pair-51 (Be-Sn-2022-07-21)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Be |
1.0 |
0.0 |
Sn |
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] |
-3.36455 |
-3.37856 |
icsd-659829-10-[Al2Li3] |
-3.32868 |
-3.3152 |
icsd-639879-01-[In5In4] |
-3.2573 |
-3.26152 |
icsd-409859-01-[La2Sb] |
-3.23877 |
-3.2393 |
icsd-69557-01-[CdI2(hP9)] |
-3.20018 |
-3.20186 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.16761 |
-3.16435 |
icsd-42773-01-[IrGe4] |
-3.15055 |
-3.15444 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-3.14485 |
-3.14489 |
icsd-30446-10-[Fe2B] |
-3.14149 |
-3.13822 |
icsd-260285-10-[UCl3] |
-3.12677 |
-3.1235 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.12316 |
-3.12278 |
icsd-104506-10-[Ni3Sn] |
-3.12129 |
-3.12807 |
icsd-659829-01-[Al2Li3] |
-3.11976 |
-3.14368 |
icsd-97006-01-[InMg2] |
-3.11587 |
-3.11692 |
icsd-239-01-[Cu3Se2] |
-3.11478 |
-3.11811 |
icsd-107998-01-[MoNi4] |
-3.11305 |
-3.1113 |
icsd-97006-10-[InMg2] |
-3.09649 |
-3.09262 |
icsd-239-10-[Cu3Se2] |
-3.09092 |
-3.09033 |
icsd-16606-10-[Nb3Te4] |
-3.08709 |
-3.07394 |
icsd-635642-10-[Hg5Mn2] |
-3.08044 |
-3.09191 |
icsd-248490-10-[Pt2Si] |
-3.06882 |
-3.06614 |
icsd-638227-10-[Fluorite-CaF2] |
-3.06881 |
-3.06585 |
icsd-169457-10-[ZrH2] |
-3.06841 |
-3.06615 |
icsd-648748-10-[Pd4Se] |
-3.06713 |
-3.06769 |
icsd-105521-01-[Al5W] |
-3.0593 |
-3.05949 |
icsd-150584-01-[Fe13Ge3] |
-3.05627 |
-3.04347 |
icsd-107998-10-[MoNi4] |
-3.05515 |
-3.05494 |
icsd-618295-01-[MoC1-x] |
-3.05189 |
-3.05311 |
icsd-649037-10-[Ni3Ti] |
-3.04433 |
-3.04486 |
icsd-639148-10-[NiHg4] |
-3.0356 |
-3.03577 |
icsd-108762-10-[Hg4Pt] |
-3.0356 |
-3.03577 |
icsd-424636-10-[MnGa4] |
-3.03559 |
-3.03577 |
icsd-643301-10-[Au3Cd] |
-3.03161 |
-3.0364 |
icsd-640726-01-[CuSmP2] |
-3.03136 |
-3.0364 |
icsd-416747-10-[Al3Zr] |
-3.0297 |
-3.03638 |
icsd-100654-01-[BiSe] |
-3.02886 |
-3.02833 |
icsd-59586-10-[Pd5Th3] |
-3.02835 |
-3.03106 |
icsd-16606-01-[Nb3Te4] |
-3.02439 |
-3.07472 |
icsd-42773-10-[IrGe4] |
-3.02358 |
-3.06136 |
icsd-73839-01-[Ni3S2] |
-3.02333 |
-3.1072 |
icsd-185626-01-[Al3Ni2] |
-3.01945 |
-3.00691 |
icsd-30446-01-[Fe2B] |
-3.0178 |
-3.02088 |
icsd-185626-10-[Al3Ni2] |
-3.0143 |
-3.03575 |
icsd-69557-10-[CdI2(hP9)] |
-3.01408 |
-3.00333 |
icsd-629406-10-[Cu4Ti3] |
-3.0102 |
-3.00131 |
icsd-106786-01-[Hg2Pt] |
-3.00516 |
-3.00654 |
icsd-648748-01-[Pd4Se] |
-3.00503 |
-3.01605 |
icsd-161109-01-[CoSn] |
-2.99987 |
-3.00066 |
icsd-639227-10-[Si2U3] |
-2.99985 |
-3.00047 |
icsd-103995-10-[Ga3Ti2] |
-2.99915 |
-2.99607 |
icsd-260285-01-[UCl3] |
-2.99768 |
-3.01058 |
icsd-104506-01-[Ni3Sn] |
-2.99762 |
-3.01053 |
icsd-635208-10-[CoGa3] |
-2.99489 |
-3.02401 |
icsd-246555-01-[Co2Nd] |
-2.99165 |
-2.99149 |
icsd-69199-10-[U3Si] |
-2.98766 |
-2.98747 |
icsd-648572-10-[CuInPt2] |
-2.98763 |
-2.98708 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.98763 |
-2.98708 |
icsd-99787-01-[Fe3Pt] |
-2.98756 |
-2.98709 |
icsd-609153-10-[AlPt3] |
-2.98756 |
-2.98741 |
icsd-105948-01-[InNi2] |
-2.98744 |
-2.98156 |
icsd-161133-10-[Fe2Si(HT)] |
-2.98744 |
-2.98156 |
icsd-420250-10-[LiPd2Tl] |
-2.98535 |
-2.98624 |
icsd-105191-10-[Al3Ti] |
-2.98535 |
-2.98624 |
icsd-167735-10-[Ru2B3] |
-2.98185 |
-2.98254 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.9792 |
-2.97906 |
icsd-58607-10-[Au2Ti] |
-2.9792 |
-2.97906 |
icsd-58471-01-[CuZr2] |
-2.9792 |
-2.97904 |
icsd-5258-01-[FeSi2] |
-2.97633 |
-2.97641 |
icsd-629406-01-[Cu4Ti3] |
-2.97502 |
-2.96597 |
icsd-248490-01-[Pt2Si] |
-2.97316 |
-2.97155 |
icsd-638227-01-[Fluorite-CaF2] |
-2.97316 |
-2.97148 |
icsd-169457-01-[ZrH2] |
-2.97311 |
-2.97155 |
icsd-611176-01-[Fe2P] |
-2.96534 |
-2.96883 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.96033 |
-2.96529 |
icsd-639879-10-[In5In4] |
-2.95899 |
-2.95177 |
icsd-635642-01-[Hg5Mn2] |
-2.95686 |
-2.92867 |
icsd-106786-10-[Hg2Pt] |
-2.95459 |
-2.95271 |
icsd-155842-01-[Co5Fe11] |
-2.9448 |
-2.95059 |
icsd-52294-01-[GeTe(supercell)] |
-2.9447 |
-2.946 |
icsd-639037-01-[HgIn] |
-2.9447 |
-2.946 |
icsd-659806-01-[GeTe(subcell)] |
-2.9447 |
-2.946 |
icsd-105726-01-[Pd5Ti3] |
-2.93229 |
-2.93005 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.9319 |
-2.93038 |
icsd-42472-01-[CoO] |
-2.93184 |
-2.93025 |
icsd-181788-01-[NaCl] |
-2.9318 |
-2.93043 |
icsd-58607-01-[Au2Ti] |
-2.93172 |
-2.93088 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.93166 |
-2.93086 |
icsd-58471-10-[CuZr2] |
-2.93129 |
-2.93083 |
icsd-649037-01-[Ni3Ti] |
-2.93029 |
-2.93993 |
icsd-629380-01-[Al3Os2] |
-2.92309 |
-2.92096 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.91935 |
-2.88795 |
icsd-629380-10-[Al3Os2] |
-2.91862 |
-2.92018 |
icsd-16504-10-[CrSi2] |
-2.9094 |
-2.90269 |
icsd-611618-01-[TiAs] |
-2.90937 |
-2.90582 |
icsd-618702-01-[ScTe] |
-2.90914 |
-2.90582 |
icsd-105521-10-[Al5W] |
-2.90882 |
-2.91799 |
icsd-409859-10-[La2Sb] |
-2.89621 |
-2.90088 |
icsd-167735-01-[Ru2B3] |
-2.89599 |
-2.89522 |
icsd-150584-10-[Fe13Ge3] |
-2.89466 |
-2.89509 |
icsd-103995-01-[Ga3Ti2] |
-2.89363 |
-2.89276 |
icsd-105726-10-[Pd5Ti3] |
-2.88495 |
-2.88352 |
icsd-168897-01-[LaI] |
-2.87915 |
-2.88036 |
icsd-626692-01-[Nickeline-NiAs] |
-2.87914 |
-2.88036 |
icsd-640726-10-[CuSmP2] |
-2.84809 |
-2.84383 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.84778 |
-2.82511 |
icsd-189695-01-[CuHg2Ti] |
-2.84778 |
-2.82511 |
icsd-416747-01-[Al3Zr] |
-2.84679 |
-2.84389 |
icsd-643301-01-[Au3Cd] |
-2.84677 |
-2.84391 |
icsd-73839-10-[Ni3S2] |
-2.84652 |
-2.83885 |
icsd-59586-01-[Pd5Th3] |
-2.8455 |
-2.83764 |
icsd-611176-10-[Fe2P] |
-2.84427 |
-2.86808 |
icsd-55492-01-[BaPt] |
-2.84384 |
-2.8371 |
icsd-420250-01-[LiPd2Tl] |
-2.84291 |
-2.84126 |
icsd-105191-01-[Al3Ti] |
-2.84287 |
-2.84127 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.84022 |
-2.84199 |
icsd-99787-10-[Fe3Pt] |
-2.84022 |
-2.84199 |
icsd-648572-01-[CuInPt2] |
-2.84022 |
-2.84199 |
icsd-69199-01-[U3Si] |
-2.83999 |
-2.84065 |
icsd-609153-01-[AlPt3] |
-2.83999 |
-2.84068 |
icsd-155842-10-[Co5Fe11] |
-2.83302 |
-2.82238 |
icsd-635208-01-[CoGa3] |
-2.83275 |
-2.79962 |
icsd-102712-01-[CoU] |
-2.83122 |
-2.83324 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.82186 |
-2.81712 |
icsd-189695-10-[CuHg2Ti] |
-2.82186 |
-2.81712 |
icsd-611457-01-[NbAs] |
-2.81027 |
-2.81462 |
icsd-105636-01-[PbU] |
-2.81026 |
-2.81462 |
icsd-659856-01-[LiPt] |
-2.80974 |
-2.80714 |
icsd-644708-01-[WC] |
-2.80972 |
-2.80714 |
icsd-161133-01-[Fe2Si(HT)] |
-2.80863 |
-2.80571 |
icsd-105948-10-[InNi2] |
-2.80862 |
-2.80571 |
icsd-262070-01-[AlLi(hP8)] |
-2.80518 |
-2.80457 |
icsd-655706-10-[Cu2Te(HT)] |
-2.80374 |
-2.79598 |
icsd-16504-01-[CrSi2] |
-2.79903 |
-2.79658 |
icsd-59508-01-[AuCu] |
-2.79304 |
-2.7933 |
icsd-633467-01-[FeSe(tP2)] |
-2.79304 |
-2.7933 |
icsd-108707-01-[HgMn] |
-2.79304 |
-2.7933 |
icsd-42428-01-[Fe3Pt] |
-2.79279 |
-2.79358 |
icsd-106325-01-[BiIn] |
-2.79271 |
-2.79277 |
icsd-655706-01-[Cu2Te(HT)] |
-2.79168 |
-2.79444 |
icsd-639227-01-[Si2U3] |
-2.7899 |
-2.78793 |
icsd-650527-01-[CsCl] |
-2.78281 |
-2.78285 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.70441 |
-2.70688 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.70352 |
-2.70414 |
icsd-5258-10-[FeSi2] |
-2.63788 |
-2.64007 |
icsd-103775-01-[NaTl] |
-2.5998 |
-2.59831 |
icsd-240119-01-[AlLi] |
-2.59968 |
-2.59853 |
icsd-424636-01-[MnGa4] |
-2.39749 |
-2.39742 |
icsd-108762-01-[Hg4Pt] |
-2.39749 |
-2.39742 |
icsd-639148-01-[NiHg4] |
-2.39749 |
-2.39742 |
icsd-246555-10-[Co2Nd] |
-2.36725 |
-2.37028 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.826 |
7.345 |
7.345 |
7.345 |
63.39 |
116.61 |
116.61 |
DFT |
18.735 |
6.693 |
6.693 |
6.693 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.0 |
39.5 |
41.7 |
-3.3 |
2.0 |
2.4 |
39.5 |
66.1 |
41.4 |
2.3 |
-0.3 |
5.4 |
41.7 |
41.4 |
66.2 |
-2.5 |
4.0 |
-0.9 |
-3.3 |
2.3 |
-2.5 |
19.0 |
2.7 |
1.4 |
2.0 |
-0.3 |
4.0 |
2.7 |
16.3 |
-7.3 |
2.4 |
5.4 |
-0.9 |
1.4 |
-7.3 |
14.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.996 |
6.503 |
6.503 |
4.27 |
90.0 |
90.0 |
147.89 |
DFT |
15.035 |
4.503 |
4.503 |
5.137 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.1 |
71.5 |
52.8 |
0.0 |
0.0 |
-1.8 |
71.5 |
235.0 |
140.0 |
0.0 |
0.0 |
37.2 |
52.8 |
140.0 |
274.6 |
0.0 |
0.0 |
27.4 |
0.0 |
0.0 |
0.0 |
94.9 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
26.1 |
0.0 |
-1.8 |
37.2 |
27.4 |
0.0 |
0.0 |
34.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.632 |
2.973 |
3.955 |
3.42 |
90.0 |
90.0 |
112.07 |
DFT |
18.886 |
3.364 |
3.364 |
3.853 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.6 |
29.1 |
51.1 |
0.0 |
0.0 |
0.0 |
29.1 |
124.2 |
80.6 |
0.0 |
0.0 |
0.0 |
51.1 |
80.6 |
111.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.7 |
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 |
24.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.113 |
5.809 |
5.809 |
3.59 |
90.0 |
90.0 |
90.0 |
DFT |
12.282 |
5.81 |
5.81 |
3.639 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
189.2 |
47.5 |
24.0 |
0.0 |
0.0 |
36.0 |
47.5 |
189.2 |
24.0 |
0.0 |
0.0 |
-36.0 |
24.0 |
24.0 |
159.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
0.0 |
36.0 |
-36.0 |
0.0 |
0.0 |
0.0 |
13.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.812 |
4.598 |
4.598 |
9.39 |
90.0 |
90.0 |
90.0 |
DFT |
23.801 |
4.428 |
4.428 |
9.71 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.0 |
108.0 |
61.4 |
0.0 |
0.0 |
0.0 |
108.0 |
26.0 |
61.4 |
0.0 |
0.0 |
0.0 |
61.4 |
61.4 |
84.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.043 |
3.305 |
3.305 |
3.305 |
90.0 |
90.0 |
90.0 |
DFT |
18.275 |
3.319 |
3.319 |
3.319 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.5 |
72.4 |
72.4 |
0.0 |
0.0 |
0.0 |
72.4 |
34.5 |
72.4 |
0.0 |
0.0 |
0.0 |
72.4 |
72.4 |
34.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.166 |
3.748 |
3.748 |
3.748 |
90.0 |
90.0 |
90.0 |
DFT |
13.126 |
3.745 |
3.745 |
3.745 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
255.2 |
48.9 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
255.2 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
48.9 |
255.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.577 |
3.749 |
3.749 |
5.794 |
90.0 |
90.0 |
90.0 |
DFT |
14.312 |
3.723 |
3.723 |
6.194 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
240.2 |
71.8 |
68.7 |
0.0 |
0.0 |
0.0 |
71.8 |
240.2 |
68.7 |
0.0 |
0.0 |
0.0 |
68.7 |
68.7 |
130.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.117 |
4.555 |
4.555 |
18.601 |
90.0 |
90.0 |
90.0 |
DFT |
24.026 |
4.426 |
4.426 |
19.626 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.3 |
80.1 |
49.5 |
28624.3 |
0.0 |
0.0 |
80.1 |
33.3 |
49.5 |
1450.6 |
0.0 |
0.0 |
49.5 |
49.5 |
65.1 |
23604.7 |
0.0 |
0.0 |
28624.3 |
1450.6 |
23604.7 |
-3157.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33906.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.86 |
5.324 |
5.324 |
5.324 |
90.0 |
90.0 |
90.0 |
DFT |
18.334 |
5.274 |
5.274 |
5.274 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.2 |
19.8 |
20.4 |
0.0 |
0.0 |
0.0 |
19.8 |
99.8 |
19.3 |
0.0 |
0.0 |
0.0 |
20.4 |
19.3 |
106.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.4 |
7.28 |
7.949 |
4.162 |
130.18 |
90.0 |
90.0 |
DFT |
17.559 |
6.937 |
6.937 |
3.649 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
112.3 |
36.9 |
35.1 |
-24.9 |
0.0 |
0.0 |
36.9 |
111.7 |
56.5 |
15.4 |
0.0 |
0.0 |
35.1 |
56.5 |
89.1 |
-16.4 |
0.0 |
0.0 |
-24.9 |
15.4 |
-16.4 |
65.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.4 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.801 |
5.848 |
10.129 |
3.728 |
90.0 |
90.0 |
90.0 |
DFT |
13.236 |
6.169 |
9.168 |
3.745 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.8 |
56.7 |
31.7 |
0.0 |
0.0 |
0.0 |
56.7 |
68.8 |
31.7 |
0.0 |
0.0 |
0.0 |
31.7 |
31.7 |
192.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.159 |
3.992 |
12.77 |
8.177 |
90.0 |
90.0 |
90.0 |
DFT |
22.93 |
4.038 |
12.328 |
8.292 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.5 |
25.0 |
26.8 |
0.0 |
0.0 |
0.0 |
25.0 |
75.8 |
30.1 |
0.0 |
0.0 |
0.0 |
26.8 |
30.1 |
62.0 |
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 |
15.9 |
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 |
23.415 |
4.36 |
4.36 |
7.391 |
90.0 |
90.0 |
90.0 |
DFT |
21.981 |
4.409 |
4.409 |
6.784 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
130.8 |
42.6 |
30.0 |
0.0 |
0.0 |
0.0 |
42.6 |
130.8 |
30.0 |
0.0 |
0.0 |
0.0 |
30.0 |
30.0 |
88.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.854 |
9.096 |
14.935 |
3.197 |
98.31 |
90.0 |
90.0 |
DFT |
25.272 |
8.432 |
14.618 |
3.28 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.1 |
43.8 |
56.2 |
9.1 |
0.0 |
0.0 |
43.8 |
68.7 |
48.8 |
11.9 |
0.0 |
0.0 |
56.2 |
48.8 |
101.2 |
-2.0 |
0.0 |
0.0 |
9.1 |
11.9 |
-2.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
0.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.492 |
7.364 |
7.364 |
8.004 |
90.0 |
90.0 |
120.0 |
DFT |
24.371 |
7.746 |
7.746 |
7.504 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-13478.1 |
45183.7 |
5467.9 |
6765.5 |
-177.1 |
38236.0 |
45183.7 |
-13110.1 |
6646.3 |
-38547.3 |
31958.9 |
-2776.0 |
5467.9 |
6646.3 |
44.6 |
-12020.9 |
12020.9 |
-3786.1 |
6765.5 |
-38547.3 |
-12020.9 |
15.5 |
2.6 |
-31634.4 |
-177.1 |
31958.9 |
12020.9 |
2.6 |
12.4 |
35438.2 |
38236.0 |
-2776.0 |
-3786.1 |
-31634.4 |
35438.2 |
7603.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.251 |
6.839 |
6.839 |
3.595 |
90.0 |
90.0 |
119.56 |
DFT |
15.561 |
6.637 |
6.637 |
3.671 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
180.0 |
116.5 |
83.1 |
0.0 |
0.0 |
13.0 |
116.5 |
200.5 |
85.1 |
0.0 |
0.0 |
5.0 |
83.1 |
85.1 |
203.7 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
21.7 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
15.6 |
0.0 |
13.0 |
5.0 |
1.8 |
0.0 |
0.0 |
32.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.39 |
8.317 |
8.317 |
3.237 |
90.0 |
90.0 |
90.0 |
DFT |
24.331 |
8.54 |
8.54 |
3.336 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.5 |
3.3 |
11.1 |
0.0 |
0.0 |
0.1 |
3.3 |
25.5 |
11.1 |
0.0 |
0.0 |
-0.1 |
11.1 |
11.1 |
51.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
0.0 |
0.1 |
-0.1 |
0.0 |
0.0 |
0.0 |
16.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.85 |
4.324 |
4.324 |
11.005 |
90.0 |
90.0 |
120.0 |
DFT |
15.143 |
4.298 |
4.298 |
11.357 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
212.3 |
68.0 |
68.1 |
0.0 |
0.0 |
0.1 |
68.0 |
212.3 |
68.1 |
0.0 |
0.0 |
0.0 |
68.1 |
68.1 |
170.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
72.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.085 |
6.257 |
3.956 |
8.467 |
90.0 |
90.0 |
108.49 |
DFT |
22.08 |
5.388 |
5.388 |
7.905 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.8 |
24.8 |
19.2 |
0.0 |
0.0 |
-8.0 |
24.8 |
58.3 |
25.7 |
0.0 |
0.0 |
6.3 |
19.2 |
25.7 |
39.7 |
0.0 |
0.0 |
-1.1 |
0.0 |
0.0 |
0.0 |
35225.6 |
35144.5 |
0.0 |
0.0 |
0.0 |
0.0 |
35144.5 |
-105491.1 |
0.0 |
-8.0 |
6.3 |
-1.1 |
0.0 |
0.0 |
17.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.575 |
7.326 |
7.326 |
7.326 |
90.0 |
90.0 |
90.0 |
DFT |
23.77 |
7.245 |
7.245 |
7.245 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.8 |
66.9 |
66.9 |
0.0 |
0.0 |
0.0 |
66.9 |
82.8 |
66.9 |
0.0 |
0.0 |
0.0 |
66.9 |
66.9 |
82.8 |
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 |
-21.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.851 |
4.288 |
4.288 |
8.611 |
90.0 |
90.0 |
120.0 |
DFT |
23.053 |
4.278 |
4.278 |
8.726 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
112.5 |
81.2 |
43.0 |
0.0 |
0.0 |
-0.2 |
81.2 |
112.5 |
43.0 |
0.0 |
0.0 |
0.0 |
43.0 |
43.0 |
125.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.0 |
0.0 |
-0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.268 |
4.596 |
4.596 |
4.596 |
90.0 |
90.0 |
90.0 |
DFT |
23.862 |
4.57 |
4.57 |
4.57 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.7 |
29.6 |
29.6 |
0.0 |
0.0 |
0.0 |
29.6 |
41.7 |
29.6 |
0.0 |
0.0 |
0.0 |
29.6 |
29.6 |
41.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.605 |
3.328 |
3.328 |
7.757 |
90.0 |
90.0 |
120.0 |
DFT |
18.408 |
3.336 |
3.336 |
7.641 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
98.8 |
81.1 |
61.4 |
0.0 |
0.0 |
0.0 |
81.1 |
98.8 |
61.4 |
0.0 |
0.0 |
0.0 |
61.4 |
61.4 |
216.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.016 |
3.715 |
3.715 |
7.544 |
90.0 |
90.0 |
90.0 |
DFT |
13.094 |
3.744 |
3.744 |
7.473 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
223.6 |
75.4 |
40.8 |
0.0 |
0.0 |
0.0 |
75.4 |
223.6 |
40.8 |
0.0 |
0.0 |
0.0 |
40.8 |
40.8 |
224.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-80.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-80.8 |
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 |
19.563 |
7.08 |
7.08 |
3.903 |
90.0 |
90.0 |
90.0 |
DFT |
19.598 |
7.039 |
7.039 |
3.956 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.0 |
67.1 |
40.2 |
0.0 |
0.0 |
0.0 |
67.1 |
59.0 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
40.2 |
94.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.179 |
9.398 |
8.738 |
6.526 |
90.0 |
90.0 |
150.22 |
DFT |
26.128 |
7.595 |
7.595 |
6.276 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.7 |
41.3 |
33.3 |
0.0 |
0.0 |
-7.1 |
41.3 |
65.5 |
38.0 |
0.0 |
0.0 |
-8.6 |
33.3 |
38.0 |
63.0 |
0.0 |
0.0 |
2.7 |
0.0 |
0.0 |
0.0 |
5.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.3 |
0.0 |
-7.1 |
-8.6 |
2.7 |
0.0 |
0.0 |
15.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.94 |
4.547 |
4.547 |
9.374 |
93.08 |
96.55 |
130.86 |
DFT |
14.748 |
4.549 |
4.549 |
7.405 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
130.3 |
72.9 |
54.1 |
-1.3 |
-6.4 |
-15.4 |
72.9 |
99.0 |
38.7 |
6.9 |
-5.8 |
-3.8 |
54.1 |
38.7 |
35.7 |
0.7 |
-1.4 |
-9.0 |
-1.3 |
6.9 |
0.7 |
21.5 |
1.8 |
-2.2 |
-6.4 |
-5.8 |
-1.4 |
1.8 |
18.5 |
-1.3 |
-15.4 |
-3.8 |
-9.0 |
-2.2 |
-1.3 |
22.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.327 |
6.762 |
6.762 |
6.762 |
90.0 |
90.0 |
90.0 |
DFT |
19.481 |
6.78 |
6.78 |
6.78 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.6 |
58.1 |
58.1 |
0.0 |
326931.1 |
0.0 |
58.1 |
21.6 |
58.1 |
0.0 |
232886.0 |
0.0 |
58.1 |
58.1 |
21.6 |
0.0 |
326928.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-461645.6 |
0.0 |
0.0 |
326931.1 |
232886.0 |
326928.3 |
0.0 |
-176904.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
107837.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.882 |
5.888 |
5.888 |
7.399 |
90.0 |
90.0 |
120.0 |
DFT |
13.214 |
5.62 |
5.62 |
7.728 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
100.2 |
81459.2 |
78.6 |
81388.1 |
0.0 |
0.0 |
81459.2 |
162892.1 |
-128156.7 |
81388.0 |
0.0 |
0.0 |
78.6 |
-128156.7 |
197.6 |
-128231.9 |
0.0 |
0.0 |
81388.1 |
81388.0 |
-128231.9 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.163 |
3.586 |
3.586 |
17.62 |
90.0 |
90.0 |
90.0 |
DFT |
13.458 |
3.783 |
3.783 |
15.046 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
178.8 |
45.7 |
51.8 |
0.0 |
0.0 |
0.0 |
45.7 |
178.8 |
51.8 |
0.0 |
0.0 |
0.0 |
51.8 |
51.8 |
101.2 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.885 |
3.138 |
3.138 |
3.632 |
90.0 |
90.0 |
90.0 |
DFT |
18.245 |
3.134 |
3.134 |
3.715 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.3 |
67.3 |
59.0 |
0.0 |
0.0 |
0.0 |
67.3 |
62.3 |
59.0 |
0.0 |
0.0 |
0.0 |
59.0 |
59.0 |
129.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.977 |
6.211 |
6.211 |
6.211 |
90.0 |
90.0 |
90.0 |
DFT |
13.372 |
5.981 |
5.981 |
5.981 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
135.1 |
165.4 |
165.4 |
-134550.8 |
0.0 |
0.0 |
165.4 |
135.1 |
165.4 |
-79444.9 |
0.0 |
0.0 |
165.4 |
165.4 |
135.1 |
-88815.0 |
0.0 |
0.0 |
-134550.8 |
-79444.9 |
-88815.0 |
-64750.1 |
-6454.0 |
-22143.5 |
0.0 |
0.0 |
0.0 |
-6454.0 |
-601.9 |
0.0 |
0.0 |
0.0 |
0.0 |
-22143.5 |
0.0 |
-601.9 |