pair-50 (Li-Pb-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.2 |
-0.2892 |
icsd-42773-01-[IrGe4] |
0.25 |
-0.3108 |
icsd-188260-01-[Heusler-AlCu2Mn] |
0.25 |
-0.3108 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.3108 |
icsd-420250-10-[LiPd2Tl] |
0.25 |
-0.3108 |
icsd-189695-10-[CuHg2Ti] |
0.3333 |
-0.2956 |
icsd-58607-01-[Au2Ti] |
0.3333 |
-0.2956 |
icsd-58471-10-[CuZr2] |
0.3333 |
-0.2956 |
icsd-652553-01-[AlCr2-MoSi2] |
0.5 |
-0.2608 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.2608 |
icsd-102712-01-[CoU] |
0.5 |
-0.2608 |
icsd-108707-01-[HgMn] |
0.5 |
-0.2608 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.2608 |
icsd-59508-01-[AuCu] |
0.5 |
-0.2608 |
icsd-106325-01-[BiIn] |
0.5 |
-0.2608 |
icsd-650527-01-[CsCl] |
0.5 |
-0.2608 |
icsd-262070-01-[AlLi(hP8)] |
1.0 |
0.0 |
Pb |
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] |
-2.85799 |
-2.85751 |
icsd-105521-10-[Al5W] |
-2.82039 |
-2.82041 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.80854 |
-2.80324 |
icsd-107998-10-[MoNi4] |
-2.78903 |
-2.78442 |
icsd-150584-10-[Fe13Ge3] |
-2.76962 |
-2.75631 |
icsd-648748-10-[Pd4Se] |
-2.75912 |
-2.75944 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.75678 |
-2.75919 |
icsd-99787-10-[Fe3Pt] |
-2.75678 |
-2.75919 |
icsd-648572-01-[CuInPt2] |
-2.75678 |
-2.75919 |
icsd-609153-01-[AlPt3] |
-2.75678 |
-2.75893 |
icsd-69199-01-[U3Si] |
-2.75678 |
-2.75892 |
icsd-42773-10-[IrGe4] |
-2.75292 |
-2.74786 |
icsd-643301-01-[Au3Cd] |
-2.75266 |
-2.75887 |
icsd-640726-10-[CuSmP2] |
-2.75265 |
-2.75887 |
icsd-416747-01-[Al3Zr] |
-2.75264 |
-2.75888 |
icsd-420250-01-[LiPd2Tl] |
-2.75022 |
-2.75144 |
icsd-105191-01-[Al3Ti] |
-2.75021 |
-2.75144 |
icsd-649037-01-[Ni3Ti] |
-2.74351 |
-2.75339 |
icsd-104506-01-[Ni3Sn] |
-2.73304 |
-2.73552 |
icsd-260285-01-[UCl3] |
-2.73301 |
-2.73555 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.69701 |
-2.6874 |
icsd-189695-01-[CuHg2Ti] |
-2.69701 |
-2.6874 |
icsd-155842-10-[Co5Fe11] |
-2.68767 |
-2.69491 |
icsd-635642-01-[Hg5Mn2] |
-2.68695 |
-2.68213 |
icsd-635208-10-[CoGa3] |
-2.6754 |
-2.68062 |
icsd-30446-01-[Fe2B] |
-2.67108 |
-2.67148 |
icsd-16504-01-[CrSi2] |
-2.66384 |
-2.66292 |
icsd-639148-10-[NiHg4] |
-2.65532 |
-2.65704 |
icsd-108762-10-[Hg4Pt] |
-2.65532 |
-2.65704 |
icsd-424636-10-[MnGa4] |
-2.65532 |
-2.65704 |
icsd-167735-10-[Ru2B3] |
-2.65163 |
-2.65036 |
icsd-69557-10-[CdI2(hP9)] |
-2.63828 |
-2.64004 |
icsd-58471-01-[CuZr2] |
-2.63545 |
-2.63472 |
icsd-58607-10-[Au2Ti] |
-2.63544 |
-2.63465 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.63544 |
-2.63464 |
icsd-5258-01-[FeSi2] |
-2.62914 |
-2.6248 |
icsd-611176-01-[Fe2P] |
-2.62664 |
-2.62206 |
icsd-105948-01-[InNi2] |
-2.62379 |
-2.62248 |
icsd-161133-10-[Fe2Si(HT)] |
-2.62379 |
-2.62248 |
icsd-105726-01-[Pd5Ti3] |
-2.6218 |
-2.62274 |
icsd-59586-01-[Pd5Th3] |
-2.62026 |
-2.61827 |
icsd-629380-10-[Al3Os2] |
-2.61541 |
-2.61706 |
icsd-103995-01-[Ga3Ti2] |
-2.6124 |
-2.61089 |
icsd-409859-10-[La2Sb] |
-2.60109 |
-2.59991 |
icsd-106786-10-[Hg2Pt] |
-2.59549 |
-2.59605 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.59072 |
-2.58642 |
icsd-638227-10-[Fluorite-CaF2] |
-2.59069 |
-2.58991 |
icsd-248490-10-[Pt2Si] |
-2.59068 |
-2.58967 |
icsd-169457-10-[ZrH2] |
-2.59065 |
-2.58962 |
icsd-639227-10-[Si2U3] |
-2.58586 |
-2.58837 |
icsd-185626-10-[Al3Ni2] |
-2.57088 |
-2.58147 |
icsd-639879-10-[In5In4] |
-2.57017 |
-2.57668 |
icsd-108707-01-[HgMn] |
-2.55627 |
-2.55712 |
icsd-59508-01-[AuCu] |
-2.55627 |
-2.55712 |
icsd-633467-01-[FeSe(tP2)] |
-2.55627 |
-2.55712 |
icsd-102712-01-[CoU] |
-2.55622 |
-2.55705 |
icsd-650527-01-[CsCl] |
-2.55622 |
-2.55713 |
icsd-106325-01-[BiIn] |
-2.55622 |
-2.55717 |
icsd-42428-01-[Fe3Pt] |
-2.55617 |
-2.55705 |
icsd-629406-10-[Cu4Ti3] |
-2.54004 |
-2.53318 |
icsd-659829-01-[Al2Li3] |
-2.53669 |
-2.54998 |
icsd-655706-10-[Cu2Te(HT)] |
-2.52751 |
-2.52735 |
icsd-105636-01-[PbU] |
-2.51267 |
-2.51162 |
icsd-611457-01-[NbAs] |
-2.51267 |
-2.51162 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.50882 |
-2.51265 |
icsd-246555-10-[Co2Nd] |
-2.50741 |
-2.50831 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.50658 |
-2.50786 |
icsd-239-10-[Cu3Se2] |
-2.5047 |
-2.50559 |
icsd-659856-01-[LiPt] |
-2.50091 |
-2.50139 |
icsd-644708-01-[WC] |
-2.50091 |
-2.50139 |
icsd-55492-01-[BaPt] |
-2.49842 |
-2.49772 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.4951 |
-2.49338 |
icsd-611618-01-[TiAs] |
-2.4859 |
-2.48522 |
icsd-618702-01-[ScTe] |
-2.48589 |
-2.48522 |
icsd-168897-01-[LaI] |
-2.48549 |
-2.48705 |
icsd-626692-01-[Nickeline-NiAs] |
-2.48549 |
-2.48705 |
icsd-52294-01-[GeTe(supercell)] |
-2.48371 |
-2.48349 |
icsd-639037-01-[HgIn] |
-2.48371 |
-2.48349 |
icsd-659806-01-[GeTe(subcell)] |
-2.4837 |
-2.48349 |
icsd-618295-01-[MoC1-x] |
-2.47141 |
-2.47142 |
icsd-16606-01-[Nb3Te4] |
-2.46957 |
-2.46601 |
icsd-639879-01-[In5In4] |
-2.4579 |
-2.47108 |
icsd-100654-01-[BiSe] |
-2.43575 |
-2.43637 |
icsd-240119-01-[AlLi] |
-2.43475 |
-2.43483 |
icsd-103775-01-[NaTl] |
-2.43475 |
-2.43521 |
icsd-161109-01-[CoSn] |
-2.41257 |
-2.41321 |
icsd-629380-01-[Al3Os2] |
-2.40982 |
-2.41132 |
icsd-16606-10-[Nb3Te4] |
-2.40352 |
-2.40161 |
icsd-629406-01-[Cu4Ti3] |
-2.39867 |
-2.40323 |
icsd-73839-10-[Ni3S2] |
-2.39468 |
-2.39405 |
icsd-103995-10-[Ga3Ti2] |
-2.39427 |
-2.40865 |
icsd-262070-01-[AlLi(hP8)] |
-2.39157 |
-2.39226 |
icsd-105726-10-[Pd5Ti3] |
-2.38831 |
-2.38475 |
icsd-639227-01-[Si2U3] |
-2.3672 |
-2.37499 |
icsd-659829-10-[Al2Li3] |
-2.3655 |
-2.35032 |
icsd-59586-10-[Pd5Th3] |
-2.36532 |
-2.36187 |
icsd-58607-01-[Au2Ti] |
-2.36148 |
-2.36305 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.36148 |
-2.36305 |
icsd-58471-10-[CuZr2] |
-2.36148 |
-2.36305 |
icsd-16504-10-[CrSi2] |
-2.33455 |
-2.31911 |
icsd-161133-01-[Fe2Si(HT)] |
-2.33211 |
-2.33328 |
icsd-105948-10-[InNi2] |
-2.33211 |
-2.33328 |
icsd-185626-01-[Al3Ni2] |
-2.32376 |
-2.33498 |
icsd-611176-10-[Fe2P] |
-2.32349 |
-2.32787 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.29127 |
-2.29385 |
icsd-155842-01-[Co5Fe11] |
-2.28351 |
-2.30199 |
icsd-181788-01-[NaCl] |
-2.27349 |
-2.27015 |
icsd-42472-01-[CoO] |
-2.27349 |
-2.27017 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.26221 |
-2.26225 |
icsd-189695-10-[CuHg2Ti] |
-2.26221 |
-2.26225 |
icsd-105191-10-[Al3Ti] |
-2.2621 |
-2.26228 |
icsd-420250-10-[LiPd2Tl] |
-2.26209 |
-2.26227 |
icsd-409859-01-[La2Sb] |
-2.25713 |
-2.25706 |
icsd-30446-10-[Fe2B] |
-2.23681 |
-2.23698 |
icsd-106786-01-[Hg2Pt] |
-2.2222 |
-2.22192 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.21801 |
-2.21706 |
icsd-260285-10-[UCl3] |
-2.21457 |
-2.2136 |
icsd-104506-10-[Ni3Sn] |
-2.21452 |
-2.21355 |
icsd-643301-10-[Au3Cd] |
-2.21428 |
-2.20409 |
icsd-416747-10-[Al3Zr] |
-2.21424 |
-2.20428 |
icsd-640726-01-[CuSmP2] |
-2.21423 |
-2.20428 |
icsd-246555-01-[Co2Nd] |
-2.2062 |
-2.20771 |
icsd-635642-10-[Hg5Mn2] |
-2.20275 |
-2.20247 |
icsd-649037-10-[Ni3Ti] |
-2.20171 |
-2.19772 |
icsd-239-01-[Cu3Se2] |
-2.19739 |
-2.19792 |
icsd-655706-01-[Cu2Te(HT)] |
-2.18192 |
-2.18129 |
icsd-609153-10-[AlPt3] |
-2.18139 |
-2.17886 |
icsd-648572-10-[CuInPt2] |
-2.18135 |
-2.17875 |
icsd-99787-01-[Fe3Pt] |
-2.18135 |
-2.17876 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.18135 |
-2.17875 |
icsd-69199-10-[U3Si] |
-2.18125 |
-2.17873 |
icsd-69557-01-[CdI2(hP9)] |
-2.17514 |
-2.1758 |
icsd-5258-10-[FeSi2] |
-2.17457 |
-2.17647 |
icsd-73839-01-[Ni3S2] |
-2.15799 |
-2.15408 |
icsd-107998-01-[MoNi4] |
-2.14797 |
-2.15227 |
icsd-150584-01-[Fe13Ge3] |
-2.10496 |
-2.10846 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.10247 |
-2.10246 |
icsd-635208-01-[CoGa3] |
-2.08701 |
-2.10514 |
icsd-42773-01-[IrGe4] |
-2.08668 |
-2.10211 |
icsd-169457-01-[ZrH2] |
-2.08345 |
-2.08204 |
icsd-638227-01-[Fluorite-CaF2] |
-2.08344 |
-2.08201 |
icsd-248490-01-[Pt2Si] |
-2.08342 |
-2.08199 |
icsd-648748-01-[Pd4Se] |
-2.08233 |
-2.08336 |
icsd-105521-01-[Al5W] |
-2.04551 |
-2.04619 |
icsd-639148-01-[NiHg4] |
-1.99118 |
-1.99065 |
icsd-108762-01-[Hg4Pt] |
-1.99118 |
-1.99065 |
icsd-424636-01-[MnGa4] |
-1.99118 |
-1.99065 |
icsd-167735-01-[Ru2B3] |
-1.9414 |
-1.94217 |
icsd-97006-01-[InMg2] |
-1.83503 |
-1.83482 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.71086 |
-1.7225 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.123 |
7.179 |
7.179 |
7.179 |
90.0 |
90.0 |
90.0 |
DFT |
22.975 |
7.164 |
7.164 |
7.164 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
40.9 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
53.1 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
40.9 |
53.1 |
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 |
12.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.915 |
4.961 |
4.961 |
5.888 |
90.0 |
90.0 |
120.0 |
DFT |
20.435 |
4.886 |
4.886 |
5.93 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.4 |
21.0 |
6.8 |
0.0 |
0.0 |
0.0 |
21.0 |
42.4 |
6.8 |
0.0 |
0.0 |
0.0 |
6.8 |
6.8 |
73.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
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 |
24.449 |
3.437 |
3.437 |
4.779 |
90.0 |
90.0 |
120.0 |
DFT |
24.13 |
3.445 |
3.445 |
4.696 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.1 |
30.9 |
13.9 |
0.0 |
0.0 |
0.0 |
30.9 |
58.1 |
13.9 |
0.0 |
0.0 |
0.0 |
13.9 |
13.9 |
63.8 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.464 |
6.402 |
6.402 |
4.505 |
90.0 |
90.0 |
90.0 |
DFT |
19.248 |
6.455 |
6.455 |
4.619 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.4 |
11.8 |
16.3 |
0.0 |
0.0 |
-16.2 |
11.8 |
23.4 |
16.3 |
0.0 |
0.0 |
16.2 |
16.3 |
16.3 |
43.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
0.0 |
-16.2 |
16.2 |
0.0 |
0.0 |
0.0 |
27.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.166 |
4.878 |
4.878 |
9.806 |
90.0 |
90.0 |
90.0 |
DFT |
28.571 |
4.827 |
4.827 |
9.808 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.7 |
35.1 |
32.2 |
0.0 |
0.0 |
0.0 |
35.1 |
43.7 |
32.2 |
0.0 |
0.0 |
0.0 |
32.2 |
32.2 |
50.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.123 |
3.589 |
3.589 |
3.589 |
90.0 |
90.0 |
90.0 |
DFT |
22.917 |
3.579 |
3.579 |
3.579 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
40.9 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
53.1 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
40.9 |
53.1 |
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 |
12.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.858 |
4.37 |
4.37 |
4.37 |
90.0 |
90.0 |
90.0 |
DFT |
19.879 |
4.3 |
4.3 |
4.3 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.7 |
18.8 |
18.8 |
0.0 |
0.0 |
0.0 |
18.8 |
15.7 |
18.8 |
0.0 |
0.0 |
0.0 |
18.8 |
18.8 |
15.7 |
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 |
17.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.472 |
3.68 |
3.68 |
9.073 |
90.0 |
90.0 |
90.0 |
DFT |
20.892 |
3.712 |
3.712 |
9.095 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.4 |
41.2 |
0.3 |
0.0 |
0.0 |
0.0 |
41.2 |
32.4 |
0.3 |
0.0 |
0.0 |
0.0 |
0.3 |
0.3 |
56.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.926 |
4.862 |
4.862 |
19.58 |
90.0 |
90.0 |
90.0 |
DFT |
28.636 |
4.836 |
4.836 |
19.588 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.1 |
34.4 |
29.9 |
0.0 |
0.0 |
0.0 |
34.4 |
49.1 |
29.9 |
0.0 |
0.0 |
0.0 |
29.9 |
29.9 |
46.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.319 |
5.794 |
5.794 |
5.794 |
90.0 |
90.0 |
90.0 |
DFT |
23.794 |
5.752 |
5.752 |
5.752 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.6 |
7.2 |
7.2 |
0.0 |
0.0 |
0.0 |
7.2 |
16.7 |
7.2 |
0.0 |
0.0 |
0.0 |
7.2 |
7.2 |
16.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.27 |
8.173 |
8.173 |
3.484 |
90.0 |
90.0 |
90.0 |
DFT |
23.084 |
8.052 |
8.052 |
3.56 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.0 |
28.8 |
23.0 |
0.0 |
0.0 |
0.0 |
28.8 |
37.0 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
23.0 |
48.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.0 |
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 |
20.164 |
6.077 |
6.077 |
5.044 |
90.0 |
90.0 |
120.0 |
DFT |
19.747 |
6.103 |
6.103 |
4.897 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.5 |
8.8 |
1.6 |
0.0 |
0.0 |
0.0 |
8.8 |
25.5 |
1.6 |
0.0 |
0.0 |
0.0 |
1.6 |
1.6 |
59.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.429 |
3.482 |
15.672 |
9.048 |
90.0 |
90.0 |
90.0 |
DFT |
27.425 |
3.525 |
16.174 |
8.658 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.1 |
28.5 |
28.5 |
0.0 |
0.0 |
0.0 |
28.5 |
47.8 |
34.2 |
0.0 |
0.0 |
0.0 |
28.5 |
34.2 |
47.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.8 |
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 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.749 |
4.511 |
4.511 |
7.887 |
90.0 |
90.0 |
90.0 |
DFT |
26.996 |
4.514 |
4.514 |
7.95 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.1 |
50.3 |
34.7 |
0.0 |
0.0 |
0.0 |
50.3 |
43.1 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
54.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.605 |
6.773 |
6.773 |
5.76 |
90.0 |
90.0 |
120.0 |
DFT |
28.577 |
6.796 |
6.796 |
5.715 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.3 |
28.0 |
19.8 |
0.0 |
0.0 |
0.0 |
28.0 |
53.3 |
19.8 |
0.0 |
0.0 |
0.0 |
19.8 |
19.8 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
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 |
28.564 |
6.826 |
6.826 |
11.325 |
90.0 |
90.0 |
120.0 |
DFT |
28.593 |
6.867 |
6.867 |
11.202 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.8 |
30.7 |
26.1 |
0.0 |
0.0 |
0.0 |
30.7 |
56.8 |
26.1 |
0.0 |
0.0 |
0.0 |
26.1 |
26.1 |
44.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.069 |
8.172 |
8.172 |
3.278 |
90.0 |
90.0 |
120.0 |
DFT |
21.299 |
8.298 |
8.298 |
3.215 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
35.6 |
10.0 |
-1.4 |
0.0 |
0.0 |
0.0 |
10.0 |
35.6 |
-1.4 |
0.0 |
0.0 |
0.0 |
-1.4 |
-1.4 |
57.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.632 |
7.828 |
7.828 |
4.836 |
90.0 |
90.0 |
90.0 |
DFT |
29.332 |
7.81 |
7.81 |
4.809 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.6 |
29.4 |
29.9 |
0.0 |
0.0 |
-1.7 |
29.4 |
43.6 |
29.9 |
0.0 |
0.0 |
1.7 |
29.9 |
29.9 |
37.9 |
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 |
-1.7 |
1.7 |
0.0 |
0.0 |
0.0 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.442 |
5.671 |
5.671 |
9.668 |
90.0 |
90.0 |
120.0 |
DFT |
21.356 |
5.716 |
5.716 |
9.056 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.3 |
28.5 |
12.6 |
0.0 |
0.0 |
0.0 |
28.5 |
33.3 |
12.6 |
0.0 |
0.0 |
0.0 |
12.6 |
12.6 |
46.0 |
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 |
16.1 |
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 |
27.729 |
5.844 |
5.844 |
8.437 |
90.0 |
90.0 |
120.0 |
DFT |
27.206 |
5.744 |
5.744 |
8.569 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.3 |
37.2 |
28.7 |
0.0 |
0.0 |
0.0 |
37.2 |
55.3 |
28.7 |
0.0 |
0.0 |
0.0 |
28.7 |
28.7 |
53.5 |
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 |
1.4 |
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 |
30.131 |
7.841 |
7.841 |
7.841 |
90.0 |
90.0 |
90.0 |
DFT |
28.89 |
7.732 |
7.732 |
7.732 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.6 |
33.6 |
33.6 |
0.0 |
0.0 |
0.0 |
33.6 |
18.6 |
33.6 |
0.0 |
0.0 |
0.0 |
33.6 |
33.6 |
18.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.264 |
5.194 |
5.194 |
6.746 |
90.0 |
90.0 |
120.0 |
DFT |
27.073 |
5.351 |
5.351 |
6.55 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.9 |
50.2 |
34.1 |
0.0 |
0.0 |
0.0 |
50.2 |
55.9 |
34.1 |
0.0 |
0.0 |
0.0 |
34.1 |
34.1 |
66.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.648 |
4.857 |
4.857 |
4.857 |
90.0 |
90.0 |
90.0 |
DFT |
28.607 |
4.855 |
4.855 |
4.855 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.7 |
35.1 |
35.1 |
0.0 |
0.0 |
0.0 |
35.1 |
57.7 |
35.1 |
0.0 |
0.0 |
0.0 |
35.1 |
35.1 |
57.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.527 |
3.424 |
3.424 |
9.662 |
90.0 |
90.0 |
120.0 |
DFT |
24.125 |
3.427 |
3.427 |
9.491 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.9 |
37.2 |
10.5 |
0.0 |
0.0 |
0.0 |
37.2 |
59.9 |
10.5 |
0.0 |
0.0 |
0.0 |
10.5 |
10.5 |
63.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.063 |
4.76 |
4.76 |
6.731 |
90.0 |
90.0 |
90.0 |
DFT |
18.915 |
4.73 |
4.73 |
6.763 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.7 |
-3.0 |
18.9 |
0.0 |
0.0 |
0.0 |
-3.0 |
49.7 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
18.9 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.112 |
7.682 |
7.682 |
4.255 |
90.0 |
90.0 |
90.0 |
DFT |
24.7 |
7.504 |
7.504 |
4.386 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.6 |
16.6 |
24.7 |
0.0 |
0.0 |
0.0 |
16.6 |
40.6 |
24.7 |
0.0 |
0.0 |
0.0 |
24.7 |
24.7 |
33.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.92 |
6.005 |
6.005 |
10.729 |
90.0 |
90.0 |
120.0 |
DFT |
32.199 |
6.535 |
6.535 |
10.447 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.0 |
27.9 |
16.0 |
0.0 |
0.0 |
0.0 |
27.9 |
46.0 |
16.0 |
0.0 |
0.0 |
0.0 |
16.0 |
16.0 |
39.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.912 |
5.206 |
5.206 |
7.636 |
90.0 |
90.0 |
120.0 |
DFT |
20.834 |
5.207 |
5.207 |
7.984 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.9 |
7.2 |
-6.6 |
0.0 |
0.0 |
0.0 |
7.2 |
47.9 |
-6.6 |
0.0 |
0.0 |
0.0 |
-6.6 |
-6.6 |
50.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.829 |
7.449 |
7.449 |
7.449 |
90.0 |
90.0 |
90.0 |
DFT |
25.895 |
7.455 |
7.455 |
7.455 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.2 |
36.9 |
36.9 |
0.0 |
0.0 |
0.0 |
36.9 |
24.2 |
36.9 |
0.0 |
0.0 |
0.0 |
36.9 |
36.9 |
24.2 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.656 |
6.162 |
6.162 |
10.051 |
90.0 |
90.0 |
120.0 |
DFT |
19.837 |
6.085 |
6.085 |
9.899 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.9 |
18.9 |
8.1 |
0.0 |
0.0 |
0.0 |
18.9 |
28.9 |
8.1 |
0.0 |
0.0 |
0.0 |
8.1 |
8.1 |
50.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.109 |
4.651 |
4.651 |
14.136 |
90.0 |
90.0 |
90.0 |
DFT |
19.774 |
4.24 |
4.24 |
17.597 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.3 |
-15.4 |
3.2 |
0.0 |
0.0 |
0.0 |
-15.4 |
25.3 |
3.2 |
0.0 |
0.0 |
0.0 |
3.2 |
3.2 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
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 |
23.123 |
3.589 |
3.589 |
3.589 |
90.0 |
90.0 |
90.0 |
DFT |
22.94 |
3.58 |
3.58 |
3.58 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.1 |
40.9 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
53.1 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
40.9 |
53.1 |
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 |
12.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.063 |
6.731 |
6.731 |
6.731 |
90.0 |
90.0 |
90.0 |
DFT |
19.045 |
6.729 |
6.729 |
6.729 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.8 |
18.9 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
27.8 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
18.9 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |