pair-51 (Li-Ag-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.25 |
-0.1616 |
icsd-188260-01-[Heusler-AlCu2Mn] |
0.25 |
-0.1616 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.1616 |
icsd-420250-10-[LiPd2Tl] |
0.25 |
-0.1616 |
icsd-189695-10-[CuHg2Ti] |
0.375 |
-0.1946 |
icsd-105726-10-[Pd5Ti3] |
0.4 |
-0.2011 |
icsd-629380-01-[Al3Os2] |
0.5 |
-0.2239 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.2239 |
icsd-102712-01-[CoU] |
0.5 |
-0.2239 |
icsd-108707-01-[HgMn] |
0.5 |
-0.2239 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.2239 |
icsd-59508-01-[AuCu] |
0.5 |
-0.2239 |
icsd-106325-01-[BiIn] |
0.5 |
-0.2239 |
icsd-650527-01-[CsCl] |
0.75 |
-0.1522 |
icsd-105191-01-[Al3Ti] |
0.75 |
-0.1522 |
icsd-420250-01-[LiPd2Tl] |
0.8 |
-0.124 |
icsd-107998-10-[MoNi4] |
1.0 |
0.0 |
Ag |
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-105521-10-[Al5W] |
-2.47319 |
-2.47525 |
icsd-107998-10-[MoNi4] |
-2.46722 |
-2.46629 |
icsd-97006-10-[InMg2] |
-2.46477 |
-2.46678 |
icsd-105191-01-[Al3Ti] |
-2.44942 |
-2.44907 |
icsd-420250-01-[LiPd2Tl] |
-2.44942 |
-2.44907 |
icsd-649037-01-[Ni3Ti] |
-2.44484 |
-2.44502 |
icsd-643301-01-[Au3Cd] |
-2.44483 |
-2.44778 |
icsd-416747-01-[Al3Zr] |
-2.44483 |
-2.44778 |
icsd-640726-10-[CuSmP2] |
-2.44482 |
-2.44778 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.44406 |
-2.44412 |
icsd-99787-10-[Fe3Pt] |
-2.44406 |
-2.44412 |
icsd-648572-01-[CuInPt2] |
-2.44406 |
-2.44412 |
icsd-609153-01-[AlPt3] |
-2.44406 |
-2.44443 |
icsd-69199-01-[U3Si] |
-2.44406 |
-2.44453 |
icsd-260285-01-[UCl3] |
-2.44319 |
-2.44332 |
icsd-104506-01-[Ni3Sn] |
-2.44309 |
-2.44364 |
icsd-150584-10-[Fe13Ge3] |
-2.4385 |
-2.4426 |
icsd-189695-01-[CuHg2Ti] |
-2.41643 |
-2.42547 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.41643 |
-2.42547 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.40541 |
-2.40421 |
icsd-155842-10-[Co5Fe11] |
-2.40148 |
-2.40359 |
icsd-105948-01-[InNi2] |
-2.38877 |
-2.38877 |
icsd-161133-10-[Fe2Si(HT)] |
-2.38876 |
-2.38876 |
icsd-42773-10-[IrGe4] |
-2.37947 |
-2.37321 |
icsd-16504-01-[CrSi2] |
-2.37188 |
-2.37043 |
icsd-58607-10-[Au2Ti] |
-2.36078 |
-2.36111 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.3607 |
-2.3611 |
icsd-58471-01-[CuZr2] |
-2.36058 |
-2.36106 |
icsd-105726-01-[Pd5Ti3] |
-2.35621 |
-2.3555 |
icsd-103995-01-[Ga3Ti2] |
-2.34822 |
-2.34782 |
icsd-629380-10-[Al3Os2] |
-2.34264 |
-2.34166 |
icsd-611176-01-[Fe2P] |
-2.3419 |
-2.35047 |
icsd-648748-10-[Pd4Se] |
-2.33598 |
-2.3337 |
icsd-659829-01-[Al2Li3] |
-2.33343 |
-2.33653 |
icsd-69557-10-[CdI2(hP9)] |
-2.33299 |
-2.33295 |
icsd-59586-01-[Pd5Th3] |
-2.32678 |
-2.32445 |
icsd-639879-10-[In5In4] |
-2.32048 |
-2.31922 |
icsd-246555-10-[Co2Nd] |
-2.31531 |
