gtinv-182 (Si-Sn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Si |
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-167735-01-[Ru2B3] |
-3.93293 |
-3.93303 |
icsd-58745-10-[Fe6Ge6Mg] |
-3.91109 |
-3.90922 |
icsd-42773-01-[IrGe4] |
-3.88645 |
-3.89817 |
icsd-648748-01-[Pd4Se] |
-3.87852 |
-3.87854 |
icsd-97006-01-[InMg2] |
-3.84074 |
-3.83992 |
icsd-107998-01-[MoNi4] |
-3.82312 |
-3.82275 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.81882 |
-3.81931 |
icsd-649037-10-[Ni3Ti] |
-3.79812 |
-3.7996 |
icsd-16504-10-[CrSi2] |
-3.79379 |
-3.79312 |
icsd-150584-01-[Fe13Ge3] |
-3.76118 |
-3.76516 |
icsd-69557-01-[CdI2(hP9)] |
-3.7497 |
-3.75168 |
icsd-106786-01-[Hg2Pt] |
-3.74935 |
-3.74854 |
icsd-611176-10-[Fe2P] |
-3.74683 |
-3.74939 |
icsd-239-01-[Cu3Se2] |
-3.73239 |
-3.73202 |
icsd-409859-01-[La2Sb] |
-3.73091 |
-3.73065 |
icsd-104506-10-[Ni3Sn] |
-3.72379 |
-3.72458 |
icsd-260285-10-[UCl3] |
-3.72351 |
-3.72438 |
icsd-659829-10-[Al2Li3] |
-3.72146 |
-3.71968 |
icsd-105521-01-[Al5W] |
-3.71783 |
-3.7181 |
icsd-635642-10-[Hg5Mn2] |
-3.70841 |
-3.71297 |
icsd-58471-10-[CuZr2] |
-3.70649 |
-3.70702 |
icsd-652553-01-[AlCr2-MoSi2] |
-3.70649 |
-3.70702 |
icsd-58607-01-[Au2Ti] |
-3.70648 |
-3.70701 |
icsd-59586-10-[Pd5Th3] |
-3.69947 |
-3.69994 |
icsd-69199-10-[U3Si] |
-3.69791 |
-3.70056 |
icsd-639879-01-[In5In4] |
-3.69274 |
-3.69256 |
icsd-185626-01-[Al3Ni2] |
-3.69051 |
-3.69153 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.65316 |
-3.65354 |
icsd-246555-01-[Co2Nd] |
-3.64999 |
-3.6504 |
icsd-105726-10-[Pd5Ti3] |
-3.62937 |
-3.62949 |
icsd-103995-10-[Ga3Ti2] |
-3.62736 |
-3.62724 |
icsd-629380-01-[Al3Os2] |
-3.62669 |
-3.62704 |
icsd-629406-01-[Cu4Ti3] |
-3.62605 |
-3.62636 |
icsd-30446-10-[Fe2B] |
-3.62483 |
-3.62605 |
icsd-155842-01-[Co5Fe11] |
-3.61259 |
-3.61401 |
icsd-189695-10-[CuHg2Ti] |
-3.6039 |
-3.60439 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-3.6039 |
-3.60439 |
icsd-655706-01-[Cu2Te(HT)] |
-3.59749 |
-3.59719 |
icsd-105191-10-[Al3Ti] |
-3.58836 |
-3.58963 |
icsd-420250-10-[LiPd2Tl] |
-3.58833 |
-3.58963 |
icsd-640726-01-[CuSmP2] |
-3.58394 |
-3.58311 |
icsd-416747-10-[Al3Zr] |
-3.5839 |
-3.58311 |
icsd-643301-10-[Au3Cd] |
-3.5838 |
-3.58316 |
icsd-609153-10-[AlPt3] |
-3.58262 |
-3.5842 |
icsd-99787-01-[Fe3Pt] |
-3.58126 |
-3.58374 |
icsd-648572-10-[CuInPt2] |
-3.58124 |
-3.58377 |
icsd-181127-01-[Auricupride-AuCu3] |
-3.58124 |
-3.58377 |
icsd-100654-01-[BiSe] |
-3.57765 |
-3.57743 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-3.55921 |
-3.55929 |
icsd-73839-01-[Ni3S2] |
-3.55395 |
-3.55339 |
icsd-659829-01-[Al2Li3] |
-3.54557 |
-3.54368 |
icsd-102712-01-[CoU] |
-3.53019 |
-3.52969 |
icsd-635060-01-[Fersilicite-FeSi] |
-3.52112 |
-3.52106 |
icsd-181788-01-[NaCl] |
-3.52109 |
-3.52119 |
icsd-42472-01-[CoO] |
-3.52109 |
-3.52114 |
icsd-659806-01-[GeTe(subcell)] |
-3.52079 |
-3.52153 |
