gtinv-722 (Zn-Sn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Zn |
1.0 |
0.0 |
Sn |
The convex hull and stable structures are obtained by performing local structure optimizations only from structure prototypes used for estimating the MLP. Therefore, they are often inconsistent with experimental structures and/or theoretical globally-stable structures. In addition, the prototype is used as the structure legend in the figure. Therefore, the structure type of the converged structure is sometimes different from that shown in the legend even if the potential energy surface predicted by MLP is almost the same as the true one.
Equation of state for each structure
Prototype structure energy
Phonon density of states
Prototype structure energy, Lattice constants, Elastic constants
Prototype |
MLP (eV/atom) |
DFT (eV/atom) |
---|---|---|
icsd-97006-10-[InMg2] |
-2.87835 |
-2.87429 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.84769 |
-2.85043 |
icsd-105521-10-[Al5W] |
-2.73625 |
-2.73604 |
icsd-150584-10-[Fe13Ge3] |
-2.69602 |
-2.68136 |
icsd-648748-10-[Pd4Se] |
-2.6915 |
-2.69791 |
icsd-107998-10-[MoNi4] |
-2.67838 |
-2.68139 |
icsd-42773-10-[IrGe4] |
-2.67536 |
-2.67465 |
icsd-167735-10-[Ru2B3] |
-2.64709 |
-2.65314 |
icsd-424636-10-[MnGa4] |
-2.61081 |
-2.60462 |
icsd-108762-10-[Hg4Pt] |
-2.6107 |
-2.60463 |
icsd-639148-10-[NiHg4] |
-2.6107 |
-2.60463 |
icsd-104506-01-[Ni3Sn] |
-2.55325 |
-2.54769 |
icsd-260285-01-[UCl3] |
-2.55274 |
-2.54713 |
icsd-649037-01-[Ni3Ti] |
-2.54898 |
-2.5452 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.54846 |
-2.54154 |
icsd-189695-01-[CuHg2Ti] |
-2.54846 |
-2.54154 |
icsd-69199-01-[U3Si] |
-2.54107 |
-2.54527 |
icsd-609153-01-[AlPt3] |
-2.54106 |
-2.54496 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.54106 |
-2.54514 |
icsd-99787-10-[Fe3Pt] |
-2.54106 |
-2.54514 |
icsd-648572-01-[CuInPt2] |
-2.54106 |
-2.54514 |
icsd-416747-01-[Al3Zr] |
-2.54029 |
-2.5456 |
icsd-640726-10-[CuSmP2] |
-2.54027 |
-2.54559 |
icsd-643301-01-[Au3Cd] |
-2.54026 |
-2.54557 |
icsd-420250-01-[LiPd2Tl] |
-2.53823 |
-2.54528 |
icsd-635208-10-[CoGa3] |
-2.51136 |
-2.51909 |
icsd-635642-01-[Hg5Mn2] |
-2.48177 |
-2.4834 |
icsd-30446-01-[Fe2B] |
-2.42553 |
-2.42658 |
icsd-638227-10-[Fluorite-CaF2] |
-2.41863 |
-2.42029 |
icsd-248490-10-[Pt2Si] |
-2.41862 |
-2.41992 |
icsd-169457-10-[ZrH2] |
-2.41858 |
-2.41986 |
icsd-155842-10-[Co5Fe11] |
-2.40115 |
-2.41049 |
icsd-58607-10-[Au2Ti] |
-2.39657 |
-2.39579 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.39657 |
-2.39579 |
icsd-58471-01-[CuZr2] |
-2.39656 |
-2.3958 |
icsd-69557-10-[CdI2(hP9)] |
-2.38942 |
-2.38849 |
icsd-611176-01-[Fe2P] |
-2.38022 |
-2.38896 |
icsd-105948-01-[InNi2] |
-2.36853 |
-2.36548 |
icsd-161133-10-[Fe2Si(HT)] |
-2.36852 |
-2.36548 |
icsd-5258-01-[FeSi2] |
-2.36729 |
