gtinv-725 (Sn-Pb-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Sn |
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-648748-01-[Pd4Se] |
-3.11 |
-3.11036 |
icsd-97006-01-[InMg2] |
-3.09635 |
-3.09636 |
icsd-105521-01-[Al5W] |
-3.09612 |
-3.09507 |
icsd-167735-01-[Ru2B3] |
-3.0952 |
-3.09647 |
icsd-107998-01-[MoNi4] |
-3.09409 |
-3.0965 |
icsd-643301-10-[Au3Cd] |
-3.08844 |
-3.08781 |
icsd-640726-01-[CuSmP2] |
-3.08844 |
-3.08781 |
icsd-416747-10-[Al3Zr] |
-3.08844 |
-3.08781 |
icsd-105191-10-[Al3Ti] |
-3.08763 |
-3.08813 |
icsd-420250-10-[LiPd2Tl] |
-3.08763 |
-3.08813 |
icsd-648572-10-[CuInPt2] |
-3.08731 |
-3.08875 |
icsd-181127-01-[Auricupride-AuCu3] |
-3.08731 |
-3.08875 |
icsd-99787-01-[Fe3Pt] |
-3.08729 |
-3.08872 |
icsd-609153-10-[AlPt3] |
-3.08729 |
-3.0879 |
icsd-69199-10-[U3Si] |
-3.08723 |
-3.08786 |
icsd-104506-10-[Ni3Sn] |
-3.08618 |
-3.08449 |
icsd-260285-10-[UCl3] |
-3.08608 |
-3.08486 |
icsd-649037-10-[Ni3Ti] |
-3.08351 |
-3.08268 |
icsd-150584-01-[Fe13Ge3] |
-3.07792 |
-3.07989 |
icsd-652553-01-[AlCr2-MoSi2] |
-3.07747 |
-3.07857 |
icsd-58607-01-[Au2Ti] |
-3.07741 |
-3.07857 |
icsd-58471-10-[CuZr2] |
-3.07684 |
-3.07846 |
icsd-69557-01-[CdI2(hP9)] |
-3.07452 |
-3.0759 |
icsd-105726-10-[Pd5Ti3] |
-3.06992 |
-3.07093 |
icsd-189695-10-[CuHg2Ti] |
-3.06736 |
-3.06431 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-3.06736 |
-3.06431 |
icsd-155842-01-[Co5Fe11] |
-3.06655 |
-3.06487 |
icsd-611176-10-[Fe2P] |
-3.06601 |
-3.06022 |
icsd-16606-10-[Nb3Te4] |
-3.06598 |
-3.05577 |
icsd-103995-10-[Ga3Ti2] |
-3.06497 |
-3.0651 |
icsd-629406-01-[Cu4Ti3] |
-3.06329 |
-3.06407 |
icsd-16504-10-[CrSi2] |
-3.05869 |
-3.05905 |
icsd-58745-10-[Fe6Ge6Mg] |
-3.05489 |
-3.04331 |
icsd-42773-01-[IrGe4] |
-3.05427 |
-3.04816 |
icsd-629380-01-[Al3Os2] |
-3.05019 |
-3.0513 |
icsd-100654-01-[BiSe] |
-3.05013 |
-3.05063 |
icsd-106325-01-[BiIn] |
-3.04969 |
-3.05008 |
icsd-42428-01-[Fe3Pt] |
-3.0493 |
-3.0497 |
icsd-105636-01-[PbU] |
-3.04897 |
-3.04882 |
icsd-611457-01-[NbAs] |
-3.04896 |
-3.04882 |
icsd-409859-01-[La2Sb] |
-3.04893 |
-3.04984 |
icsd-108707-01-[HgMn] |
-3.04883 |
-3.04962 |
icsd-59508-01-[AuCu] |
-3.04883 |
-3.04962 |
icsd-633467-01-[FeSe(tP2)] |
-3.04882 |
-3.04962 |
icsd-52294-01-[GeTe(supercell)] |
-3.0472 |
-3.04744 |
icsd-639037-01-[HgIn] |
-3.04719 |
-3.04744 |
icsd-659806-01-[GeTe(subcell)] |
-3.04719 |
-3.04744 |
icsd-659829-10-[Al2Li3] |
-3.04599 |
-3.03633 |
icsd-611618-01-[TiAs] |
-3.04496 |
-3.04586 |
icsd-618702-01-[ScTe] |
-3.04495 |
-3.04586 |
icsd-655706-01-[Cu2Te(HT)] |
-3.04347 |
-3.04402 |
icsd-102712-01-[CoU] |
-3.04229 |
-3.03065 |
icsd-168897-01-[LaI] |
-3.04215 |
-3.04324 |
icsd-626692-01-[Nickeline-NiAs] |
-3.04215 |
-3.04324 |
icsd-629406-10-[Cu4Ti3] |
-3.04182 |
-3.04243 |
icsd-644708-01-[WC] |
-3.03979 |
-3.03932 |
icsd-659856-01-[LiPt] |
-3.03979 |
-3.03932 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.03927 |
-3.03823 |
icsd-629380-10-[Al3Os2] |
-3.0374 |
-3.03626 |
icsd-103995-01-[Ga3Ti2] |
-3.03689 |
-3.03615 |
icsd-105726-01-[Pd5Ti3] |