icsd-639037-01-[HgIn] |
-3.52079 |
-3.52153 |
icsd-16606-01-[Nb3Te4] |
-3.51667 |
-3.51877 |
icsd-168897-01-[LaI] |
-3.51204 |
-3.51125 |
icsd-16606-10-[Nb3Te4] |
-3.51146 |
-3.51798 |
icsd-626692-01-[Nickeline-NiAs] |
-3.50987 |
-3.51136 |
icsd-105948-10-[InNi2] |
-3.5086 |
-3.50861 |
icsd-161133-01-[Fe2Si(HT)] |
-3.50859 |
-3.50861 |
icsd-169457-01-[ZrH2] |
-3.50045 |
-3.50026 |
icsd-5258-10-[FeSi2] |
-3.49512 |
-3.49545 |
icsd-55492-01-[BaPt] |
-3.47867 |
-3.47657 |
icsd-635208-01-[CoGa3] |
-3.47846 |
-3.48191 |
icsd-629406-10-[Cu4Ti3] |
-3.46661 |
-3.4673 |
icsd-639879-10-[In5In4] |
-3.46605 |
-3.47162 |
icsd-239-10-[Cu3Se2] |
-3.45753 |
-3.45638 |
icsd-639227-10-[Si2U3] |
-3.42255 |
-3.42264 |
icsd-618295-01-[MoC1-x] |
-3.42041 |
-3.4203 |
icsd-639227-01-[Si2U3] |
-3.41641 |
-3.41701 |
icsd-185626-10-[Al3Ni2] |
-3.41206 |
-3.4157 |
icsd-42428-01-[Fe3Pt] |
-3.40071 |
-3.402 |
icsd-650527-01-[CsCl] |
-3.40062 |
-3.402 |
icsd-633467-01-[FeSe(tP2)] |
-3.39936 |
-3.39936 |
icsd-59508-01-[AuCu] |
-3.39932 |
-3.39935 |
icsd-108707-01-[HgMn] |
-3.39931 |
-3.39935 |
icsd-106325-01-[BiIn] |
-3.39909 |
-3.39892 |
icsd-69557-10-[CdI2(hP9)] |
-3.39534 |
-3.39446 |
icsd-161109-01-[CoSn] |
-3.3862 |
-3.38518 |
icsd-103995-01-[Ga3Ti2] |
-3.37382 |
-3.37441 |
icsd-611457-01-[NbAs] |
-3.37217 |
-3.37303 |
icsd-105636-01-[PbU] |
-3.37217 |
-3.37303 |
icsd-30446-01-[Fe2B] |
-3.36569 |
-3.36782 |
icsd-629380-10-[Al3Os2] |
-3.36397 |
-3.36282 |
icsd-73839-10-[Ni3S2] |
-3.36351 |
-3.36196 |
icsd-105726-01-[Pd5Ti3] |
-3.35857 |
-3.35825 |
icsd-58471-01-[CuZr2] |
-3.35016 |
-3.34913 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.34985 |
-3.34907 |
icsd-58607-10-[Au2Ti] |
-3.34967 |
-3.34904 |
icsd-103775-01-[NaTl] |
-3.34537 |
-3.34633 |
icsd-240119-01-[AlLi] |
-3.34521 |
-3.34574 |
icsd-248490-01-[Pt2Si] |
-3.34255 |
-3.34249 |
icsd-638227-01-[Fluorite-CaF2] |
-3.34254 |
-3.34302 |
icsd-169457-10-[ZrH2] |
-3.34085 |
-3.33975 |
icsd-248490-10-[Pt2Si] |
-3.34078 |
-3.33944 |
icsd-638227-10-[Fluorite-CaF2] |
-3.34077 |
-3.33961 |
icsd-611176-01-[Fe2P] |
-3.33247 |
-3.34673 |
icsd-659856-01-[LiPt] |
-3.33128 |
-3.33095 |
icsd-644708-01-[WC] |
-3.33122 |
-3.33094 |
icsd-611618-01-[TiAs] |
-3.32982 |
-3.33008 |
icsd-618702-01-[ScTe] |
-3.32982 |
-3.33008 |
icsd-52294-01-[GeTe(supercell)] |
-3.32967 |
-3.33004 |
icsd-655706-10-[Cu2Te(HT)] |
-3.32252 |
-3.32286 |
icsd-5258-01-[FeSi2] |
-3.31446 |
-3.31604 |
icsd-59586-01-[Pd5Th3] |
-3.31181 |
-3.31252 |
icsd-106786-10-[Hg2Pt] |
-3.31071 |
-3.31008 |
icsd-161133-10-[Fe2Si(HT)] |
-3.30872 |
-3.30756 |
icsd-105948-01-[InNi2] |
-3.30872 |
-3.30756 |
icsd-409859-10-[La2Sb] |
-3.30732 |
-3.3089 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.29511 |
-3.29502 |
icsd-107998-10-[MoNi4] |
-3.28068 |
-3.28104 |
icsd-648748-10-[Pd4Se] |
-3.27384 |
-3.26489 |
icsd-635642-01-[Hg5Mn2] |
-3.27279 |
-3.26512 |
icsd-42773-10-[IrGe4] |