-2.36686 |
icsd-16504-01-[CrSi2] |
-2.36272 |
-2.3579 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.3626 |
-2.36359 |
icsd-409859-10-[La2Sb] |
-2.35854 |
-2.35893 |
icsd-655706-10-[Cu2Te(HT)] |
-2.35776 |
-2.35695 |
icsd-106786-10-[Hg2Pt] |
-2.345 |
-2.35413 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.31509 |
-2.31558 |
icsd-105726-01-[Pd5Ti3] |
-2.29852 |
-2.29467 |
icsd-59586-01-[Pd5Th3] |
-2.29237 |
-2.28666 |
icsd-639227-10-[Si2U3] |
-2.26042 |
-2.26242 |
icsd-659829-01-[Al2Li3] |
-2.25769 |
-2.25339 |
icsd-239-10-[Cu3Se2] |
-2.25192 |
-2.25292 |
icsd-185626-10-[Al3Ni2] |
-2.24534 |
-2.24771 |
icsd-629380-10-[Al3Os2] |
-2.23853 |
-2.23642 |
icsd-103995-01-[Ga3Ti2] |
-2.22261 |
-2.22806 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.22095 |
-2.22126 |
icsd-629406-10-[Cu4Ti3] |
-2.19369 |
-2.19619 |
icsd-73839-10-[Ni3S2] |
-2.19072 |
-2.1877 |
icsd-16606-01-[Nb3Te4] |
-2.16261 |
-2.16491 |
icsd-246555-10-[Co2Nd] |
-2.14102 |
-2.14223 |
icsd-639879-10-[In5In4] |
-2.12971 |
-2.12618 |
icsd-639037-01-[HgIn] |
-2.03261 |
-2.03692 |
icsd-659806-01-[GeTe(subcell)] |
-2.03261 |
-2.03692 |
icsd-52294-01-[GeTe(supercell)] |
-2.03261 |
-2.03692 |
icsd-100654-01-[BiSe] |
-2.02241 |
-2.02491 |
icsd-611618-01-[TiAs] |
-2.02073 |
-2.017 |
icsd-618702-01-[ScTe] |
-2.02073 |
-2.017 |
icsd-102712-01-[CoU] |
-2.01685 |
-2.00598 |
icsd-650527-01-[CsCl] |
-2.01608 |
-2.00361 |
icsd-626692-01-[Nickeline-NiAs] |
-2.01186 |
-2.01098 |
icsd-168897-01-[LaI] |
-2.01186 |
-2.01098 |
icsd-611457-01-[NbAs] |
-2.00679 |
-2.01244 |
icsd-105636-01-[PbU] |
-2.00679 |
-2.01244 |
icsd-106325-01-[BiIn] |
-2.00504 |
-2.00767 |
icsd-59508-01-[AuCu] |
-2.00485 |
-2.00677 |
icsd-108707-01-[HgMn] |
-2.00485 |
-2.00677 |
icsd-633467-01-[FeSe(tP2)] |
-2.00484 |
-2.00677 |
icsd-42428-01-[Fe3Pt] |
-2.00482 |
-2.00747 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.99963 |
-1.99698 |
icsd-42472-01-[CoO] |
-1.99798 |
-1.99794 |
icsd-181788-01-[NaCl] |
-1.99794 |
-1.99735 |
icsd-55492-01-[BaPt] |
-1.99144 |
-1.98367 |
icsd-618295-01-[MoC1-x] |
-1.99002 |
-1.98998 |
icsd-161109-01-[CoSn] |
-1.98779 |
-1.98364 |
icsd-644708-01-[WC] |
-1.98764 |
-1.98834 |
icsd-659856-01-[LiPt] |
-1.98763 |
-1.98834 |
icsd-103775-01-[NaTl] |
-1.96608 |
-1.96648 |
icsd-240119-01-[AlLi] |
-1.96603 |
-1.96711 |
icsd-639879-01-[In5In4] |
-1.92829 |
-1.9286 |
icsd-262070-01-[AlLi(hP8)] |
-1.91906 |
-1.91755 |
icsd-16606-10-[Nb3Te4] |
-1.88518 |
-1.87291 |
icsd-629406-01-[Cu4Ti3] |
-1.87786 |
-1.87929 |
icsd-239-01-[Cu3Se2] |
-1.84844 |
-1.84706 |
icsd-185626-01-[Al3Ni2] |
-1.82999 |
-1.83422 |
icsd-73839-01-[Ni3S2] |
-1.81723 |
-1.82462 |
icsd-103995-10-[Ga3Ti2] |
-1.81079 |
-1.80834 |
icsd-629380-01-[Al3Os2] |
-1.79708 |
-1.79757 |
icsd-59586-10-[Pd5Th3] |
-1.7858 |
-1.78553 |
icsd-659829-10-[Al2Li3] |
-1.77042 |