-3.03359 |
-3.03366 |
icsd-59586-10-[Pd5Th3] |
-3.02953 |
-3.03191 |
icsd-5258-10-[FeSi2] |
-3.0293 |
-3.02873 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.02775 |
-3.03108 |
icsd-58607-10-[Au2Ti] |
-3.02713 |
-3.02877 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.02713 |
-3.02878 |
icsd-58471-01-[CuZr2] |
-3.02711 |
-3.0287 |
icsd-69557-10-[CdI2(hP9)] |
-3.02661 |
-3.02825 |
icsd-155842-10-[Co5Fe11] |
-3.02526 |
-3.02449 |
icsd-239-01-[Cu3Se2] |
-3.02436 |
-3.02373 |
icsd-635642-10-[Hg5Mn2] |
-3.02168 |
-3.03045 |
icsd-640726-10-[CuSmP2] |
-3.0164 |
-3.01652 |
icsd-416747-01-[Al3Zr] |
-3.0164 |
-3.01652 |
icsd-643301-01-[Au3Cd] |
-3.0164 |
-3.01652 |
icsd-650527-01-[CsCl] |
-3.0161 |
-3.01667 |
icsd-246555-01-[Co2Nd] |
-3.01594 |
-3.01479 |
icsd-618295-01-[MoC1-x] |
-3.01584 |
-3.01661 |
icsd-240119-01-[AlLi] |
-3.0158 |
-3.01788 |
icsd-103775-01-[NaTl] |
-3.01579 |
-3.01893 |
icsd-105191-01-[Al3Ti] |
-3.01549 |
-3.01623 |
icsd-420250-01-[LiPd2Tl] |
-3.01549 |
-3.01623 |
icsd-639879-10-[In5In4] |
-3.01537 |
-3.01619 |
icsd-609153-01-[AlPt3] |
-3.0149 |
-3.0168 |
icsd-69199-01-[U3Si] |
-3.0149 |
-3.01678 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.01487 |
-3.01669 |
icsd-99787-10-[Fe3Pt] |
-3.01486 |
-3.01669 |
icsd-648572-01-[CuInPt2] |
-3.01486 |
-3.01669 |
icsd-659829-01-[Al2Li3] |
-3.00928 |
-3.00239 |
icsd-649037-01-[Ni3Ti] |
-3.00885 |
-3.00899 |
icsd-635060-01-[Fersilicite-FeSi] |
-3.00829 |
-3.00636 |
icsd-107998-10-[MoNi4] |
-3.00825 |
-3.01003 |
icsd-104506-01-[Ni3Sn] |
-3.00704 |
-3.00509 |
icsd-260285-01-[UCl3] |
-3.00704 |
-3.00499 |
icsd-611176-01-[Fe2P] |
-3.00529 |
-2.9975 |
icsd-16504-01-[CrSi2] |
-3.00513 |
-3.00768 |
icsd-59586-01-[Pd5Th3] |
-3.0042 |
-3.00264 |
icsd-106786-01-[Hg2Pt] |
-3.00379 |
-3.00326 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-3.00245 |
-3.003 |
icsd-161133-10-[Fe2Si(HT)] |
-2.99975 |
-2.9992 |
icsd-105948-01-[InNi2] |
-2.99975 |
-2.9992 |
icsd-105521-10-[Al5W] |
-2.99965 |
-2.99932 |
icsd-239-10-[Cu3Se2] |
-2.99481 |
-2.99528 |
icsd-639227-10-[Si2U3] |
-2.99073 |
-2.99028 |
icsd-185626-01-[Al3Ni2] |
-2.98154 |
-2.98409 |
icsd-409859-10-[La2Sb] |
-2.98102 |
-2.98212 |
icsd-30446-01-[Fe2B] |
-2.98076 |
-2.98068 |
icsd-189695-01-[CuHg2Ti] |
-2.97886 |
-2.9795 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.97886 |
-2.9795 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.97851 |
-2.97585 |
icsd-97006-10-[InMg2] |
-2.97391 |
-2.9749 |
icsd-635642-01-[Hg5Mn2] |
-2.97351 |
-2.97444 |
icsd-638227-10-[Fluorite-CaF2] |
-2.97295 |
-2.97242 |
icsd-248490-10-[Pt2Si] |
-2.97294 |
-2.97247 |
icsd-169457-10-[ZrH2] |
-2.9729 |
-2.97232 |
icsd-185626-10-[Al3Ni2] |
-2.97159 |
-2.968 |
icsd-150584-10-[Fe13Ge3] |
-2.96984 |
-2.97119 |
icsd-73839-01-[Ni3S2] |
-2.96639 |
-2.96287 |
icsd-16606-01-[Nb3Te4] |
-2.96577 |
-2.96399 |
icsd-5258-01-[FeSi2] |
-2.96305 |
-2.96276 |
icsd-655706-10-[Cu2Te(HT)] |
-2.95536 |
-2.95596 |
icsd-639227-01-[Si2U3] |
-2.95462 |
-2.95555 |
icsd-30446-10-[Fe2B] |
-2.95379 |