-3.2695 |
-3.26315 |
icsd-155842-10-[Co5Fe11] |
-3.26565 |
-3.26209 |
icsd-16504-01-[CrSi2] |
-3.26506 |
-3.26638 |
icsd-167735-10-[Ru2B3] |
-3.25048 |
-3.24983 |
icsd-262070-01-[AlLi(hP8)] |
-3.248 |
-3.24971 |
icsd-104506-01-[Ni3Sn] |
-3.22917 |
-3.22864 |
icsd-260285-01-[UCl3] |
-3.22911 |
-3.22921 |
icsd-635208-10-[CoGa3] |
-3.22882 |
-3.2351 |
icsd-649037-01-[Ni3Ti] |
-3.22418 |
-3.21989 |
icsd-609153-01-[AlPt3] |
-3.21642 |
-3.21664 |
icsd-69199-01-[U3Si] |
-3.21642 |
-3.21671 |
icsd-648572-01-[CuInPt2] |
-3.21639 |
-3.21667 |
icsd-99787-10-[Fe3Pt] |
-3.21639 |
-3.21667 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.21639 |
-3.21667 |
icsd-420250-01-[LiPd2Tl] |
-3.21567 |
-3.21587 |
icsd-105191-01-[Al3Ti] |
-3.21567 |
-3.21587 |
icsd-643301-01-[Au3Cd] |
-3.21304 |
-3.2164 |
icsd-640726-10-[CuSmP2] |
-3.21301 |
-3.2164 |
icsd-416747-01-[Al3Zr] |
-3.213 |
-3.2164 |
icsd-189695-01-[CuHg2Ti] |
-3.21108 |
-3.21415 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.21068 |
-3.21416 |
icsd-150584-10-[Fe13Ge3] |
-3.19953 |
-3.19012 |
icsd-97006-10-[InMg2] |
-3.18481 |
-3.18574 |
icsd-105521-10-[Al5W] |
-3.1763 |
-3.17692 |
icsd-108762-01-[Hg4Pt] |
-3.17351 |
-3.17304 |
icsd-639148-01-[NiHg4] |
-3.17351 |
-3.17304 |
icsd-424636-01-[MnGa4] |
-3.17351 |
-3.17304 |
icsd-639148-10-[NiHg4] |
-3.16926 |
-3.17203 |
icsd-108762-10-[Hg4Pt] |
-3.16926 |
-3.17203 |
icsd-424636-10-[MnGa4] |
-3.16926 |
-3.17203 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.15017 |
-3.14962 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-3.13926 |
-3.13668 |
icsd-58745-01-[Fe6Ge6Mg] |
-3.04521 |
-3.04053 |
icsd-246555-10-[Co2Nd] |
-2.92034 |
-2.92006 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.152 |
7.284 |
7.284 |
7.284 |
90.0 |
90.0 |
90.0 |
DFT |
24.265 |
7.295 |
7.295 |
7.295 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.6 |
40.9 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
75.6 |
40.9 |
0.0 |
0.0 |
0.0 |
40.9 |
40.9 |
75.6 |
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 |
19.461 |
6.158 |
6.158 |
5.573 |
90.0 |
90.0 |
146.46 |
DFT |
19.65 |
4.934 |
4.934 |
5.592 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.9 |
54.8 |
49.3 |
0.0 |
0.0 |
5.8 |
54.8 |
100.1 |
50.9 |
0.0 |
0.0 |
1.6 |
49.3 |
50.9 |
72.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.3 |
0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.2 |
8.8 |
0.0 |
5.8 |
1.6 |
0.0 |
0.0 |
0.0 |
17.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.107 |
4.934 |
4.002 |
4.002 |
90.0 |
90.0 |
144.2 |
DFT |
21.889 |
3.244 |
3.244 |
4.803 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.9 |
84.5 |
64.3 |
0.0 |
0.0 |
9.7 |
84.5 |
127.9 |
49.1 |
0.0 |
0.0 |
44.3 |
64.3 |
49.1 |
104.9 |
0.0 |
0.0 |
-22.9 |
0.0 |
0.0 |
0.0 |
29.7 |
-31.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.6 |
50.8 |
0.0 |
9.7 |
44.3 |
-22.9 |
0.0 |
0.0 |
58.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.548 |
7.46 |
7.46 |
3.153 |
90.0 |
90.0 |
90.0 |
DFT |
17.734 |
7.316 |
7.316 |
3.313 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-1890.2 |
2053.8 |
60.8 |
0.0 |
-3148.0 |
-4023.5 |
2053.8 |
-1890.1 |
60.8 |
0.0 |
-2151.9 |
4023.5 |
60.8 |
60.8 |
66.3 |
0.0 |
-6572.1 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
2.5 |
0.0 |
-3148.0 |
-2151.9 |
-6572.1 |
2.5 |
16.2 |
-1512.2 |
-4023.5 |
4023.5 |
0.0 |
0.0 |
-1512.2 |
-6022.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.465 |
4.938 |
4.938 |
8.356 |
90.0 |
90.0 |
90.0 |
DFT |
24.968 |
4.53 |
4.53 |
9.733 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.8 |
53.5 |
51.6 |
0.0 |
0.0 |
0.0 |
53.5 |
49.8 |
51.6 |
0.0 |
0.0 |
0.0 |
51.6 |
51.6 |
65.7 |
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 |
-1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.574 |
3.507 |
3.507 |
3.507 |
90.0 |
90.0 |
90.0 |
DFT |
21.34 |
3.495 |
3.495 |
3.495 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.2 |
67.2 |
67.2 |
0.0 |
0.0 |
0.0 |
67.2 |
75.2 |
67.2 |
0.0 |
0.0 |
0.0 |
67.2 |
67.2 |
75.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.546 |
4.202 |
4.202 |
4.202 |
90.0 |
90.0 |
90.0 |
DFT |
18.482 |
4.197 |
4.197 |
4.197 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64.0 |
87.3 |
87.3 |
0.0 |
0.0 |
0.0 |
87.3 |
64.0 |
87.3 |
0.0 |
0.0 |
0.0 |
87.3 |
87.3 |
64.0 |
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 |
8.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.558 |
4.251 |
4.251 |
8.152 |
90.0 |
90.0 |
90.0 |
DFT |
24.657 |
4.239 |
4.239 |
8.234 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.7 |
75.7 |
44.4 |
0.0 |
0.0 |
0.0 |
75.7 |
93.7 |
44.4 |
0.0 |
0.0 |
0.0 |
44.4 |
44.4 |
65.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.071 |
4.933 |
4.933 |
16.482 |
90.0 |
90.0 |
90.0 |
DFT |
25.009 |
4.539 |
4.539 |
19.427 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.9 |
52.6 |
55.1 |
0.0 |
0.0 |
0.0 |
52.6 |
59.9 |
55.1 |
0.0 |
0.0 |
0.0 |
55.1 |
55.1 |
74.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-25.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-25.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.598 |
5.654 |
5.654 |
5.654 |
90.0 |
90.0 |
90.0 |
DFT |
22.607 |
5.655 |
5.655 |
5.655 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-122.6 |
150.3 |
149.8 |
0.0 |
0.0 |
0.0 |
150.3 |
-122.7 |
150.0 |
0.0 |
0.0 |
0.0 |
149.8 |
150.0 |
-122.3 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
13.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.5 |
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 |
22.036 |
7.651 |
7.651 |
3.764 |
90.0 |
90.0 |
90.0 |
DFT |
22.1 |
7.711 |
7.711 |
3.717 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51865.8 |
-10320.0 |
8649.0 |
-9132.3 |
1352.9 |
15395.5 |
-10320.0 |
9506.5 |
12067.0 |
0.0 |
-12899.8 |
0.0 |
8649.0 |
12067.0 |
75.8 |
0.0 |
0.0 |
0.0 |
-9132.3 |
0.0 |
0.0 |
2.0 |
0.0 |
0.0 |
1352.9 |
-12899.8 |
0.0 |
0.0 |
2.0 |
0.0 |
15395.5 |
0.0 |
0.0 |
0.0 |
0.0 |
17.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.431 |
7.606 |
13.173 |
3.263 |
90.0 |
90.0 |
90.0 |
DFT |
19.015 |
6.462 |
11.343 |
4.15 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.5 |
43.2 |
69654.1 |
69610.6 |
69606.2 |
0.0 |
43.2 |
66.8 |
102236.0 |
102186.9 |
102185.3 |
0.0 |
69654.1 |
102236.0 |
96468.1 |
48205.5 |
43354.3 |
0.0 |
69610.6 |
102186.9 |
48205.5 |
7.4 |
-4849.5 |
-0.2 |
69606.2 |
102185.3 |
43354.3 |
-4849.5 |
-9693.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.2 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.629 |
3.935 |
15.019 |
7.501 |
90.0 |
90.0 |
90.0 |
DFT |
24.2 |
3.997 |
14.127 |
7.715 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
423.1 |
31648.0 |
36896.1 |
-35822.4 |
0.0 |
0.0 |
31648.0 |
4663.4 |
5369.5 |
-7021.1 |
0.0 |
0.0 |
36896.1 |
5369.5 |
-4763.0 |
28808.9 |
0.0 |
0.0 |
-35822.4 |
-7021.1 |
28808.9 |
-17948.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.8 |
2.3 |
0.0 |
0.0 |
0.0 |
0.0 |
2.3 |
-14.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.586 |
4.285 |
4.285 |
8.032 |
90.0 |
90.0 |
90.0 |
DFT |
24.407 |
4.241 |
4.241 |
8.141 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-111651.4 |
111763.7 |
59.0 |
0.0 |
0.0 |
0.0 |
111763.7 |
-111651.4 |
59.0 |
0.0 |
0.0 |
0.0 |
59.0 |
59.0 |
80.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-121567.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-121567.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.289 |
7.354 |
7.203 |
4.192 |
90.0 |
90.0 |
108.69 |
DFT |
24.714 |
6.534 |
6.534 |
5.347 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.1 |
34.8 |
30.5 |
0.0 |
0.0 |
-8.5 |
34.8 |
53.1 |
44.6 |
0.0 |
0.0 |
3.5 |
30.5 |
44.6 |
71.5 |
0.0 |
0.0 |
15.1 |
0.0 |
0.0 |
0.0 |
19.2 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
7.4 |
0.0 |
-8.5 |
3.5 |
15.1 |
0.0 |
0.0 |
25.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.786 |
7.166 |
7.834 |
9.142 |
90.0 |
90.0 |
123.38 |
DFT |
24.881 |
6.561 |
6.561 |
10.678 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.7 |
48.7 |
50.9 |
0.0 |
0.0 |
6.3 |
48.7 |
64.8 |
45.9 |
0.0 |
0.0 |
-0.3 |
50.9 |
45.9 |
61.7 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
8.6 |
-0.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.7 |
8.9 |
0.0 |
6.3 |
-0.3 |
4.7 |
0.0 |
0.0 |
6.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.472 |
3.428 |
10.213 |
11.04 |
90.0 |
90.0 |
90.0 |
DFT |
21.193 |
3.43 |
10.249 |
10.851 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
113.8 |
76.0 |
46.6 |
0.0 |
0.0 |
0.0 |
76.0 |
112.5 |
60.5 |
0.0 |
0.0 |
0.0 |
46.6 |
60.5 |
96.7 |
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 |
11.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.654 |
8.516 |
8.516 |
3.675 |
90.0 |
90.0 |
90.0 |
DFT |
25.878 |
8.285 |
8.285 |
3.77 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.8 |
47.5 |
48.8 |
0.0 |
0.0 |
0.0 |
47.5 |
53.8 |
48.8 |
0.0 |
0.0 |
0.0 |
48.8 |
48.8 |
77.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.339 |
5.791 |
5.671 |
8.588 |
88.74 |
83.98 |
119.15 |
DFT |
18.887 |
5.479 |
5.479 |
8.719 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
78.0 |
48.4 |
58.2 |
0.1 |
-4.3 |
-3.7 |
48.4 |
78.5 |
59.4 |
-0.6 |
-0.7 |
1.8 |
58.2 |
59.4 |
82.9 |
1.8 |
3.5 |
-2.3 |
0.1 |
-0.6 |
1.8 |
10.7 |
1.9 |
-1.4 |
-4.3 |
-0.7 |
3.5 |
1.9 |
11.3 |
-0.8 |
-3.7 |
1.8 |
-2.3 |
-1.4 |
-0.8 |
14.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.425 |
6.683 |
4.057 |
8.747 |
90.0 |
90.0 |
105.24 |
DFT |
24.024 |
5.546 |
5.546 |
8.116 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.5 |
39.3 |
45.8 |
0.0 |
0.0 |
-8.9 |
39.3 |
59.0 |
41.3 |
0.0 |
0.0 |
-2.0 |
45.8 |
41.3 |
70.7 |
0.0 |
0.0 |
-7.3 |
0.0 |
0.0 |
0.0 |
7.1 |
0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.4 |
4.4 |
0.0 |
-8.9 |
-2.0 |
-7.3 |
0.0 |
0.0 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.49 |
7.416 |
7.416 |
7.416 |
90.0 |
90.0 |
90.0 |
DFT |
24.573 |
7.326 |
7.326 |
7.326 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.3 |
59.8 |
59.8 |
0.0 |
0.0 |
0.0 |
59.8 |
50.3 |
59.8 |
0.0 |
0.0 |
0.0 |
59.8 |
59.8 |
50.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
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 |
24.13 |
5.16 |
5.16 |
6.279 |
90.0 |
90.0 |
120.0 |
DFT |
23.599 |
5.149 |
5.149 |
6.167 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.0 |
58.7 |
41.2 |
0.0 |
0.0 |
0.0 |
58.7 |
62.0 |
41.2 |
0.0 |
0.0 |
0.0 |
41.2 |
41.2 |
97.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.78 |
4.628 |
4.628 |
4.628 |
90.0 |
90.0 |
90.0 |
DFT |
25.015 |
4.642 |
4.642 |
4.642 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.5 |
48.9 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
48.5 |
48.9 |
0.0 |
0.0 |
0.0 |
48.9 |
48.9 |
48.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.733 |
4.62 |
4.62 |
5.137 |
90.0 |
90.0 |
120.0 |
DFT |
23.166 |
4.116 |
4.116 |
6.314 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.6 |
58.6 |
56.2 |
0.0 |
0.0 |
0.0 |
58.6 |
85.6 |
56.2 |
0.0 |
0.0 |
0.0 |
56.2 |
56.2 |
91.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
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 |
18.41 |
3.991 |
3.991 |
9.246 |
90.0 |
90.0 |
90.0 |
DFT |
18.513 |
4.003 |
4.003 |
9.245 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-94588.8 |
-115213.8 |
-240070.0 |
0.0 |
0.0 |
0.0 |
-115213.8 |
14.8 |
70.1 |
0.0 |
0.0 |
0.0 |
-240070.0 |
70.1 |
98.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-236077.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-236077.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.189 |
7.623 |
7.623 |
3.991 |
90.0 |
90.0 |
90.0 |
DFT |
23.157 |
7.634 |
7.634 |
3.974 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.0 |
70.6 |
68.2 |
0.0 |
0.0 |
0.0 |
70.6 |
80.0 |
68.2 |
0.0 |
0.0 |
0.0 |
68.2 |
68.2 |
78.1 |
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 |
5.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.863 |
6.76 |
8.178 |
6.151 |
90.0 |
90.0 |
114.12 |
DFT |
31.2 |
8.639 |
8.639 |
5.792 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.4 |
44.9 |
49.8 |
0.0 |
0.0 |
-1.1 |
44.9 |
71.7 |
64.4 |
0.0 |
0.0 |
-1.8 |
49.8 |
64.4 |
86.8 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
6.4 |
0.0 |
-1.1 |
-1.8 |
-0.3 |
0.0 |
0.0 |
5.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.355 |
7.205 |
7.205 |
4.475 |
90.0 |
90.0 |
120.0 |
DFT |
22.425 |
7.257 |
7.257 |
4.425 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
145.8 |
65.8 |
74.5 |
0.0 |
0.0 |
0.0 |
65.8 |
145.8 |
74.5 |
0.0 |
0.0 |
0.0 |
74.5 |
74.5 |
140.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.206 |
7.083 |
7.083 |
7.083 |
90.0 |
90.0 |
90.0 |
DFT |
21.645 |
7.023 |
7.023 |
7.023 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.9 |
57.5 |
57.5 |
17263.5 |
0.0 |
15563.3 |
57.5 |
46.9 |
57.5 |
14959.4 |
0.0 |
1633.7 |
57.5 |
57.5 |
46.9 |
44220.7 |
0.0 |
4933.7 |
17263.5 |
14959.4 |
44220.7 |
22.8 |
8237.0 |
27399.5 |
0.0 |
0.0 |
0.0 |
8237.0 |
56319.1 |
-8543.8 |
15563.3 |
1633.7 |
4933.7 |
27399.5 |
-8543.8 |
-23867.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.584 |
7.185 |
7.185 |
7.008 |
90.0 |
90.0 |
120.0 |
DFT |
19.524 |
7.223 |
7.223 |
6.914 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.0 |
72.3 |
63.1 |
0.0 |
0.0 |
0.0 |
72.3 |
89.0 |
63.1 |
0.0 |
0.0 |
0.0 |
63.1 |
63.1 |
122.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.5 |
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 |
19.371 |
3.662 |
6.494 |
15.779 |
90.0 |
90.0 |
55.67 |
DFT |
18.504 |
4.157 |
4.157 |
17.132 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
126.9 |
17.0 |
4743.1 |
0.0 |
4653.7 |
0.0 |
17.0 |
175.9 |
-53375.4 |
0.0 |
-53410.4 |
0.0 |
4743.1 |
-53375.4 |
12965.1 |
0.0 |
6420.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-26463.3 |
0.0 |
0.0 |
4653.7 |
-53410.4 |
6420.8 |
0.0 |
75.6 |
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 |
21.574 |
3.507 |
3.507 |
3.507 |
90.0 |
90.0 |
90.0 |
DFT |
21.413 |
3.434 |
3.434 |
3.631 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.2 |
67.2 |
67.2 |
0.0 |
0.0 |
0.0 |
67.2 |
75.2 |
67.2 |
0.0 |
0.0 |
0.0 |
67.2 |
67.2 |
75.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.655 |
6.683 |
6.683 |
6.683 |
90.0 |
90.0 |
90.0 |
DFT |
18.252 |
6.634 |
6.634 |
6.634 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.1 |
62.9 |
62.9 |
0.0 |
0.0 |
0.0 |
62.9 |
68.1 |
62.9 |
0.0 |
0.0 |
0.0 |
62.9 |
62.9 |
68.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.9 |