 |
-2.18761 |
icsd-638227-10-[Fluorite-CaF2] |
-2.18632 |
-2.18764 |
icsd-248490-10-[Pt2Si] |
-2.18632 |
-2.18762 |
icsd-659829-01-[Al2Li3] |
-2.16383 |
-2.16169 |
icsd-16504-01-[CrSi2] |
-2.12929 |
-2.13061 |
icsd-155842-10-[Co5Fe11] |
-2.12528 |
-2.13693 |
icsd-69557-10-[CdI2(hP9)] |
-2.09637 |
-2.09715 |
icsd-635208-10-[CoGa3] |
-2.08051 |
-2.08133 |
icsd-635642-01-[Hg5Mn2] |
-2.05997 |
-2.07129 |
icsd-104506-01-[Ni3Sn] |
-2.04431 |
-2.0467 |
icsd-260285-01-[UCl3] |
-2.04429 |
-2.04672 |
icsd-649037-01-[Ni3Ti] |
-2.02081 |
-2.01841 |
icsd-107998-10-[MoNi4] |
-2.01279 |
-2.01401 |
icsd-69199-01-[U3Si] |
-2.00231 |
-2.00028 |
icsd-609153-01-[AlPt3] |
-2.00231 |
-2.0003 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.00231 |
-2.00024 |
icsd-99787-10-[Fe3Pt] |
-2.00231 |
-2.00024 |
icsd-648572-01-[CuInPt2] |
-2.00231 |
-2.00024 |
icsd-416747-01-[Al3Zr] |
-2.00157 |
-2.02066 |
icsd-640726-10-[CuSmP2] |
-2.00157 |
-2.02066 |
icsd-643301-01-[Au3Cd] |
-2.00156 |
-2.02066 |
icsd-105191-01-[Al3Ti] |
-1.99667 |
-1.99573 |
icsd-420250-01-[LiPd2Tl] |
-1.99667 |
-1.99573 |
icsd-189695-01-[CuHg2Ti] |
-1.99665 |
-1.99572 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.99665 |
-1.99572 |
icsd-639148-01-[NiHg4] |
-1.99533 |
-1.99414 |
icsd-108762-01-[Hg4Pt] |
-1.99533 |
-1.99414 |
icsd-424636-01-[MnGa4] |
-1.99533 |
-1.99414 |
icsd-648748-10-[Pd4Se] |
-1.96162 |
-1.9637 |
icsd-42773-10-[IrGe4] |
-1.92461 |
-1.92555 |
icsd-167735-10-[Ru2B3] |
-1.90367 |
-1.90645 |
icsd-73839-10-[Ni3S2] |
-1.89779 |
-1.89965 |
icsd-150584-10-[Fe13Ge3] |
-1.86421 |
-1.85356 |
icsd-655706-10-[Cu2Te(HT)] |
-1.84012 |
-1.83919 |
icsd-639148-10-[NiHg4] |
-1.82721 |
-1.82665 |
icsd-108762-10-[Hg4Pt] |
-1.82721 |
-1.82665 |
icsd-424636-10-[MnGa4] |
-1.82721 |
-1.82665 |
icsd-105521-10-[Al5W] |
-1.78492 |
-1.78776 |
icsd-97006-10-[InMg2] |
-1.7775 |
-1.78087 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.74939 |
-1.74592 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.74231 |
-1.74206 |
icsd-246555-10-[Co2Nd] |
-1.58906 |
-1.58798 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.47377 |
-1.48159 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.745 |
7.894 |
7.894 |
7.894 |
90.0 |
90.0 |
90.0 |
DFT |
30.217 |
7.849 |
7.849 |
7.849 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.9 |
22.5 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
41.9 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
22.5 |
41.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.579 |
6.201 |
6.201 |
6.02 |
90.0 |
90.0 |
138.47 |
DFT |
25.059 |
5.209 |
5.209 |
6.398 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.1 |
24.8 |
20.3 |
0.0 |
0.0 |
1.3 |
24.8 |
72.8 |
37.7 |
0.0 |
0.0 |
-11.7 |
20.3 |
37.7 |
78.9 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
28.0 |
2.8 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
21.7 |
0.0 |
1.3 |
-11.7 |
7.7 |
0.0 |
0.0 |
31.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.745 |
3.947 |
3.947 |
3.947 |
90.0 |
90.0 |
90.0 |
DFT |
34.724 |
3.977 |
3.977 |
5.07 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.9 |
22.5 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
41.9 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
22.5 |
41.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.076 |
6.75 |
6.75 |
4.845 |
90.0 |
90.0 |
90.0 |
DFT |
22.131 |
6.744 |
6.744 |
4.867 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
105.7 |
18.2 |
46.5 |
0.0 |
0.0 |
0.0 |
18.2 |
105.7 |
46.5 |
0.0 |
0.0 |
0.0 |
46.5 |
46.5 |
67.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.632 |
8.518 |
8.518 |
8.518 |
90.0 |
90.0 |
90.0 |
DFT |
38.558 |
8.513 |
8.513 |
8.513 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.4 |
16.3 |
16.3 |
0.0 |
0.0 |
0.0 |
16.3 |
23.4 |
16.3 |
0.0 |
0.0 |
0.0 |
16.3 |
16.3 |
23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.745 |
3.947 |
3.947 |
3.947 |
90.0 |
90.0 |
90.0 |
DFT |
30.661 |
3.943 |
3.943 |
3.943 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.9 |
22.5 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
41.9 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
22.5 |
41.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.437 |
4.477 |
4.477 |
4.477 |
90.0 |
90.0 |
90.0 |
DFT |
22.349 |
4.471 |
4.471 |
4.471 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.1 |
23.1 |
23.1 |
0.0 |
0.0 |
0.0 |
23.1 |
95.1 |
23.1 |
0.0 |
0.0 |
0.0 |
23.1 |
23.1 |
95.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.171 |
4.448 |
4.448 |
7.936 |
90.0 |
90.0 |
90.0 |
DFT |
26.332 |
4.489 |
4.489 |
7.839 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.6 |
19.4 |
26.2 |
0.0 |
0.0 |
0.0 |
19.4 |
73.6 |
26.2 |
0.0 |
0.0 |
0.0 |
26.2 |
26.2 |
57.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.461 |
5.612 |
5.612 |
20.048 |
90.0 |
90.0 |
90.0 |
DFT |
38.648 |
5.633 |
5.633 |
19.487 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
19.9 |
5.2 |
13.9 |
0.0 |
0.0 |
0.0 |
5.2 |
19.9 |
13.9 |
0.0 |
0.0 |
0.0 |
13.9 |
13.9 |
23.9 |
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 |
14.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.002 |
6.35 |
6.35 |
6.35 |
90.0 |
90.0 |
90.0 |
DFT |
32.449 |
6.379 |
6.379 |
6.379 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.4 |
46.5 |
46.5 |
-516.1 |
0.0 |
0.0 |
46.5 |
27.4 |
46.5 |
-60.2 |
0.0 |
0.0 |
46.5 |
46.5 |
27.4 |
-60.2 |
0.0 |
0.0 |
-516.1 |
-60.2 |
-60.2 |
-430016.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-430312.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-429719.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.7 |
9.206 |
9.206 |
3.741 |
90.0 |
90.0 |
90.0 |
DFT |
31.434 |
9.296 |
9.296 |
3.638 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.1 |
60.6 |
23.4 |
0.0 |
0.0 |
0.0 |
60.6 |
22.1 |
23.4 |
0.0 |
0.0 |
0.0 |
23.4 |
23.4 |
25.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.125 |
6.976 |
6.976 |
4.579 |
90.0 |
90.0 |
120.0 |
DFT |
24.143 |
6.942 |
6.942 |
4.628 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.3 |
25.0 |
27.6 |
0.0 |
0.0 |
0.0 |
25.0 |
45.3 |
27.6 |
0.0 |
0.0 |
0.0 |
27.6 |
27.6 |
114.4 |
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 |
10.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.545 |
4.544 |
16.263 |
9.389 |
90.0 |
90.0 |
90.0 |
DFT |
38.628 |
4.644 |
16.127 |
9.285 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.9 |
20.6 |
20.6 |
0.0 |
0.0 |
0.0 |
20.6 |
35.9 |
16.0 |
0.0 |
0.0 |
0.0 |
20.6 |
16.0 |
35.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.434 |
4.966 |
4.966 |
9.109 |
90.0 |
90.0 |
90.0 |
DFT |
39.275 |
5.134 |
5.134 |
8.939 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.6 |
17.4 |
19.5 |
0.0 |
0.0 |
0.0 |
17.4 |
29.6 |
19.5 |
0.0 |
0.0 |
0.0 |
19.5 |
19.5 |
54.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.934 |
8.083 |
8.083 |
5.788 |
90.0 |
90.0 |
120.0 |
DFT |
38.662 |
7.771 |
7.771 |
5.914 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.2 |
13.3 |
14.5 |
0.0 |
0.0 |
0.0 |
13.3 |
20.2 |
14.5 |
0.0 |
0.0 |
0.0 |
14.5 |
14.5 |
33.5 |
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 |
3.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.243 |
7.711 |
7.711 |
12.195 |
90.0 |
90.0 |
120.0 |
DFT |
38.761 |
7.677 |
7.677 |
12.149 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.6 |
12.1 |
8.7 |
0.0 |
0.0 |
0.0 |
12.1 |
23.6 |
8.7 |
0.0 |
0.0 |
0.0 |
8.7 |
8.7 |
35.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.017 |
7.63 |
11.382 |
4.204 |
90.0 |
90.0 |
138.24 |
DFT |
26.858 |
9.03 |
9.03 |
3.423 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.6 |
27.3 |
28.8 |
0.0 |
0.0 |
-6.9 |
27.3 |
60.6 |
30.0 |
0.0 |
0.0 |
-6.5 |
28.8 |
30.0 |
67.8 |
0.0 |
0.0 |
5.2 |
0.0 |
0.0 |
0.0 |
16.0 |
-4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.4 |
17.0 |
0.0 |
-6.9 |
-6.5 |
5.2 |
0.0 |
0.0 |
19.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
44.42 |
10.404 |
10.404 |
4.104 |
90.0 |
90.0 |
90.0 |
DFT |
44.192 |
10.391 |
10.391 |
4.093 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.8 |
22.7 |
19.0 |
0.0 |
0.0 |
7.2 |
22.7 |
30.8 |
19.0 |
0.0 |
0.0 |
-7.2 |
19.0 |
19.0 |
39.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
0.0 |
7.2 |
-7.2 |
0.0 |
0.0 |
0.0 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.877 |
5.886 |
5.886 |
9.55 |
90.0 |
90.0 |
120.0 |
DFT |
23.877 |
5.875 |
5.875 |
9.586 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.3 |
20.3 |
29.2 |
0.0 |
0.0 |
0.0 |
20.3 |
95.3 |
29.2 |
0.0 |
0.0 |
0.0 |
29.2 |
29.2 |
79.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.006 |
6.301 |
6.301 |
9.425 |
90.0 |
90.0 |
120.0 |
DFT |
36.724 |
6.326 |
6.326 |
9.538 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.6 |
17.9 |
3.7 |
0.0 |
0.0 |
0.0 |
17.9 |
31.6 |
3.7 |
0.0 |
0.0 |
0.0 |
3.7 |
3.7 |
47.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-60935.6 |
18677.2 |
0.0 |
0.0 |
0.0 |
0.0 |
18677.2 |
33103.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.632 |
8.518 |
8.518 |
8.518 |
90.0 |
90.0 |
90.0 |
DFT |
38.506 |
8.509 |
8.509 |
8.509 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.4 |
16.3 |
16.3 |
0.0 |
0.0 |
0.0 |
16.3 |
23.4 |
16.3 |
0.0 |
0.0 |
0.0 |
16.3 |
16.3 |
23.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.088 |
5.83 |
5.83 |
7.561 |
90.0 |
90.0 |
120.0 |
DFT |
36.361 |
5.779 |
5.779 |
7.544 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.7 |
15.5 |
12.8 |
0.0 |
0.0 |
0.0 |
15.5 |
33.7 |
12.8 |
0.0 |
0.0 |
0.0 |
12.8 |
12.8 |
41.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.9 |
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 |
38.958 |
5.381 |
5.381 |
5.381 |
90.0 |
90.0 |
90.0 |
DFT |
39.251 |
5.395 |
5.395 |
5.395 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.0 |
7.1 |
7.1 |
0.0 |
0.0 |
0.0 |
7.1 |
22.0 |
7.1 |
0.0 |
0.0 |
0.0 |
7.1 |
7.1 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.28 |
3.983 |
3.983 |
9.98 |
90.0 |
90.0 |
120.0 |
DFT |
34.244 |
3.985 |
3.985 |
9.962 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.0 |
24.4 |
24.0 |
0.0 |
0.0 |
0.0 |
24.4 |
27.0 |
24.0 |
0.0 |
0.0 |
0.0 |
24.0 |
24.0 |
52.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.926 |
4.604 |
4.604 |
8.654 |
90.0 |
90.0 |
90.0 |
DFT |
22.908 |
4.591 |
4.591 |
8.696 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.1 |
39.4 |
27.8 |
0.0 |
0.0 |
0.0 |
39.4 |
59.1 |
27.8 |
0.0 |
0.0 |
0.0 |
27.8 |
27.8 |
34.8 |
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 |
39.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.361 |
8.658 |
8.658 |
4.717 |
90.0 |
90.0 |
90.0 |
DFT |
36.553 |
8.584 |
8.584 |
4.961 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.7 |
17.4 |
25.0 |
0.0 |
0.0 |
0.0 |
17.4 |
47.7 |
25.0 |
0.0 |
0.0 |
0.0 |
25.0 |
25.0 |
29.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.6 |
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 |
39.477 |
10.033 |
6.872 |
7.899 |
90.0 |
90.0 |
119.57 |
DFT |
41.721 |
8.404 |
8.404 |
8.186 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.1 |
6.7 |
17.8 |
0.0 |
0.0 |
2.4 |
6.7 |
40.5 |
1.4 |
0.0 |
0.0 |
2.2 |
17.8 |
1.4 |
49.2 |
0.0 |
0.0 |
-6.5 |
0.0 |
0.0 |
0.0 |
5.9 |
-3.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.0 |
17.4 |
0.0 |
2.4 |
2.2 |
-6.5 |
0.0 |
0.0 |
8.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.594 |
6.281 |
4.624 |
9.173 |
90.0 |
76.12 |
111.6 |
DFT |
27.119 |
5.578 |
5.578 |
9.058 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.9 |
24.9 |
19.1 |
5.0 |
-1.6 |
-4.2 |
24.9 |
85.6 |
28.0 |
-7.3 |
-4.3 |
2.8 |
19.1 |
28.0 |
70.8 |
4.9 |
12.5 |
-4.8 |
5.0 |
-7.3 |
4.9 |
28.1 |
-4.3 |
-3.8 |
-1.6 |
-4.3 |
12.5 |
-4.3 |
18.9 |
4.2 |
-4.2 |
2.8 |
-4.8 |
-3.8 |
4.2 |
29.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.066 |
7.835 |
7.835 |
7.835 |
90.0 |
90.0 |
90.0 |
DFT |
29.732 |
7.806 |
7.806 |
7.806 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
8.9 |
31.1 |
31.1 |
0.0 |
0.0 |
0.0 |
31.1 |
8.9 |
31.1 |
0.0 |
0.0 |
0.0 |
31.1 |
31.1 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-219411.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-219411.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-219411.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.878 |
6.56 |
6.56 |
9.821 |
90.0 |
90.0 |
120.0 |
DFT |
22.788 |
6.52 |
6.52 |
9.904 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.3 |
16.5 |
26.5 |
0.0 |
0.0 |
0.0 |
16.5 |
68.3 |
26.5 |
0.0 |
0.0 |
0.0 |
26.5 |
26.5 |
96.4 |
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 |
25.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.721 |
4.334 |
4.334 |
21.914 |
90.0 |
90.0 |
90.0 |
DFT |
25.992 |
3.974 |
3.974 |
26.328 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.2 |
34.9 |
29.1 |
0.0 |
0.0 |
0.0 |
34.9 |
71.2 |
29.1 |
0.0 |
0.0 |
0.0 |
29.1 |
29.1 |
38.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
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 |
30.745 |
3.947 |
3.947 |
3.947 |
90.0 |
90.0 |
90.0 |
DFT |
30.668 |
3.939 |
3.939 |
3.954 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.9 |
22.5 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
41.9 |
22.5 |
0.0 |
0.0 |
0.0 |
22.5 |
22.5 |
41.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.148 |
7.076 |
7.076 |
7.076 |
90.0 |
90.0 |
90.0 |
DFT |
22.508 |
7.115 |
7.115 |
7.115 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.2 |
39.0 |
39.0 |
0.0 |
0.0 |
0.0 |
39.0 |
48.2 |
39.0 |
0.0 |
0.0 |
0.0 |
39.0 |
39.0 |
48.2 |
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 |
-7.6 |