-1.75908 |
icsd-639227-01-[Si2U3] |
-1.74851 |
-1.74761 |
icsd-105726-10-[Pd5Ti3] |
-1.74458 |
-1.74435 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.73724 |
-1.73755 |
icsd-409859-01-[La2Sb] |
-1.72543 |
-1.72515 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.71767 |
-1.71889 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.71754 |
-1.71973 |
icsd-246555-01-[Co2Nd] |
-1.71088 |
-1.70741 |
icsd-30446-10-[Fe2B] |
-1.69237 |
-1.69182 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.67059 |
-1.67057 |
icsd-58471-10-[CuZr2] |
-1.67058 |
-1.67057 |
icsd-16504-10-[CrSi2] |
-1.66377 |
-1.66331 |
icsd-169457-01-[ZrH2] |
-1.66246 |
-1.66285 |
icsd-638227-01-[Fluorite-CaF2] |
-1.66245 |
-1.66307 |
icsd-248490-01-[Pt2Si] |
-1.66245 |
-1.66283 |
icsd-69557-01-[CdI2(hP9)] |
-1.66066 |
-1.6613 |
icsd-58607-01-[Au2Ti] |
-1.65906 |
-1.65782 |
icsd-611176-10-[Fe2P] |
-1.65799 |
-1.67311 |
icsd-106786-01-[Hg2Pt] |
-1.64224 |
-1.63985 |
icsd-105948-10-[InNi2] |
-1.61951 |
-1.62067 |
icsd-161133-01-[Fe2Si(HT)] |
-1.6195 |
-1.62068 |
icsd-655706-01-[Cu2Te(HT)] |
-1.61714 |
-1.61721 |
icsd-5258-10-[FeSi2] |
-1.59322 |
-1.59476 |
icsd-155842-01-[Co5Fe11] |
-1.58184 |
-1.58325 |
icsd-635642-10-[Hg5Mn2] |
-1.57963 |
-1.59008 |
icsd-260285-10-[UCl3] |
-1.50812 |
-1.50741 |
icsd-104506-10-[Ni3Sn] |
-1.50797 |
-1.50782 |
icsd-649037-10-[Ni3Ti] |
-1.50353 |
-1.50687 |
icsd-643301-10-[Au3Cd] |
-1.49947 |
-1.49801 |
icsd-640726-01-[CuSmP2] |
-1.49945 |
-1.49799 |
icsd-416747-10-[Al3Zr] |
-1.49943 |
-1.49799 |
icsd-420250-10-[LiPd2Tl] |
-1.49839 |
-1.49643 |
icsd-105191-10-[Al3Ti] |
-1.49839 |
-1.49643 |
icsd-69199-10-[U3Si] |
-1.49682 |
-1.49786 |
icsd-609153-10-[AlPt3] |
-1.4968 |
-1.49785 |
icsd-648572-10-[CuInPt2] |
-1.4968 |
-1.49788 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.4968 |
-1.49788 |
icsd-99787-01-[Fe3Pt] |
-1.49679 |
-1.49787 |
icsd-189695-10-[CuHg2Ti] |
-1.45043 |
-1.44504 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.45043 |
-1.44504 |
icsd-107998-01-[MoNi4] |
-1.41439 |
-1.41825 |
icsd-42773-01-[IrGe4] |
-1.41322 |
-1.41484 |
icsd-648748-01-[Pd4Se] |
-1.38221 |
-1.38277 |
icsd-167735-01-[Ru2B3] |
-1.37715 |
-1.3778 |
icsd-635208-01-[CoGa3] |
-1.37713 |
-1.36764 |
icsd-150584-01-[Fe13Ge3] |
-1.34238 |
-1.33543 |
icsd-105521-01-[Al5W] |
-1.32595 |
-1.32209 |
icsd-97006-01-[InMg2] |
-1.20353 |
-1.20384 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.19192 |
-1.19389 |
icsd-639148-01-[NiHg4] |
-1.10003 |
-1.09947 |
icsd-108762-01-[Hg4Pt] |
-1.10003 |
-1.09947 |
icsd-424636-01-[MnGa4] |
-1.10003 |
-1.09947 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.176 |
7.079 |
7.079 |
7.079 |
90.0 |
90.0 |
90.0 |
DFT |
22.149 |
7.077 |
7.077 |
7.077 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.7 |
37.7 |
37.7 |
0.0 |
0.0 |
0.0 |
37.7 |
53.7 |
37.7 |
0.0 |
0.0 |
0.0 |
37.7 |
37.7 |
53.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.2 |
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 |
20.051 |
6.365 |
3.479 |
5.648 |
90.0 |
90.0 |
105.86 |
DFT |
20.372 |
5.001 |
5.001 |
5.643 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.0 |
43.7 |
43.7 |
0.0 |
0.0 |
-2.6 |
43.7 |
55.0 |
42.0 |
0.0 |
0.0 |
4.2 |
43.7 |
42.0 |
84.2 |
0.0 |
0.0 |
0.5 |
0.0 |
0.0 |
0.0 |
14.1 |
1.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.0 |
17.3 |
0.0 |
-2.6 |
4.2 |
0.5 |
0.0 |
0.0 |
10.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.006 |
3.495 |
3.495 |
4.351 |
90.0 |
90.0 |
120.0 |
DFT |
22.879 |
3.456 |
3.456 |
4.424 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.5 |
30.3 |
36.7 |
0.0 |
0.0 |
0.0 |
30.3 |
32.5 |
36.7 |
0.0 |
0.0 |
0.0 |
36.7 |
36.7 |
64.5 |
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 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.237 |
6.611 |
6.611 |
4.172 |
90.0 |
90.0 |
90.0 |
DFT |
17.927 |
6.585 |
6.585 |
4.134 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.1 |
55.2 |
48.0 |
0.0 |
0.0 |
10.7 |
55.2 |
71.1 |
48.0 |
0.0 |
0.0 |
-10.7 |
48.0 |
48.0 |
69.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.8 |
0.0 |
10.7 |
-10.7 |
0.0 |
0.0 |
0.0 |
-8.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.63 |
3.51 |
3.51 |
3.51 |
90.0 |
90.0 |
90.0 |
DFT |
22.103 |
3.536 |
3.536 |
3.536 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.1 |
54.8 |
54.8 |
0.0 |
0.0 |
0.0 |
54.8 |
73.1 |
54.8 |
0.0 |
0.0 |
0.0 |
54.8 |
54.8 |
73.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.853 |
4.225 |
4.225 |
4.225 |
90.0 |
90.0 |
90.0 |
DFT |
18.638 |
4.209 |
4.209 |
4.209 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.5 |
34.3 |
34.3 |
0.0 |
0.0 |
0.0 |
34.3 |
71.5 |
34.3 |
0.0 |
0.0 |
0.0 |
34.3 |
34.3 |
71.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.767 |
4.026 |
4.026 |
7.318 |
90.0 |
90.0 |
90.0 |
DFT |
19.668 |
4.025 |
4.025 |
7.284 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.6 |
46.0 |
45.1 |
0.0 |
0.0 |
0.0 |
46.0 |
68.6 |
45.1 |
0.0 |
0.0 |
0.0 |
45.1 |
45.1 |
70.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.626 |
5.26 |
5.26 |
14.818 |
90.0 |
90.0 |
90.0 |
DFT |
25.35 |
4.562 |
4.562 |
19.492 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.1 |
38.2 |
38.9 |
0.0 |
0.0 |
0.0 |
38.2 |
47.1 |
38.9 |
0.0 |
0.0 |
0.0 |
38.9 |
38.9 |
42.1 |
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 |
4.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.896 |
5.679 |
5.679 |
5.679 |
90.0 |
90.0 |
90.0 |
DFT |
22.503 |
5.646 |
5.646 |
5.646 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.3 |
42.0 |
42.0 |
0.0 |
0.0 |
0.0 |
42.0 |
45.3 |
42.0 |
0.0 |
0.0 |
0.0 |
42.0 |
42.0 |
45.3 |
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 |
-1.3 |
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 |
22.15 |
8.295 |
8.295 |
3.219 |
90.0 |
90.0 |
90.0 |
DFT |
22.565 |
7.996 |
7.996 |
3.529 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.5 |
56.8 |
42.7 |
0.0 |
0.0 |
0.0 |
56.8 |
57.5 |
42.7 |
0.0 |
0.0 |
0.0 |
42.7 |
42.7 |
73.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
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 |
18.813 |
6.304 |
10.838 |
4.406 |
90.0 |
90.0 |
90.0 |
DFT |
19.253 |
6.529 |
11.126 |
4.241 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.6 |
46.6 |
48.1 |
0.0 |
0.0 |
0.0 |
46.6 |
45.5 |
46.3 |
0.0 |
0.0 |
0.0 |
48.1 |
46.3 |
76.9 |
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 |
4.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.39 |
4.065 |
13.677 |
7.897 |
90.0 |
90.0 |
90.0 |
DFT |
24.164 |
3.451 |
15.34 |
8.217 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.8 |
37.9 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
49.2 |
33.7 |
0.0 |
0.0 |
0.0 |
37.9 |
33.7 |
49.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.301 |
4.291 |
4.291 |
7.919 |
90.0 |
90.0 |
90.0 |
DFT |
24.678 |
4.371 |
4.371 |
7.748 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-17034.2 |
17152.1 |
50.1 |
0.0 |
0.0 |
0.0 |
17152.1 |
-17034.2 |
50.1 |
0.0 |
0.0 |
0.0 |
50.1 |
50.1 |
86.3 |
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 |
33.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.125 |
6.666 |
11.546 |
5.223 |
90.0 |
90.0 |
90.0 |
DFT |
25.166 |
6.545 |
11.363 |
5.414 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.0 |
41.1 |
30.9 |
0.0 |
0.0 |
0.0 |
41.1 |
43.0 |
30.9 |
0.0 |
0.0 |
0.0 |
30.9 |
30.9 |
51.0 |
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 |
1.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.22 |
6.649 |
6.649 |
10.538 |
90.0 |
90.0 |
120.0 |
DFT |
25.289 |
6.589 |
6.589 |
10.763 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43220.7 |
404.2 |
-4023.1 |
-11192.4 |
20424.2 |
-8072.3 |
404.2 |
-23209.3 |
-6487.0 |
398.3 |
-6684.7 |
6524.7 |
-4023.1 |
-6487.0 |
-19195.6 |
-10179.6 |
5877.2 |
-7912.8 |
-11192.4 |
398.3 |
-10179.6 |
3.9 |
0.0 |
-3823.6 |
20424.2 |
-6684.7 |
5877.2 |
0.0 |
3.9 |
0.0 |
-8072.3 |
6524.7 |
-7912.8 |
-3823.6 |
0.0 |
5966.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.709 |
3.131 |
11.988 |
9.932 |
90.0 |
90.0 |
90.0 |
DFT |
20.361 |
3.045 |
11.974 |
10.053 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.0 |
44.0 |
47.9 |
0.0 |
0.0 |
0.0 |
44.0 |
59.4 |
48.0 |
0.0 |
0.0 |
0.0 |
47.9 |
48.0 |
54.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-36211.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.798 |
8.584 |
8.584 |
3.501 |
90.0 |
90.0 |
90.0 |
DFT |
25.61 |
7.964 |
7.964 |
4.038 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.9 |
29.8 |
32.8 |
0.0 |
0.0 |
9.1 |
29.8 |
47.9 |
32.8 |
0.0 |
0.0 |
-9.1 |
32.8 |
32.8 |
44.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.9 |
0.0 |
9.1 |
-9.1 |
0.0 |
0.0 |
0.0 |
9.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.353 |
5.372 |
5.372 |
9.291 |
90.0 |
90.0 |
120.0 |
DFT |
19.565 |
5.374 |
5.374 |
9.388 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.3 |
74.1 |
66.2 |
0.0 |
0.0 |
0.0 |
74.1 |
97.3 |
66.2 |
0.0 |
0.0 |
0.0 |
66.2 |
66.2 |
58.3 |
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 |
7.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.807 |
5.634 |
5.634 |
8.121 |
90.0 |
90.0 |
120.0 |
DFT |
24.433 |
5.565 |
5.565 |
8.198 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.1 |
51.8 |
44.7 |
0.0 |
0.0 |
0.0 |
51.8 |
58.1 |
44.7 |
0.0 |
0.0 |
0.0 |
44.7 |
44.7 |
67.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
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 |
25.481 |
7.415 |
7.415 |
7.415 |
90.0 |
90.0 |
90.0 |
DFT |
25.345 |
7.402 |
7.402 |
7.402 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.8 |
41.6 |
41.6 |
0.0 |
0.0 |
0.0 |
41.6 |
49.8 |
41.6 |
0.0 |
0.0 |
0.0 |
41.6 |
41.6 |
49.8 |
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 |
9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.955 |
5.104 |
5.104 |
6.371 |
90.0 |
90.0 |
120.0 |
DFT |
24.26 |
5.099 |
5.099 |
6.466 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.1 |
43.1 |
36.9 |
0.0 |
0.0 |
0.0 |
43.1 |
55.1 |
36.9 |
0.0 |
0.0 |
0.0 |
36.9 |
36.9 |
53.8 |
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 |
6.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.349 |
4.663 |
4.663 |
4.663 |
90.0 |
90.0 |
90.0 |
DFT |
25.299 |
4.66 |
4.66 |
4.66 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.7 |
37.9 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
37.7 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
37.9 |
37.7 |
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 |
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 |
22.712 |
3.504 |
3.504 |
8.542 |
90.0 |
90.0 |
120.0 |
DFT |
22.553 |
3.446 |
3.446 |
8.77 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.6 |
37.8 |
35.7 |
0.0 |
0.0 |
0.0 |
37.8 |
40.6 |
35.7 |
0.0 |
0.0 |
0.0 |
35.7 |
35.7 |
68.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
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 |
19.091 |
4.237 |
4.237 |
8.507 |
90.0 |
90.0 |
90.0 |
DFT |
18.634 |
4.215 |
4.215 |
8.39 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.8 |
50.7 |
49.6 |
0.0 |
0.0 |
0.0 |
50.7 |
69.8 |
49.6 |
0.0 |
0.0 |
0.0 |
49.6 |
49.6 |
81.2 |
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 |
-11.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.692 |
7.792 |
7.792 |
3.902 |
90.0 |
90.0 |
90.0 |
DFT |
23.262 |
7.433 |
7.433 |
4.211 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.8 |
45.9 |
48.2 |
0.0 |
0.0 |
0.0 |
45.9 |
51.8 |
48.2 |
0.0 |
0.0 |
0.0 |
48.2 |
48.2 |
58.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.3 |
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 |
26.117 |
7.444 |
7.444 |
6.531 |
90.0 |
90.0 |
120.0 |
DFT |
27.52 |
6.78 |
6.78 |
8.295 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.7 |
33.2 |
36.9 |
0.0 |
0.0 |
0.0 |
33.2 |
43.7 |
36.9 |
0.0 |
0.0 |
0.0 |
36.9 |
36.9 |
48.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.264 |
5.422 |
5.594 |
8.669 |
73.22 |
114.14 |
130.49 |
DFT |
20.043 |
5.208 |
5.208 |
7.68 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.7 |
48.2 |
46.9 |
0.2 |
2.0 |
11.7 |
48.2 |
71.1 |
40.2 |
-3.8 |
3.0 |
2.8 |
46.9 |
40.2 |
62.4 |
6.4 |
-2.5 |
1.5 |
0.2 |
-3.8 |
6.4 |
7.1 |
-2.0 |
2.0 |
2.0 |
3.0 |
-2.5 |
-2.0 |
3.5 |
-1.7 |
11.7 |
2.8 |
1.5 |
2.0 |
-1.7 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.537 |
7.221 |
7.221 |
7.221 |
90.0 |
90.0 |
90.0 |
DFT |
23.054 |
7.172 |
7.172 |
7.172 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.5 |
39.8 |
39.8 |
0.0 |
0.0 |
0.0 |
39.8 |
31.5 |
39.8 |
0.0 |
0.0 |
0.0 |
39.8 |
39.8 |
31.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-14.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-14.1 |
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 |
18.827 |
6.244 |
6.244 |
8.92 |
90.0 |
90.0 |
120.0 |
DFT |
19.106 |
6.444 |
6.444 |
8.5 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.2 |
46.6 |
49.6 |
0.0 |
0.0 |
0.0 |
46.6 |
53.2 |
49.6 |
0.0 |
0.0 |
0.0 |
49.6 |
49.6 |
74.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.534 |
4.618 |
4.618 |
15.676 |
90.0 |
90.0 |
69.25 |
DFT |
18.67 |
4.211 |
4.211 |
16.847 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.4 |
52.8 |
44.0 |
0.0 |
0.0 |
-11.2 |
52.8 |
87.7 |
46.5 |
0.0 |
0.0 |
-12.8 |
44.0 |
46.5 |
60.4 |
0.0 |
0.0 |
-3.5 |
0.0 |
0.0 |
0.0 |
3.1 |
-6.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.0 |
-1.4 |
0.0 |
-11.2 |
-12.8 |
-3.5 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.63 |
3.51 |
3.51 |
3.51 |
90.0 |
90.0 |
90.0 |
DFT |
22.069 |
3.297 |
3.297 |
4.06 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.1 |
54.8 |
54.8 |
0.0 |
0.0 |
0.0 |
54.8 |
73.1 |
54.8 |
0.0 |
0.0 |
0.0 |
54.8 |
54.8 |
73.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.306 |
6.76 |
6.76 |
6.76 |
90.0 |
90.0 |
90.0 |
DFT |
19.292 |
6.758 |
6.758 |
6.758 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.6 |
67.8 |
67.8 |
0.0 |
0.0 |
0.0 |
67.8 |
43.6 |
67.8 |
0.0 |
0.0 |
0.0 |
67.8 |
67.8 |
43.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-16.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-16.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-16.6 |