-2.31418 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.30939 |
-2.30848 |
icsd-635642-01-[Hg5Mn2] |
-2.30594 |
-2.2975 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.29438 |
-2.29465 |
icsd-102712-01-[CoU] |
-2.29097 |
-2.29072 |
icsd-106325-01-[BiIn] |
-2.29095 |
-2.29091 |
icsd-650527-01-[CsCl] |
-2.29092 |
-2.29082 |
icsd-633467-01-[FeSe(tP2)] |
-2.29086 |
-2.2907 |
icsd-59508-01-[AuCu] |
-2.29083 |
-2.29071 |
icsd-108707-01-[HgMn] |
-2.29083 |
-2.29071 |
icsd-105636-01-[PbU] |
-2.29072 |
-2.29025 |
icsd-42428-01-[Fe3Pt] |
-2.29065 |
-2.29061 |
icsd-611457-01-[NbAs] |
-2.29058 |
-2.29022 |
icsd-409859-10-[La2Sb] |
-2.28751 |
-2.28821 |
icsd-629406-10-[Cu4Ti3] |
-2.28224 |
-2.28424 |
icsd-30446-01-[Fe2B] |
-2.27781 |
-2.27796 |
icsd-639227-10-[Si2U3] |
-2.27326 |
-2.27561 |
icsd-103775-01-[NaTl] |
-2.26659 |
-2.26709 |
icsd-240119-01-[AlLi] |
-2.26659 |
-2.26721 |
icsd-5258-01-[FeSi2] |
-2.25684 |
-2.25688 |
icsd-618295-01-[MoC1-x] |
-2.25409 |
-2.25467 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.24763 |
-2.2546 |
icsd-644708-01-[WC] |
-2.23172 |
-2.23213 |
icsd-659856-01-[LiPt] |
-2.23171 |
-2.23214 |
icsd-52294-01-[GeTe(supercell)] |
-2.23154 |
-2.2317 |
icsd-639037-01-[HgIn] |
-2.23154 |
-2.2317 |
icsd-659806-01-[GeTe(subcell)] |
-2.23154 |
-2.2317 |
icsd-618702-01-[ScTe] |
-2.22986 |
-2.23111 |
icsd-611618-01-[TiAs] |
-2.22982 |
-2.23109 |
icsd-168897-01-[LaI] |
-2.22815 |
-2.23043 |
icsd-626692-01-[Nickeline-NiAs] |
-2.22815 |
-2.23043 |
icsd-655706-10-[Cu2Te(HT)] |
-2.22592 |
-2.22517 |
icsd-635208-10-[CoGa3] |
-2.21983 |
-2.22462 |
icsd-639879-01-[In5In4] |
-2.21381 |
-2.21397 |
icsd-100654-01-[BiSe] |
-2.20707 |
-2.207 |
icsd-185626-10-[Al3Ni2] |
-2.19583 |
-2.19629 |
icsd-106786-10-[Hg2Pt] |
-2.18371 |
-2.18423 |
icsd-16606-10-[Nb3Te4] |
-2.18206 |
-2.1873 |
icsd-167735-10-[Ru2B3] |
-2.17942 |
-2.18039 |
icsd-629380-01-[Al3Os2] |
-2.17263 |
-2.17346 |
icsd-103995-10-[Ga3Ti2] |
-2.16861 |
-2.16969 |
icsd-239-10-[Cu3Se2] |
-2.16765 |
-2.1676 |
icsd-659829-10-[Al2Li3] |
-2.16171 |
-2.16498 |
icsd-629406-01-[Cu4Ti3] |
-2.16127 |
-2.16423 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.16118 |
-2.16265 |
icsd-262070-01-[AlLi(hP8)] |
-2.15593 |
-2.15583 |
icsd-248490-10-[Pt2Si] |
-2.14452 |
-2.1442 |
icsd-169457-10-[ZrH2] |
-2.14449 |
-2.14413 |
icsd-638227-10-[Fluorite-CaF2] |
-2.14442 |
-2.14417 |
icsd-105726-10-[Pd5Ti3] |
-2.14238 |
-2.14278 |
icsd-16606-01-[Nb3Te4] |
-2.14018 |
-2.13925 |
icsd-59586-10-[Pd5Th3] |
-2.13823 |
-2.14428 |
icsd-639227-01-[Si2U3] |
-2.13538 |
-2.13707 |
icsd-73839-10-[Ni3S2] |
-2.11354 |
-2.12047 |
icsd-185626-01-[Al3Ni2] |
-2.09765 |
-2.09554 |
icsd-55492-01-[BaPt] |
-2.09571 |
-2.09666 |
icsd-58607-01-[Au2Ti] |
-2.09219 |
-2.09255 |
icsd-58471-10-[CuZr2] |
-2.09184 |
-2.09248 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.09183 |
-2.09247 |
icsd-639148-10-[NiHg4] |
-2.09036 |
-2.09052 |
icsd-108762-10-[Hg4Pt] |
-2.09036 |
-2.09052 |
icsd-424636-10-[MnGa4] |
-2.09036 |
-2.09052 |
icsd-16504-10-[CrSi2] |
-2.08561 |
-2.08614 |
icsd-611176-10-[Fe2P] |
-2.08555 |
-2.08447 |
icsd-161133-01-[Fe2Si(HT)] |
-2.07418 |
-2.07469 |
icsd-105948-10-[InNi2] |
-2.07417 |
-2.07468 |
icsd-30446-10-[Fe2B] |
-2.06594 |
-2.06702 |
icsd-155842-01-[Co5Fe11] |
-2.05666 |
-2.05485 |
icsd-239-01-[Cu3Se2] |
-2.04335 |
-2.0452 |
icsd-42472-01-[CoO] |
-2.03246 |
-2.03389 |
icsd-181788-01-[NaCl] |
-2.03234 |
-2.03388 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.02394 |
-2.02776 |
icsd-409859-01-[La2Sb] |
-2.02357 |
-2.02281 |
icsd-69557-01-[CdI2(hP9)] |
-2.02184 |
-2.02237 |
icsd-5258-10-[FeSi2] |
-2.02035 |
-2.01921 |
icsd-635642-10-[Hg5Mn2] |
-2.00752 |
-2.01277 |
icsd-189695-10-[CuHg2Ti] |
-1.99587 |
-1.99515 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.99585 |
-1.99515 |
icsd-420250-10-[LiPd2Tl] |
-1.99568 |
-1.99512 |
icsd-105191-10-[Al3Ti] |
-1.99568 |
-1.99512 |
icsd-106786-01-[Hg2Pt] |
-1.99302 |
-1.9936 |
icsd-260285-10-[UCl3] |
-1.99178 |
-1.98957 |
icsd-104506-10-[Ni3Sn] |
-1.99177 |
-1.98949 |
icsd-649037-10-[Ni3Ti] |
-1.98895 |
-1.98547 |
icsd-640726-01-[CuSmP2] |
-1.9884 |
-1.98826 |
icsd-416747-10-[Al3Zr] |
-1.98838 |
-1.98826 |
icsd-643301-10-[Au3Cd] |
-1.98835 |
-1.98826 |
icsd-69199-10-[U3Si] |
-1.98074 |
-1.98102 |
icsd-609153-10-[AlPt3] |
-1.98072 |
-1.98109 |
icsd-648572-10-[CuInPt2] |
-1.9807 |
-1.98094 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.9807 |
-1.98094 |
icsd-99787-01-[Fe3Pt] |
-1.98069 |
-1.98093 |
icsd-161109-01-[CoSn] |
-1.97525 |
-1.95411 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.97429 |
-1.97446 |
icsd-655706-01-[Cu2Te(HT)] |
-1.97027 |
-1.97023 |
icsd-246555-01-[Co2Nd] |
-1.94348 |
-1.94369 |
icsd-169457-01-[ZrH2] |
-1.92655 |
-1.92599 |
icsd-248490-01-[Pt2Si] |
-1.92655 |
-1.92599 |
icsd-638227-01-[Fluorite-CaF2] |
-1.92655 |
-1.92596 |
icsd-73839-01-[Ni3S2] |
-1.92346 |
-1.93608 |
icsd-107998-01-[MoNi4] |
-1.91851 |
-1.92026 |
icsd-635208-01-[CoGa3] |
-1.89807 |
-1.90209 |
icsd-150584-01-[Fe13Ge3] |
-1.89168 |
-1.89309 |
icsd-648748-01-[Pd4Se] |
-1.87276 |
-1.87321 |
icsd-42773-01-[IrGe4] |
-1.85892 |
-1.8635 |
icsd-105521-01-[Al5W] |
-1.85699 |
-1.86051 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.85549 |
-1.85549 |
icsd-167735-01-[Ru2B3] |
-1.8549 |
-1.85514 |
icsd-97006-01-[InMg2] |
-1.76188 |
-1.76055 |
icsd-424636-01-[MnGa4] |
-1.75642 |
-1.7574 |
icsd-108762-01-[Hg4Pt] |
-1.75642 |
-1.7574 |
icsd-639148-01-[NiHg4] |
-1.75642 |
-1.7574 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.60615 |
-1.61293 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.007 |
6.35 |
6.35 |
6.35 |
90.0 |
90.0 |
90.0 |
DFT |
15.981 |
6.347 |
6.347 |
6.347 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
39.6 |
39.6 |
0.0 |
0.0 |
0.0 |
39.6 |
49.1 |
39.6 |
0.0 |
0.0 |
0.0 |
39.6 |
39.6 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
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 |
16.358 |
4.546 |
4.546 |
5.485 |
90.0 |
90.0 |
120.0 |
DFT |
16.98 |
4.614 |
4.614 |
5.527 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.3 |
32.4 |
11.2 |
0.0 |
0.0 |
0.0 |
32.4 |
75.3 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
11.2 |
63.6 |
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 |
21.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.637 |
2.95 |
2.95 |
4.416 |
90.0 |
90.0 |
120.0 |
DFT |
16.684 |
2.945 |
2.945 |
4.443 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.9 |
44.1 |
20.4 |
0.0 |
0.0 |
0.0 |
44.1 |
55.9 |
20.4 |
0.0 |
0.0 |
0.0 |
20.4 |
20.4 |
47.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.137 |
6.337 |
6.337 |
4.267 |
90.0 |
90.0 |
90.0 |
DFT |
17.46 |
6.456 |
6.456 |
4.189 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.7 |
10.7 |
14.9 |
0.0 |
0.0 |
-10.1 |
10.7 |
27.7 |
14.9 |
0.0 |
0.0 |
10.1 |
14.9 |
14.9 |
28.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
-10.1 |
10.1 |
0.0 |
0.0 |
0.0 |
16.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.017 |
4.059 |
4.059 |
8.261 |
90.0 |
90.0 |
90.0 |
DFT |
17.059 |
4.082 |
4.082 |
8.19 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.8 |
69.8 |
62.2 |
0.0 |
0.0 |
0.0 |
69.8 |
95.8 |
62.2 |
0.0 |
0.0 |
0.0 |
62.2 |
62.2 |
89.8 |
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 |
38.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.007 |
3.175 |
3.175 |
3.175 |
90.0 |
90.0 |
90.0 |
DFT |
16.102 |
3.182 |
3.182 |
3.182 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
39.6 |
39.6 |
0.0 |
0.0 |
0.0 |
39.6 |
49.1 |
39.6 |
0.0 |
0.0 |
0.0 |
39.6 |
39.6 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
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 |
16.759 |
4.062 |
4.062 |
4.062 |
90.0 |
90.0 |
90.0 |
DFT |
17.076 |
4.088 |
4.088 |
4.088 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.5 |
15.8 |
15.8 |
0.0 |
0.0 |
0.0 |
15.8 |
35.5 |
15.8 |
0.0 |
0.0 |
0.0 |
15.8 |
15.8 |
35.5 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.05 |
2.881 |
4.522 |
7.85 |
90.0 |
90.0 |
90.0 |
DFT |
18.06 |
3.871 |
3.871 |
7.23 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.0 |
16.9 |
18.9 |
0.0 |
0.0 |
0.0 |
16.9 |
44.9 |
8.7 |
0.0 |
0.0 |
0.0 |
18.9 |
8.7 |
43.4 |
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 |
2331.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.12 |
4.08 |
4.08 |
16.456 |
90.0 |
90.0 |
90.0 |
DFT |
17.083 |
4.089 |
4.089 |
16.345 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.9 |
66.3 |
58.8 |
0.0 |
0.0 |
0.0 |
66.3 |
82.9 |
58.8 |
0.0 |
0.0 |
0.0 |
58.8 |
58.8 |
78.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.52 |
5.094 |
5.094 |
5.094 |
90.0 |
90.0 |
90.0 |
DFT |
16.411 |
5.082 |
5.082 |
5.082 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.7 |
47.9 |
47.9 |
0.0 |
0.0 |
0.0 |
47.9 |
35.7 |
47.9 |
0.0 |
0.0 |
0.0 |
47.9 |
47.9 |
35.7 |
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 |
9.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.721 |
7.541 |
7.541 |
3.116 |
90.0 |
90.0 |
90.0 |
DFT |
17.542 |
7.636 |
7.636 |
3.009 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.2 |
24.5 |
31.7 |
0.0 |
0.0 |
0.0 |
24.5 |
45.2 |
31.7 |
0.0 |
0.0 |
0.0 |
31.7 |
31.7 |
43.2 |
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 |
17.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.842 |
5.768 |
5.768 |
4.676 |
90.0 |
90.0 |
120.0 |
DFT |
17.107 |
5.792 |
5.792 |
4.71 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
44.2 |
18.9 |
5.0 |
0.0 |
0.0 |
0.0 |
18.9 |
44.2 |
5.0 |
0.0 |
0.0 |
0.0 |
5.0 |
5.0 |
43.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.303 |
2.938 |
13.829 |
7.665 |
90.0 |
90.0 |
90.0 |
DFT |
17.183 |
2.867 |
13.827 |
7.801 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.6 |
49.7 |
36.9 |
0.0 |
0.0 |
0.0 |
49.7 |
90.0 |
44.6 |
0.0 |
0.0 |
0.0 |
36.9 |
44.6 |
89.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.1 |
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 |
12.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.746 |
3.988 |
3.988 |
6.694 |
90.0 |
90.0 |
90.0 |
DFT |
17.472 |
3.93 |
3.93 |
6.789 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.4 |
45.0 |
28.0 |
0.0 |
0.0 |
0.0 |
45.0 |
55.4 |
28.0 |
0.0 |
0.0 |
0.0 |
28.0 |
28.0 |
67.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-49.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-49.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.216 |
5.807 |
5.807 |
4.717 |
90.0 |
90.0 |
120.0 |
DFT |
17.113 |
5.768 |
5.768 |
4.752 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.6 |
60.4 |
44.4 |
0.0 |
0.0 |
0.0 |
60.4 |
107.6 |
44.4 |
0.0 |
0.0 |
0.0 |
44.4 |
44.4 |
115.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.15 |
5.8 |
5.8 |
9.42 |
90.0 |
90.0 |
120.0 |
DFT |
17.053 |
5.769 |
5.769 |
9.468 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
106.8 |
58.6 |
45.0 |
0.0 |
0.0 |
0.0 |
58.6 |
106.8 |
45.0 |
0.0 |
0.0 |
0.0 |
45.0 |
45.0 |
127.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.898 |
7.766 |
7.766 |
2.912 |
90.0 |
90.0 |
120.0 |
DFT |