-2.95391 |
icsd-42773-10-[IrGe4] |
-2.95163 |
-2.94543 |
icsd-55492-01-[BaPt] |
-2.93463 |
-2.92655 |
icsd-648748-10-[Pd4Se] |
-2.93078 |
-2.92801 |
icsd-181788-01-[NaCl] |
-2.92809 |
-2.93054 |
icsd-42472-01-[CoO] |
-2.92807 |
-2.92944 |
icsd-161109-01-[CoSn] |
-2.92307 |
-2.92228 |
icsd-169457-01-[ZrH2] |
-2.92022 |
-2.92048 |
icsd-248490-01-[Pt2Si] |
-2.9202 |
-2.92056 |
icsd-638227-01-[Fluorite-CaF2] |
-2.9202 |
-2.92073 |
icsd-106786-10-[Hg2Pt] |
-2.91855 |
-2.91729 |
icsd-262070-01-[AlLi(hP8)] |
-2.9129 |
-2.91383 |
icsd-73839-10-[Ni3S2] |
-2.90653 |
-2.90737 |
icsd-167735-10-[Ru2B3] |
-2.90353 |
-2.9042 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.89598 |
-2.89722 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.88186 |
-2.87569 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.87386 |
-2.87489 |
icsd-635208-01-[CoGa3] |
-2.8489 |
-2.8566 |
icsd-635208-10-[CoGa3] |
-2.84283 |
-2.84945 |
icsd-246555-10-[Co2Nd] |
-2.83557 |
-2.83523 |
icsd-424636-10-[MnGa4] |
-2.75739 |
-2.75728 |
icsd-108762-10-[Hg4Pt] |
-2.75736 |
-2.75728 |
icsd-639148-10-[NiHg4] |
-2.75736 |
-2.75728 |
icsd-108762-01-[Hg4Pt] |
-2.74281 |
-2.74299 |
icsd-639148-01-[NiHg4] |
-2.74281 |
-2.74299 |
icsd-424636-01-[MnGa4] |
-2.74281 |
-2.74299 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.331 |
7.858 |
7.858 |
7.858 |
90.0 |
90.0 |
90.0 |
DFT |
30.249 |
7.851 |
7.851 |
7.851 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.5 |
35.6 |
35.6 |
0.0 |
0.0 |
0.0 |
35.6 |
38.5 |
35.6 |
0.0 |
0.0 |
0.0 |
35.6 |
35.6 |
38.5 |
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 |
11.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.936 |
3.469 |
3.469 |
5.745 |
90.0 |
90.0 |
120.0 |
DFT |
29.809 |
3.446 |
3.446 |
5.796 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.8 |
41.6 |
30.8 |
0.0 |
0.0 |
0.0 |
41.6 |
56.8 |
30.8 |
0.0 |
0.0 |
0.0 |
30.8 |
30.8 |
63.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
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 |
28.872 |
7.756 |
7.756 |
4.799 |
90.0 |
90.0 |
90.0 |
DFT |
28.814 |
7.859 |
7.859 |
4.665 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.4 |
49.2 |
49.4 |
0.0 |
0.0 |
-3.0 |
49.2 |
64.4 |
49.4 |
0.0 |
0.0 |
3.0 |
49.4 |
49.4 |
51.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
-3.0 |
3.0 |
0.0 |
0.0 |
0.0 |
10.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.152 |
4.956 |
4.956 |
10.145 |
90.0 |
90.0 |
90.0 |
DFT |
30.929 |
4.988 |
4.988 |
9.944 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.9 |
43.8 |
41.3 |
0.0 |
0.0 |
0.0 |
43.8 |
53.9 |
41.3 |
0.0 |
0.0 |
0.0 |
41.3 |
41.3 |
52.8 |
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 |
12.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.163 |
3.922 |
3.922 |
3.922 |
90.0 |
90.0 |
90.0 |
DFT |
29.844 |
3.908 |
3.908 |
3.908 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.7 |
48.1 |
48.1 |
0.0 |
0.0 |
0.0 |
48.1 |
29.7 |
48.1 |
0.0 |
0.0 |
0.0 |
48.1 |
48.1 |
29.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.8 |
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 |
29.032 |
4.879 |
4.879 |
4.879 |
90.0 |
90.0 |
90.0 |
DFT |
28.982 |
4.876 |
4.876 |
4.876 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.0 |
42.5 |
42.5 |
0.0 |
0.0 |
0.0 |
42.5 |
57.0 |
42.5 |
0.0 |
0.0 |
0.0 |
42.5 |
42.5 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.484 |
4.479 |
4.479 |
9.118 |
90.0 |
90.0 |
90.0 |
DFT |
30.585 |
4.69 |
4.69 |
8.341 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.8 |
46.5 |
40.2 |
0.0 |
0.0 |
0.0 |
46.5 |
49.8 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
40.2 |
59.2 |
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 |
4.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.108 |
4.98 |
4.98 |
20.071 |
90.0 |
90.0 |
90.0 |
DFT |
30.938 |
4.992 |
4.992 |
19.868 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.4 |
41.9 |
40.0 |
0.0 |
0.0 |
0.0 |
41.9 |
52.4 |
40.0 |
0.0 |
0.0 |
0.0 |
40.0 |
40.0 |
49.9 |
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 |
13.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.682 |
6.261 |
6.261 |
6.261 |
90.0 |
90.0 |
90.0 |
DFT |
30.395 |
6.242 |
6.242 |
6.242 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.1 |
51.4 |
51.4 |
0.0 |
0.0 |
0.0 |
51.4 |
24.0 |
51.4 |
0.0 |
0.0 |
0.0 |
51.4 |
51.4 |
24.2 |
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 |
31.034 |
7.017 |
12.988 |
3.405 |
90.0 |
90.0 |
90.0 |
DFT |
30.92 |
9.332 |
9.332 |
3.551 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.2 |
47.4 |
33.2 |
0.0 |
0.0 |
0.0 |
47.4 |
48.8 |
35.7 |
0.0 |
0.0 |
0.0 |
33.2 |
35.7 |
59.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.0 |
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 |
13.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.259 |
6.89 |
6.89 |
5.694 |
90.0 |
90.0 |
120.0 |
DFT |
28.773 |
6.841 |
6.841 |
5.679 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.2 |
45.0 |
30.3 |
0.0 |
0.0 |
0.0 |
45.0 |
50.2 |
30.3 |
0.0 |
0.0 |
0.0 |
30.3 |
30.3 |
52.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.777 |
3.459 |
16.94 |
9.453 |
90.0 |
90.0 |
90.0 |
DFT |
30.707 |
3.444 |
16.515 |
9.719 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.2 |
29.9 |
32.5 |
0.0 |
0.0 |
0.0 |
29.9 |
47.2 |
35.7 |
0.0 |
0.0 |
0.0 |
32.5 |
35.7 |
56.2 |
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 |
6.5 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
7.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.638 |
4.743 |
4.743 |
8.438 |
90.0 |
90.0 |
90.0 |
DFT |
31.996 |
4.776 |
4.776 |
8.415 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.0 |
43.2 |
37.5 |
0.0 |
0.0 |
0.0 |
43.2 |
45.0 |
37.5 |
0.0 |
0.0 |
0.0 |
37.5 |
37.5 |
77.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.11 |
6.988 |
6.988 |
5.886 |
90.0 |
90.0 |
120.0 |
DFT |
30.847 |
6.983 |
6.983 |
5.843 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.4 |
38.9 |
26.9 |
0.0 |
0.0 |
0.0 |
38.9 |
57.4 |
26.9 |
0.0 |
0.0 |
0.0 |
26.9 |
26.9 |
54.8 |
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 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.069 |
7.01 |
7.01 |
11.679 |
90.0 |
90.0 |
120.0 |
DFT |
30.958 |
7.022 |
7.022 |
11.6 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.8 |
38.7 |
30.9 |
0.0 |
0.0 |
0.0 |
38.7 |
57.8 |
30.9 |
0.0 |
0.0 |
0.0 |
30.9 |
30.9 |
56.4 |
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 |
9.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.916 |
3.416 |
14.36 |
10.976 |
90.0 |
90.0 |
90.0 |
DFT |
29.619 |
3.431 |
14.178 |
10.96 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.3 |
38.2 |
39.8 |
0.0 |
0.0 |
0.0 |
38.2 |
56.2 |
42.0 |
0.0 |
0.0 |
0.0 |
39.8 |
42.0 |
54.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.268 |
7.899 |
7.899 |
5.011 |
90.0 |
90.0 |
90.0 |
DFT |
31.071 |
7.906 |
7.906 |
4.971 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.9 |
39.1 |
42.6 |
0.0 |
0.0 |
-4.6 |
39.1 |
54.9 |
42.6 |
0.0 |
0.0 |
4.6 |
42.6 |
42.6 |
54.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
0.0 |
-4.6 |
4.6 |
0.0 |
0.0 |
0.0 |
9.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.23 |
6.58 |
6.58 |
9.676 |
90.0 |
90.0 |
120.0 |
DFT |
30.101 |
6.455 |
6.455 |
10.011 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.8 |
39.0 |
43.2 |
0.0 |
0.0 |
0.0 |
39.0 |
41.8 |
43.2 |
0.0 |
0.0 |
0.0 |
43.2 |
43.2 |
55.4 |
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 |
1.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.061 |
6.038 |
6.038 |
8.854 |
90.0 |
90.0 |
120.0 |
DFT |
30.83 |
6.02 |
6.02 |
8.84 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.4 |
38.1 |
31.3 |
0.0 |
0.0 |
0.0 |
38.1 |
57.4 |
31.3 |
0.0 |
0.0 |
0.0 |
31.3 |
31.3 |
65.0 |
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 |
9.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.019 |
7.917 |
7.917 |
7.917 |
90.0 |
90.0 |
90.0 |
DFT |
30.789 |
7.898 |
7.898 |
7.898 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.1 |
42.8 |
42.8 |
0.0 |
0.0 |
0.0 |
42.8 |
28.1 |
42.8 |
0.0 |
0.0 |
0.0 |
42.8 |
42.8 |
28.1 |
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 |
12.0 |
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 |
30.955 |
5.675 |
5.675 |
6.66 |
90.0 |
90.0 |
120.0 |
DFT |
30.626 |
5.61 |
5.61 |
6.742 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.2 |
39.2 |
25.7 |
0.0 |
0.0 |
0.0 |
39.2 |
48.2 |
25.7 |
0.0 |
0.0 |
0.0 |
25.7 |
25.7 |
75.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.996 |
4.986 |
4.986 |
4.986 |
90.0 |
90.0 |
90.0 |
DFT |
30.891 |
4.981 |
4.981 |
4.981 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.8 |
40.2 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
53.8 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
40.2 |
53.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.89 |
3.475 |
3.475 |
11.431 |
90.0 |
90.0 |
120.0 |
DFT |
29.981 |
3.468 |
3.468 |
11.512 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.4 |
43.2 |
34.6 |
0.0 |
0.0 |
0.0 |
43.2 |
58.4 |
34.6 |
0.0 |
0.0 |
0.0 |
34.6 |
34.6 |
66.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.6 |
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 |
29.166 |
4.884 |
4.884 |
9.782 |
90.0 |
90.0 |
90.0 |
DFT |
28.996 |
4.877 |
4.877 |
9.753 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.9 |
43.8 |
46.8 |
0.0 |
0.0 |
0.0 |
43.8 |
53.9 |
46.8 |
0.0 |
0.0 |
0.0 |
46.8 |
46.8 |
64.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.473 |
8.45 |
8.45 |
4.408 |
90.0 |
90.0 |
90.0 |
DFT |
31.511 |
8.564 |
8.564 |
4.297 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.3 |
40.9 |
38.9 |
0.0 |
0.0 |
0.0 |
40.9 |
52.3 |
38.9 |
0.0 |
0.0 |
0.0 |
38.9 |
38.9 |
55.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
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 |
30.721 |
6.046 |
6.046 |
11.645 |
90.0 |
90.0 |
120.0 |
DFT |
32.733 |
6.69 |
6.69 |
10.134 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.1 |
45.3 |
35.9 |
0.0 |
0.0 |
0.0 |
45.3 |
59.1 |
35.9 |
0.0 |
0.0 |
0.0 |
35.9 |
35.9 |
63.9 |
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 |
0.0 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.58 |
5.958 |
5.958 |
8.661 |
90.0 |
90.0 |
120.0 |
DFT |
29.543 |
5.94 |
5.94 |
8.702 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.0 |
45.0 |
36.0 |
0.0 |
0.0 |
0.0 |
45.0 |
65.0 |
36.0 |
0.0 |
0.0 |
0.0 |
36.0 |
36.0 |
74.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.754 |
7.808 |
7.808 |
7.808 |
90.0 |
90.0 |
90.0 |
DFT |
29.741 |
7.807 |
7.807 |
7.807 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.4 |
51.2 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
42.4 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
51.2 |
42.4 |
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 |
12.0 |
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 |
29.208 |
6.883 |
6.883 |
11.389 |
90.0 |
90.0 |
120.0 |
DFT |
28.942 |
6.889 |
6.889 |
11.266 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.4 |
40.5 |
32.9 |
0.0 |
0.0 |
0.0 |
40.5 |
58.4 |
32.9 |
0.0 |
0.0 |
0.0 |
32.9 |
32.9 |
56.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
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 |
29.08 |
4.909 |
4.909 |
19.308 |
90.0 |
90.0 |
90.0 |
DFT |
28.998 |
4.895 |
4.895 |
19.365 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.5 |
43.9 |
46.2 |
0.0 |
0.0 |
0.0 |
43.9 |
56.5 |
46.2 |
0.0 |
0.0 |
0.0 |
46.2 |
46.2 |
58.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
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 |
29.88 |
3.525 |
3.525 |
4.81 |
90.0 |
90.0 |
90.0 |
DFT |
29.972 |
3.472 |
3.472 |
4.974 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.9 |
40.6 |
40.0 |
0.0 |
0.0 |
0.0 |
40.6 |
62.9 |
40.0 |
0.0 |
0.0 |
0.0 |
40.0 |
40.0 |
45.3 |
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 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.091 |
7.75 |
7.75 |
7.75 |
90.0 |
90.0 |
90.0 |
DFT |
28.661 |
7.711 |
7.711 |
7.711 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.7 |
53.5 |
53.5 |
0.0 |
0.0 |
0.0 |
53.5 |
43.7 |
53.5 |
0.0 |
0.0 |
0.0 |
53.5 |
53.5 |
43.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |