pair-50 (Ca-La-2022-10-13)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Ca |
0.8 |
-0.0058 |
icsd-167735-10-[Ru2B3] |
1.0 |
0.0 |
La |
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-97006-10-[InMg2] |
-3.93086 |
-3.93929 |
icsd-58745-01-[Fe6Ge6Mg] |
-3.88541 |
-3.86558 |
icsd-105521-10-[Al5W] |
-3.80735 |
-3.80768 |
icsd-167735-10-[Ru2B3] |
-3.75619 |
-3.73685 |
icsd-107998-10-[MoNi4] |
-3.72251 |
-3.72708 |
icsd-150584-10-[Fe13Ge3] |
-3.71476 |
-3.68384 |
icsd-42773-10-[IrGe4] |
-3.59976 |
-3.60652 |
icsd-643301-01-[Au3Cd] |
-3.59366 |
-3.59452 |
icsd-640726-10-[CuSmP2] |
-3.59366 |
-3.59452 |
icsd-416747-01-[Al3Zr] |
-3.59366 |
-3.59452 |
icsd-69199-01-[U3Si] |
-3.59322 |
-3.59475 |
icsd-609153-01-[AlPt3] |
-3.59321 |
-3.59474 |
icsd-648572-01-[CuInPt2] |
-3.59321 |
-3.59472 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.59321 |
-3.59472 |
icsd-99787-10-[Fe3Pt] |
-3.59321 |
-3.59472 |
icsd-648748-10-[Pd4Se] |
-3.59297 |
-3.5976 |
icsd-649037-01-[Ni3Ti] |
-3.59279 |
-3.59284 |
icsd-105191-01-[Al3Ti] |
-3.59224 |
-3.59413 |
icsd-420250-01-[LiPd2Tl] |
-3.59224 |
-3.59414 |
icsd-260285-01-[UCl3] |
-3.5892 |
-3.57673 |
icsd-104506-01-[Ni3Sn] |
-3.58903 |
-3.57673 |
icsd-189695-01-[CuHg2Ti] |
-3.54534 |
-3.54037 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.54534 |
-3.54037 |
icsd-155842-10-[Co5Fe11] |
-3.4443 |
-3.44266 |
icsd-58607-10-[Au2Ti] |
-3.44121 |
-3.4415 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.44117 |
-3.44152 |
icsd-58471-01-[CuZr2] |
-3.44056 |
-3.44165 |
icsd-69557-10-[CdI2(hP9)] |
-3.42634 |
-3.42255 |
icsd-611176-01-[Fe2P] |
-3.40712 |
-3.39528 |
icsd-105948-01-[InNi2] |
-3.33461 |
-3.33284 |
icsd-161133-10-[Fe2Si(HT)] |
-3.33461 |
-3.33284 |
icsd-16504-01-[CrSi2] |
-3.32594 |
-3.33193 |
icsd-105726-01-[Pd5Ti3] |
-3.3253 |
-3.3257 |
icsd-635642-01-[Hg5Mn2] |
-3.32135 |
-3.30147 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.31782 |
-3.31714 |
icsd-246555-10-[Co2Nd] |
-3.31499 |
-3.30343 |
icsd-629380-10-[Al3Os2] |
-3.25612 |
-3.25638 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.24612 |
-3.25046 |
icsd-409859-10-[La2Sb] |
-3.23573 |
-3.23653 |
icsd-629406-10-[Cu4Ti3] |
-3.23318 |
-3.22179 |
icsd-103995-01-[Ga3Ti2] |
-3.22644 |
-3.22368 |
icsd-5258-01-[FeSi2] |
-3.21755 |
-3.21825 |
icsd-659829-01-[Al2Li3] |
-3.21329 |
-3.19804 |
icsd-635208-10-[CoGa3] |
-3.21042 |
-3.21464 |
icsd-59586-01-[Pd5Th3] |
-3.19783 |
-3.20247 |
icsd-30446-01-[Fe2B] |
-3.18636 |
-3.18579 |
icsd-239-10-[Cu3Se2] |
-3.1388 |
-3.1392 |
icsd-655706-10-[Cu2Te(HT)] |
-3.13568 |
-3.13599 |
icsd-639879-10-[In5In4] |
-3.11212 |
-3.10751 |
icsd-639227-10-[Si2U3] |
-3.08468 |
-3.08939 |
icsd-100654-01-[BiSe] |
-3.02768 |
-3.02362 |
icsd-55492-01-[BaPt] |
-3.01047 |
-3.0147 |
icsd-52294-01-[GeTe(supercell)] |
-3.00996 |
-3.00718 |
icsd-659806-01-[GeTe(subcell)] |
-3.00996 |
-3.00718 |
icsd-639037-01-[HgIn] |
-3.00996 |
-3.00718 |
icsd-618702-01-[ScTe] |
-3.0093 |
-3.00182 |
icsd-611618-01-[TiAs] |
-3.00929 |
-3.00182 |
icsd-659856-01-[LiPt] |
-3.00919 |
-3.01113 |
icsd-644708-01-[WC] |
-3.00919 |
-3.01113 |
icsd-168897-01-[LaI] |
-3.00867 |
-2.99756 |
icsd-626692-01-[Nickeline-NiAs] |
-3.00867 |
-2.99756 |
icsd-424636-10-[MnGa4] |
-3.00178 |
-3.0047 |
icsd-639148-10-[NiHg4] |
-3.00178 |
-3.0047 |
icsd-108762-10-[Hg4Pt] |
-3.00178 |
-3.0047 |
icsd-102712-01-[CoU] |
-2.9753 |
-2.98158 |
icsd-650527-01-[CsCl] |
-2.97526 |
-2.98156 |
icsd-42428-01-[Fe3Pt] |
-2.97159 |
-2.97055 |
icsd-106325-01-[BiIn] |
-2.97159 |
-2.97049 |
icsd-108707-01-[HgMn] |
-2.97157 |
-2.97052 |
icsd-59508-01-[AuCu] |
-2.97157 |
-2.97053 |
icsd-633467-01-[FeSe(tP2)] |
-2.97157 |
-2.97053 |
icsd-105636-01-[PbU] |
-2.95808 |
-2.95801 |
icsd-611457-01-[NbAs] |
-2.95807 |
-2.95801 |
icsd-240119-01-[AlLi] |
-2.95703 |
-2.96294 |
icsd-103775-01-[NaTl] |
-2.95703 |
-2.96298 |
icsd-618295-01-[MoC1-x] |
-2.94441 |
-2.93564 |
icsd-629406-01-[Cu4Ti3] |
-2.88237 |
-2.86981 |
icsd-185626-10-[Al3Ni2] |
-2.87566 |
-2.87237 |
icsd-16606-01-[Nb3Te4] |
-2.86912 |
-2.86558 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.85209 |
-2.85164 |
icsd-106786-10-[Hg2Pt] |
-2.85052 |
-2.88958 |
icsd-639879-01-[In5In4] |
-2.84524 |
-2.8447 |
icsd-16606-10-[Nb3Te4] |
-2.83901 |
-2.83272 |
icsd-262070-01-[AlLi(hP8)] |
-2.81451 |
-2.81111 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.81145 |
-2.77801 |
icsd-629380-01-[Al3Os2] |
-2.75993 |
-2.75757 |
icsd-73839-10-[Ni3S2] |
-2.75506 |
-2.73208 |
icsd-659829-10-[Al2Li3] |
-2.75075 |
-2.74946 |
icsd-103995-10-[Ga3Ti2] |
-2.74669 |
-2.74992 |
icsd-169457-10-[ZrH2] |
-2.73081 |
-2.75578 |
icsd-638227-10-[Fluorite-CaF2] |
-2.73073 |
-2.75578 |
icsd-248490-10-[Pt2Si] |
-2.73073 |
-2.75574 |
icsd-105726-10-[Pd5Ti3] |
-2.69726 |
-2.7024 |
icsd-639227-01-[Si2U3] |
-2.67652 |
-2.67726 |
icsd-69557-01-[CdI2(hP9)] |
-2.64082 |
-2.64072 |
icsd-59586-10-[Pd5Th3] |
-2.64016 |
-2.64773 |
icsd-58607-01-[Au2Ti] |
-2.62216 |
-2.62206 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.62198 |
-2.62204 |
icsd-58471-10-[CuZr2] |
-2.62168 |
-2.62206 |
icsd-611176-10-[Fe2P] |
-2.56395 |
-2.57428 |
icsd-155842-01-[Co5Fe11] |
-2.56185 |
-2.55997 |
icsd-105948-10-[InNi2] |
-2.5471 |
-2.53632 |
icsd-161133-01-[Fe2Si(HT)] |
-2.5471 |
-2.53632 |
icsd-16504-10-[CrSi2] |
-2.52028 |
-2.54918 |
icsd-5258-10-[FeSi2] |
-2.50906 |
-2.50731 |
icsd-185626-01-[Al3Ni2] |
-2.50687 |
-2.51373 |
icsd-161109-01-[CoSn] |
-2.48884 |
-2.5019 |
icsd-30446-10-[Fe2B] |
-2.48589 |
-2.4887 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.44322 |
-2.44831 |
icsd-181788-01-[NaCl] |
-2.44297 |
-2.45782 |
icsd-42472-01-[CoO] |
-2.4429 |
-2.45786 |
icsd-239-01-[Cu3Se2] |
-2.44194 |
-2.44321 |
icsd-246555-01-[Co2Nd] |
-2.43584 |
-2.43389 |
icsd-416747-10-[Al3Zr] |
-2.4227 |
-2.4229 |
icsd-643301-10-[Au3Cd] |
-2.42255 |
-2.42289 |
icsd-640726-01-[CuSmP2] |
-2.42234 |
-2.42285 |
icsd-260285-10-[UCl3] |
-2.41601 |
-2.42206 |
icsd-104506-10-[Ni3Sn] |
-2.41601 |
-2.42207 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.41214 |
-2.41375 |
icsd-105191-10-[Al3Ti] |
-2.41206 |
-2.4137 |
icsd-420250-10-[LiPd2Tl] |
-2.41205 |
-2.4137 |
icsd-189695-10-[CuHg2Ti] |
-2.41189 |
-2.41369 |
icsd-649037-10-[Ni3Ti] |
-2.40682 |
-2.40476 |
icsd-609153-10-[AlPt3] |
-2.39758 |
-2.39071 |
icsd-648572-10-[CuInPt2] |
-2.39758 |
-2.3907 |
icsd-99787-01-[Fe3Pt] |
-2.39757 |
-2.39071 |
icsd-69199-10-[U3Si] |
-2.39757 |
-2.3907 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.39757 |
-2.3907 |
icsd-635642-10-[Hg5Mn2] |
-2.3952 |
-2.39646 |
icsd-409859-01-[La2Sb] |
-2.39317 |
-2.42029 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.38795 |
-2.3874 |
icsd-655706-01-[Cu2Te(HT)] |
-2.38787 |
-2.3887 |
icsd-167735-01-[Ru2B3] |
-2.34437 |
-2.34232 |
icsd-73839-01-[Ni3S2] |
-2.30166 |
-2.30602 |
icsd-107998-01-[MoNi4] |
-2.30109 |
-2.29528 |
icsd-150584-01-[Fe13Ge3] |
-2.28507 |
-2.28673 |
icsd-105521-01-[Al5W] |
-2.23217 |
-2.23355 |
icsd-106786-01-[Hg2Pt] |
-2.22434 |
-2.24686 |
icsd-42773-01-[IrGe4] |
-2.19438 |
-2.20001 |
icsd-635208-01-[CoGa3] |
-2.16904 |
-2.16461 |
icsd-97006-01-[InMg2] |
-2.11544 |
-2.1162 |
icsd-648748-01-[Pd4Se] |
-2.11422 |
-2.11789 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.08809 |
-2.0612 |
icsd-638227-01-[Fluorite-CaF2] |
-2.02831 |
-1.97332 |
icsd-169457-01-[ZrH2] |
-2.02801 |
-1.97327 |
icsd-248490-01-[Pt2Si] |
-2.02798 |
-1.97326 |
icsd-424636-01-[MnGa4] |
-1.79791 |
-1.79876 |
icsd-639148-01-[NiHg4] |
-1.79791 |
-1.79876 |
icsd-108762-01-[Hg4Pt] |
-1.79791 |
-1.79876 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.455 |
8.65 |
8.65 |
8.65 |
90.0 |
90.0 |
90.0 |
DFT |
39.397 |
8.574 |
8.574 |
8.574 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.8 |
56.7 |
56.7 |
0.0 |
0.0 |
0.0 |
56.7 |
68.8 |
56.7 |
0.0 |
0.0 |
0.0 |
56.7 |
56.7 |
68.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.021 |
6.195 |
6.195 |
7.405 |
90.0 |
90.0 |
120.0 |
DFT |
40.246 |
6.15 |
6.15 |
7.372 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.1 |
31.2 |
18.2 |
0.0 |
0.0 |
0.0 |
31.2 |
58.1 |
18.2 |
0.0 |
0.0 |
0.0 |
18.2 |
18.2 |
64.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.79 |
3.75 |
3.75 |
6.369 |
90.0 |
90.0 |
120.0 |
DFT |
38.892 |
3.767 |
3.767 |
6.33 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.1 |
41.9 |
22.0 |
0.0 |
0.0 |
0.0 |
41.9 |
48.1 |
22.0 |
0.0 |
0.0 |
0.0 |
22.0 |
22.0 |
70.9 |
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 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.115 |
8.637 |
8.637 |
5.512 |
90.0 |
90.0 |
90.0 |
DFT |
41.114 |
8.512 |
8.512 |
5.674 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.2 |
22.0 |
27.2 |
0.0 |
0.0 |
-8.7 |
22.0 |
37.2 |
27.2 |
0.0 |
0.0 |
8.7 |
27.2 |
27.2 |
36.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
0.0 |
-8.7 |
8.7 |
0.0 |
0.0 |
0.0 |
12.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.497 |
5.182 |
5.182 |
11.169 |
90.0 |
90.0 |
90.0 |
DFT |
37.742 |
5.286 |
5.286 |
10.804 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.3 |
53.2 |
40.7 |
0.0 |
0.0 |
0.0 |
53.2 |
53.3 |
40.7 |
0.0 |
0.0 |
0.0 |
40.7 |
40.7 |
54.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.455 |
4.325 |
4.325 |
4.325 |
90.0 |
90.0 |
90.0 |
DFT |
39.392 |
4.287 |
4.287 |
4.287 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.8 |
56.7 |
56.7 |
0.0 |
0.0 |
0.0 |
56.7 |
68.8 |
56.7 |
0.0 |
0.0 |
0.0 |
56.7 |
56.7 |
68.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.801 |
5.465 |
5.465 |
5.465 |
90.0 |
90.0 |
90.0 |
DFT |
41.234 |
5.484 |
5.484 |
5.484 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.9 |
24.6 |
24.6 |
0.0 |
0.0 |
0.0 |
24.6 |
25.9 |
24.6 |
0.0 |
0.0 |
0.0 |
24.6 |
24.6 |
25.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.652 |
3.621 |
6.155 |
10.673 |
90.0 |
90.0 |
90.0 |
DFT |
41.476 |
5.102 |
5.102 |
9.562 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.3 |
23.9 |
23.4 |
0.0 |
0.0 |
0.0 |
23.9 |
48.5 |
17.7 |
0.0 |
0.0 |
0.0 |
23.4 |
17.7 |
38.4 |
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 |
647.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.565 |
5.229 |
5.229 |
21.98 |
90.0 |
90.0 |
90.0 |
DFT |
37.752 |
5.303 |
5.303 |
21.482 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
50.2 |
43.3 |
0.0 |
0.0 |
0.0 |
50.2 |
53.1 |
43.3 |
0.0 |
0.0 |
0.0 |
43.3 |
43.3 |
54.0 |
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 |
23.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.629 |
6.876 |
6.876 |
6.876 |
90.0 |
90.0 |
90.0 |
DFT |
39.978 |
6.839 |
6.839 |
6.839 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-12.3 |
55.0 |
55.0 |
0.0 |
0.0 |
0.0 |
55.0 |
-12.3 |
55.0 |
0.0 |
0.0 |
0.0 |
55.0 |
55.0 |
-12.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.77 |
9.986 |
9.986 |
3.989 |
90.0 |
90.0 |
90.0 |
DFT |
40.348 |
10.034 |
10.034 |
4.008 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.0 |
31.6 |
37.1 |
0.0 |
0.0 |
0.0 |
31.6 |
43.0 |
37.1 |
0.0 |
0.0 |
0.0 |
37.1 |
37.1 |
65.4 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.932 |
7.762 |
7.762 |
6.275 |
90.0 |
90.0 |
120.0 |
DFT |
40.686 |
7.741 |
7.741 |
6.272 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.5 |
27.9 |
18.1 |
0.0 |
0.0 |
0.0 |
27.9 |
38.5 |
18.1 |
0.0 |
0.0 |
0.0 |
18.1 |
18.1 |
60.2 |
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 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.736 |
3.699 |
17.705 |
10.371 |
90.0 |
90.0 |
90.0 |
DFT |
38.248 |
3.677 |
18.039 |
10.381 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.2 |
31.3 |
33.2 |
0.0 |
0.0 |
0.0 |
31.3 |
59.3 |
33.8 |
0.0 |
0.0 |
0.0 |
33.2 |
33.8 |
61.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9042.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.72 |
5.842 |
3.728 |
10.39 |
90.0 |
90.0 |
90.0 |
DFT |
38.595 |
5.04 |
5.04 |
9.117 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.5 |
33.6 |
37.2 |
0.0 |
0.0 |
0.0 |
33.6 |
72.3 |
30.1 |
0.0 |
0.0 |
0.0 |
37.2 |
30.1 |
65.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.43 |
7.517 |
7.517 |
6.119 |
90.0 |
90.0 |
120.0 |
DFT |
38.234 |
7.632 |
7.632 |
6.063 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.7 |
46.6 |
38.4 |
0.0 |
0.0 |
0.0 |
46.6 |
62.7 |
38.4 |
0.0 |
0.0 |
0.0 |
38.4 |
38.4 |
80.1 |
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 |
8.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.468 |
7.515 |
7.515 |
12.256 |
90.0 |
90.0 |
120.0 |
DFT |
37.902 |
7.561 |
7.561 |
12.248 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.4 |
46.4 |
36.2 |
0.0 |
0.0 |
0.0 |
46.4 |
62.4 |
36.2 |
0.0 |
0.0 |
0.0 |
36.2 |
36.2 |
76.7 |
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 |
8.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.776 |
10.679 |
10.679 |
3.625 |
90.0 |
90.0 |
120.0 |
DFT |
40.199 |
10.694 |
10.694 |
3.653 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.4 |
17.8 |
21.6 |
0.0 |
0.0 |
0.0 |
17.8 |
41.4 |
21.6 |
0.0 |
0.0 |
0.0 |
21.6 |
21.6 |
56.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
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 |
37.193 |
8.489 |
8.489 |
5.162 |
90.0 |
90.0 |
90.0 |
DFT |
37.686 |
8.432 |
8.432 |
5.3 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.0 |
39.2 |
48.9 |
0.0 |
0.0 |
-6.9 |
39.2 |
60.0 |
48.9 |
0.0 |
0.0 |
6.9 |
48.9 |
48.9 |
55.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
0.0 |
-6.9 |
6.9 |
0.0 |
0.0 |
0.0 |
13.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.544 |
7.021 |
7.021 |
12.373 |
90.0 |
90.0 |
128.92 |
DFT |
42.258 |
7.222 |
7.222 |
11.227 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.8 |
29.9 |
33.8 |
0.0 |
0.0 |
5.0 |
29.9 |
59.6 |
22.1 |
0.0 |
0.0 |
1.0 |
33.8 |
22.1 |
65.2 |
0.0 |
0.0 |
-7.3 |
0.0 |
0.0 |
0.0 |
5.4 |
-6.2 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.2 |
15.4 |
0.0 |
5.0 |
1.0 |
-7.3 |
0.0 |
0.0 |
11.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.974 |
6.461 |
6.461 |
9.452 |
90.0 |
90.0 |
120.0 |
DFT |
38.078 |
6.543 |
6.543 |
9.243 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.3 |
33.1 |
22.0 |
0.0 |
0.0 |
0.0 |
33.1 |
45.3 |
22.0 |
0.0 |
0.0 |
0.0 |
22.0 |
22.0 |
67.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-17.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-17.9 |
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 |
38.121 |
8.481 |
8.481 |
8.481 |
90.0 |
90.0 |
90.0 |
DFT |
38.552 |
8.512 |
8.512 |
8.512 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.7 |
63.4 |
63.4 |
0.0 |
0.0 |
0.0 |
63.4 |
61.7 |
63.4 |
0.0 |
0.0 |
0.0 |
63.4 |
63.4 |
61.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.57 |
6.121 |
6.121 |
7.132 |
90.0 |
90.0 |
120.0 |
DFT |
38.546 |
6.052 |
6.052 |
7.292 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.9 |
52.8 |
40.4 |
0.0 |
0.0 |
0.0 |
52.8 |
71.9 |
40.4 |
0.0 |
0.0 |
0.0 |
40.4 |
40.4 |
96.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.511 |
5.314 |
5.314 |
5.314 |
90.0 |
90.0 |
90.0 |
DFT |
37.697 |
5.323 |
5.323 |
5.323 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.3 |
45.1 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
52.3 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
45.1 |
52.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.747 |
3.749 |
3.749 |
12.731 |
90.0 |
90.0 |
120.0 |
DFT |
39.155 |
3.767 |
3.767 |
12.743 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.7 |
42.0 |
19.8 |
0.0 |
0.0 |
0.0 |
42.0 |
46.7 |
19.8 |
0.0 |
0.0 |
0.0 |
19.8 |
19.8 |
62.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.64 |
6.126 |
6.126 |
8.663 |
90.0 |
90.0 |
90.0 |
DFT |
40.302 |
6.104 |
6.104 |
8.653 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.5 |
21.0 |
37.9 |
0.0 |
0.0 |
0.0 |
21.0 |
59.5 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
37.9 |
42.6 |
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 |
2.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.458 |
9.885 |
9.885 |
4.038 |
90.0 |
90.0 |
90.0 |
DFT |
39.21 |
10.161 |
10.161 |
3.798 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
63.5 |
49.2 |
47.8 |
0.0 |
0.0 |
0.0 |
49.2 |
63.5 |
47.8 |
0.0 |
0.0 |
0.0 |
47.8 |
47.8 |
65.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.807 |
6.968 |
6.968 |
11.362 |
90.0 |
90.0 |
120.0 |
DFT |
39.797 |
7.009 |
7.009 |
11.224 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.5 |
41.4 |
40.5 |
0.0 |
0.0 |
0.0 |
41.4 |
57.5 |
40.5 |
0.0 |
0.0 |
0.0 |
40.5 |
40.5 |
54.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.553 |
6.666 |
6.666 |
9.719 |
90.0 |
90.0 |
120.0 |
DFT |
40.236 |
6.607 |
6.607 |
9.578 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.4 |
26.3 |
19.6 |
0.0 |
0.0 |
0.0 |
26.3 |
47.4 |
19.6 |
0.0 |
0.0 |
0.0 |
19.6 |
19.6 |
67.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-20.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-20.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.765 |
8.528 |
8.528 |
8.528 |
90.0 |
90.0 |
90.0 |
DFT |
39.408 |
8.575 |
8.575 |
8.575 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.6 |
63.0 |
63.0 |
0.0 |
0.0 |
0.0 |
63.0 |
68.6 |
63.0 |
0.0 |
0.0 |
0.0 |
63.0 |
63.0 |
68.6 |
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 |
11.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.872 |
7.747 |
7.747 |
12.584 |
90.0 |
90.0 |
120.0 |
DFT |
41.043 |
7.758 |
7.758 |
12.597 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.4 |
28.1 |
16.0 |
0.0 |
0.0 |
0.0 |
28.1 |
35.5 |
16.0 |
0.0 |
0.0 |
0.0 |
16.0 |
16.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.868 |
6.138 |
6.138 |
16.933 |
90.0 |
90.0 |
90.0 |
DFT |
40.153 |
6.137 |
6.137 |
17.059 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.7 |
14.8 |
31.4 |
0.0 |
0.0 |
0.0 |
14.8 |
60.7 |
31.4 |
0.0 |
0.0 |
0.0 |
31.4 |
31.4 |
40.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.541 |
3.741 |
3.741 |
5.649 |
90.0 |
90.0 |
90.0 |
DFT |
39.174 |
3.713 |
3.713 |
5.682 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.8 |
15.2 |
31.9 |
0.0 |
0.0 |
0.0 |
15.2 |
51.8 |
31.9 |
0.0 |
0.0 |
0.0 |
31.9 |
31.9 |
44.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.64 |
8.663 |
8.663 |
8.663 |
90.0 |
90.0 |
90.0 |
DFT |
40.345 |
8.642 |
8.642 |
8.642 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.6 |
37.9 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
42.6 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
37.9 |
42.6 |
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 |
19.2 |