16.965 |
7.865 |
7.865 |
2.85 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
18.3 |
18.3 |
0.0 |
0.0 |
0.0 |
18.3 |
49.1 |
18.3 |
0.0 |
0.0 |
0.0 |
18.3 |
18.3 |
73.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.415 |
6.502 |
6.502 |
4.12 |
90.0 |
90.0 |
90.0 |
DFT |
17.286 |
6.503 |
6.503 |
4.087 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.9 |
54.1 |
65.4 |
0.0 |
0.0 |
-14.0 |
54.1 |
95.9 |
65.4 |
0.0 |
0.0 |
14.0 |
65.4 |
65.4 |
90.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.1 |
0.0 |
-14.0 |
14.0 |
0.0 |
0.0 |
0.0 |
29.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.597 |
5.047 |
5.047 |
9.029 |
90.0 |
90.0 |
120.0 |
DFT |
15.826 |
5.208 |
5.208 |
8.086 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.3 |
28.0 |
6.2 |
0.0 |
0.0 |
0.0 |
28.0 |
40.3 |
6.2 |
0.0 |
0.0 |
0.0 |
6.2 |
6.2 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.045 |
4.942 |
4.942 |
7.253 |
90.0 |
90.0 |
120.0 |
DFT |
17.021 |
4.957 |
4.957 |
7.198 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.4 |
53.6 |
27.7 |
0.0 |
0.0 |
0.0 |
53.6 |
85.4 |
27.7 |
0.0 |
0.0 |
0.0 |
27.7 |
27.7 |
94.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-21.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.465 |
6.538 |
6.538 |
6.538 |
90.0 |
90.0 |
90.0 |
DFT |
17.297 |
6.517 |
6.517 |
6.517 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.8 |
68.7 |
68.7 |
0.0 |
0.0 |
0.0 |
68.7 |
63.8 |
68.7 |
0.0 |
0.0 |
0.0 |
68.7 |
68.7 |
63.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.945 |
4.567 |
4.567 |
5.629 |
90.0 |
90.0 |
120.0 |
DFT |
16.74 |
4.552 |
4.552 |
5.596 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.3 |
34.8 |
39.8 |
0.0 |
0.0 |
0.0 |
34.8 |
71.3 |
39.8 |
0.0 |
0.0 |
0.0 |
39.8 |
39.8 |
123.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.128 |
4.092 |
4.092 |
4.092 |
90.0 |
90.0 |
90.0 |
DFT |
17.084 |
4.088 |
4.088 |
4.088 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.9 |
55.6 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
77.9 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
55.6 |
77.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.588 |
2.954 |
2.954 |
8.778 |
90.0 |
90.0 |
120.0 |
DFT |
16.687 |
2.943 |
2.943 |
8.897 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.1 |
46.3 |
27.0 |
0.0 |
0.0 |
0.0 |
46.3 |
59.0 |
27.0 |
0.0 |
0.0 |
0.0 |
27.0 |
27.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.356 |
4.523 |
4.523 |
6.396 |
90.0 |
90.0 |
90.0 |
DFT |
16.826 |
4.199 |
4.199 |
7.634 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.1 |
15.0 |
37.5 |
0.0 |
0.0 |
0.0 |
15.0 |
66.1 |
37.5 |
0.0 |
0.0 |
0.0 |
37.5 |
37.5 |
43.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.453 |
7.383 |
7.383 |
3.019 |
90.0 |
90.0 |
90.0 |
DFT |
16.354 |
7.401 |
7.401 |
2.986 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-4431.3 |
-2197.4 |
-24335.4 |
0.0 |
0.0 |
-4.8 |
-2197.4 |
59.4 |
44.3 |
0.0 |
0.0 |
0.0 |
-24335.4 |
44.3 |
65.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
0.0 |
-4.8 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.155 |
5.561 |
5.561 |
9.032 |
90.0 |
90.0 |
120.0 |
DFT |
19.77 |
5.538 |
5.538 |
8.932 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-12.1 |
36.2 |
36274.8 |
-0.3 |
-0.5 |
15.7 |
36.2 |
-26.7 |
36268.0 |
22.3 |
0.4 |
-5999.0 |
36274.8 |
36268.0 |
40555.3 |
0.0 |
0.0 |
0.0 |
-0.3 |
22.3 |
0.0 |
3.0 |
0.0 |
0.0 |
-0.5 |
0.4 |
0.0 |
0.0 |
3.0 |
0.0 |
15.7 |
-5999.0 |
0.0 |
0.0 |
0.0 |
17.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.39 |
4.9 |
4.9 |
7.095 |
90.0 |
90.0 |
120.0 |
DFT |
16.462 |
4.902 |
4.902 |
7.12 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.9 |
25.9 |
14.3 |
0.0 |
0.0 |
0.0 |
25.9 |
57.9 |
14.3 |
0.0 |
0.0 |
0.0 |
14.3 |
14.3 |
70.8 |
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 |
16.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.962 |
6.474 |
6.474 |
6.474 |
90.0 |
90.0 |
90.0 |
DFT |
16.982 |
6.477 |
6.477 |
6.477 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.9 |
58.2 |
58.2 |
0.0 |
0.0 |
0.0 |
58.2 |
58.9 |
58.2 |
0.0 |
0.0 |
0.0 |
58.2 |
58.2 |
58.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.634 |
5.751 |
5.751 |
9.293 |
90.0 |
90.0 |
120.0 |
DFT |
17.047 |
5.784 |
5.784 |
9.412 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.3 |
18.5 |
8.9 |
0.0 |
0.0 |
0.0 |
18.5 |
47.3 |
8.9 |
0.0 |
0.0 |
0.0 |
8.9 |
8.9 |
52.1 |
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 |
14.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.727 |
4.153 |
4.153 |
15.518 |
90.0 |
90.0 |
90.0 |
DFT |
16.888 |
4.115 |
4.115 |
15.959 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.9 |
14.9 |
19.2 |
0.0 |
0.0 |
0.0 |
14.9 |
37.9 |
19.2 |
0.0 |
0.0 |
0.0 |
19.2 |
19.2 |
27.5 |
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 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.007 |
3.175 |
3.175 |
3.175 |
90.0 |
90.0 |
90.0 |
DFT |
16.042 |
3.199 |
3.199 |
3.135 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
39.6 |
39.6 |
0.0 |
0.0 |
0.0 |
39.6 |
49.1 |
39.6 |
0.0 |
0.0 |
0.0 |
39.6 |
39.6 |
49.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.6 |
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 |
16.356 |
6.396 |
6.396 |
6.396 |
90.0 |
90.0 |
90.0 |
DFT |
16.942 |
6.472 |
6.472 |
6.472 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.6 |
37.5 |
37.5 |
0.0 |
0.0 |
0.0 |
37.5 |
43.6 |
37.5 |
0.0 |
0.0 |
0.0 |
37.5 |
37.5 |
43.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |