pair-37 (Li-Zn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.3333 |
-0.1545 |
icsd-169457-01-[ZrH2] |
0.5 |
-0.2282 |
icsd-103775-01-[NaTl] |
0.5 |
-0.2282 |
icsd-240119-01-[AlLi] |
0.5 |
-0.2282 |
icsd-105636-01-[PbU] |
0.5 |
-0.2282 |
icsd-611457-01-[NbAs] |
0.75 |
-0.1804 |
icsd-188260-10-[Heusler-AlCu2Mn] |
0.75 |
-0.1804 |
icsd-189695-01-[CuHg2Ti] |
0.75 |
-0.1804 |
icsd-105191-01-[Al3Ti] |
0.75 |
-0.1804 |
icsd-420250-01-[LiPd2Tl] |
1.0 |
0.0 |
Zn |
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-150584-01-[Fe13Ge3] |
-1.58956 |
-1.58472 |
icsd-105191-10-[Al3Ti] |
-1.58532 |
-1.58548 |
icsd-420250-10-[LiPd2Tl] |
-1.58531 |
-1.58549 |
icsd-107998-01-[MoNi4] |
-1.58499 |
-1.59282 |
icsd-97006-01-[InMg2] |
-1.58431 |
-1.58377 |
icsd-105521-01-[Al5W] |
-1.58326 |
-1.5886 |
icsd-189695-10-[CuHg2Ti] |
-1.57815 |
-1.58327 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.57811 |
-1.58327 |
icsd-640726-01-[CuSmP2] |
-1.57731 |
-1.58096 |
icsd-643301-10-[Au3Cd] |
-1.57728 |
-1.58105 |
icsd-416747-10-[Al3Zr] |
-1.57725 |
-1.58102 |
icsd-260285-10-[UCl3] |
-1.5758 |
-1.57949 |
icsd-104506-10-[Ni3Sn] |
-1.57566 |
-1.57943 |
icsd-611176-10-[Fe2P] |
-1.57503 |
-1.55316 |
icsd-103775-01-[NaTl] |
-1.57371 |
-1.57104 |
icsd-611457-01-[NbAs] |
-1.57346 |
-1.57084 |
icsd-659829-10-[Al2Li3] |
-1.57343 |
-1.58165 |
icsd-649037-10-[Ni3Ti] |
-1.57322 |
-1.57807 |
icsd-105636-01-[PbU] |
-1.57305 |
-1.5708 |
icsd-240119-01-[AlLi] |
-1.5726 |
-1.57082 |
icsd-609153-10-[AlPt3] |
-1.57205 |
-1.57188 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.57195 |
-1.57166 |
icsd-99787-01-[Fe3Pt] |
-1.57194 |
-1.57166 |
icsd-648572-10-[CuInPt2] |
-1.57192 |
-1.57166 |
icsd-69199-10-[U3Si] |
-1.57158 |
-1.5718 |
icsd-639879-01-[In5In4] |
-1.57074 |
-1.57405 |
icsd-58471-10-[CuZr2] |
-1.56156 |
-1.55498 |
icsd-58607-01-[Au2Ti] |
-1.56149 |
-1.55496 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.56143 |
-1.55488 |
icsd-155842-01-[Co5Fe11] |
-1.56013 |
-1.55389 |
icsd-105726-10-[Pd5Ti3] |
-1.55077 |
-1.54759 |
icsd-30446-10-[Fe2B] |
-1.54819 |
-1.55449 |
icsd-103995-10-[Ga3Ti2] |
-1.547 |
-1.5445 |
icsd-59586-10-[Pd5Th3] |
-1.54564 |
-1.54436 |
icsd-629380-01-[Al3Os2] |
-1.54414 |
-1.54358 |
icsd-16504-10-[CrSi2] |
-1.5441 |
-1.54293 |
icsd-167735-01-[Ru2B3] |
-1.5414 |
-1.53709 |
icsd-16606-10-[Nb3Te4] |
-1.54041 |
-1.54595 |
icsd-648748-01-[Pd4Se] |
-1.54021 |
-1.55085 |
icsd-635642-10-[Hg5Mn2] |
-1.53436 |
-1.55749 |
icsd-42773-01-[IrGe4] |
-1.53288 |
-1.53042 |
icsd-161133-01-[Fe2Si(HT)] |
-1.53282 |
-1.5351 |
icsd-105948-10-[InNi2] |
-1.53282 |
-1.5351 |
icsd-639227-01-[Si2U3] |
-1.51901 |
-1.51517 |
icsd-629406-01-[Cu4Ti3] |
-1.51834 |
-1.51498 |
icsd-42428-01-[Fe3Pt] |
-1.51554 |
-1.51172 |
icsd-633467-01-[FeSe(tP2)] |
-1.51548 |
-1.51214 |
icsd-59508-01-[AuCu] |
-1.51548 |
-1.51215 |
icsd-108707-01-[HgMn] |
-1.51548 |
-1.51215 |
icsd-106325-01-[BiIn] |
-1.51548 |
-1.5121 |
icsd-650527-01-[CsCl] |
-1.51372 |
-1.51083 |
icsd-102712-01-[CoU] |
-1.51363 |
-1.51032 |
icsd-5258-10-[FeSi2] |
-1.50623 |
-1.51006 |
icsd-618295-01-[MoC1-x] |
-1.50181 |
-1.51171 |
icsd-659829-01-[Al2Li3] |
-1.4981 |
-1.50596 |
icsd-69557-01-[CdI2(hP9)] |
-1.4976 |
-1.50339 |
icsd-639879-10-[In5In4] |
-1.49607 |
-1.49579 |
icsd-635208-01-[CoGa3] |
-1.49514 |
-1.49581 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.48929 |
-1.4827 |
icsd-409859-01-[La2Sb] |
-1.48452 |
-1.48186 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.47815 |
-1.48741 |
icsd-168897-01-[LaI] |
-1.46653 |
-1.45706 |
icsd-626692-01-[Nickeline-NiAs] |
-1.46652 |
-1.45706 |
icsd-103995-01-[Ga3Ti2] |
-1.46638 |
-1.46482 |
icsd-611618-01-[TiAs] |
-1.46476 |
-1.46149 |
icsd-618702-01-[ScTe] |
-1.46472 |
-1.4615 |
icsd-262070-01-[AlLi(hP8)] |
-1.4647 |
-1.46829 |
icsd-52294-01-[GeTe(supercell)] |
-1.46317 |
-1.4651 |
icsd-659806-01-[GeTe(subcell)] |
-1.46316 |
-1.4651 |
icsd-639037-01-[HgIn] |
-1.46316 |
-1.4651 |
icsd-644708-01-[WC] |
-1.4621 |
-1.46036 |
icsd-659856-01-[LiPt] |
-1.462 |
-1.46039 |
icsd-655706-01-[Cu2Te(HT)] |
-1.46018 |
-1.46067 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.45321 |
-1.45463 |
icsd-100654-01-[BiSe] |
-1.4486 |
-1.44696 |
icsd-629406-10-[Cu4Ti3] |
-1.44733 |
-1.45951 |
icsd-185626-01-[Al3Ni2] |
-1.4468 |
-1.45406 |
icsd-105726-01-[Pd5Ti3] |
-1.44544 |
-1.4445 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.44513 |
-1.45315 |
icsd-629380-10-[Al3Os2] |
-1.44464 |
-1.44257 |
icsd-246555-10-[Co2Nd] |
-1.43834 |
-1.43833 |
icsd-106786-01-[Hg2Pt] |
-1.43105 |
-1.42648 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.42819 |
-1.43038 |
icsd-58471-01-[CuZr2] |
-1.42307 |
-1.4276 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.42295 |
-1.42759 |
icsd-58607-10-[Au2Ti] |
-1.4229 |
-1.42758 |
icsd-59586-01-[Pd5Th3] |
-1.41969 |
-1.42285 |
icsd-239-01-[Cu3Se2] |
-1.41461 |
-1.41563 |
icsd-161133-10-[Fe2Si(HT)] |
-1.40678 |
-1.41827 |
icsd-105948-01-[InNi2] |
-1.4066 |
-1.41831 |
icsd-155842-10-[Co5Fe11] |
-1.40266 |
-1.40379 |
icsd-611176-01-[Fe2P] |
-1.39956 |
-1.39408 |
icsd-16504-01-[CrSi2] |
-1.3969 |
-1.38814 |
icsd-189695-01-[CuHg2Ti] |
-1.39423 |
-1.39074 |
icsd-420250-01-[LiPd2Tl] |
-1.39414 |
-1.39065 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.39394 |
-1.39071 |
icsd-105191-01-[Al3Ti] |
-1.39352 |
-1.39046 |
icsd-246555-01-[Co2Nd] |
-1.3926 |
-1.39011 |
icsd-639148-01-[NiHg4] |
-1.39138 |
-1.39078 |
icsd-108762-01-[Hg4Pt] |
-1.39138 |
-1.39078 |
icsd-424636-01-[MnGa4] |
-1.39137 |
-1.39078 |
icsd-260285-01-[UCl3] |
-1.37204 |
-1.39251 |
icsd-104506-01-[Ni3Sn] |
-1.37202 |
-1.3928 |
icsd-649037-01-[Ni3Ti] |
-1.3675 |
-1.3767 |
icsd-643301-01-[Au3Cd] |
-1.3631 |
-1.36497 |
icsd-640726-10-[CuSmP2] |
-1.36252 |
-1.36487 |
icsd-416747-01-[Al3Zr] |
-1.36251 |
-1.36501 |
icsd-609153-01-[AlPt3] |
-1.36178 |
-1.3609 |
icsd-69199-01-[U3Si] |
-1.36176 |
-1.36093 |
icsd-99787-10-[Fe3Pt] |
-1.36173 |
-1.36069 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.36152 |
-1.36072 |
icsd-648572-01-[CuInPt2] |
-1.36147 |
-1.36072 |
icsd-639227-10-[Si2U3] |
-1.35513 |
-1.34118 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.35407 |
-1.32491 |
icsd-169457-01-[ZrH2] |
-1.34747 |
-1.34825 |
icsd-248490-01-[Pt2Si] |
-1.34745 |
-1.34824 |
icsd-638227-01-[Fluorite-CaF2] |
-1.34731 |
-1.34828 |
icsd-69557-10-[CdI2(hP9)] |
-1.3463 |
-1.34388 |
icsd-409859-10-[La2Sb] |
-1.34323 |
-1.32639 |
icsd-239-10-[Cu3Se2] |
-1.34088 |
-1.3401 |
icsd-55492-01-[BaPt] |
-1.3333 |
-1.32382 |
icsd-635642-01-[Hg5Mn2] |
-1.314 |
-1.31512 |
icsd-107998-10-[MoNi4] |
-1.31324 |
-1.31099 |
icsd-5258-01-[FeSi2] |
-1.30885 |
-1.31044 |
icsd-16606-01-[Nb3Te4] |
-1.30223 |
-1.28521 |
icsd-150584-10-[Fe13Ge3] |
-1.29962 |
-1.29748 |
icsd-185626-10-[Al3Ni2] |
-1.29591 |
-1.28578 |
icsd-73839-01-[Ni3S2] |
-1.29346 |
-1.30277 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.28562 |
-1.28259 |
icsd-105521-10-[Al5W] |
-1.27911 |
-1.28114 |
icsd-73839-10-[Ni3S2] |
-1.273 |
-1.27595 |
icsd-655706-10-[Cu2Te(HT)] |
-1.26436 |
-1.28882 |
icsd-42773-10-[IrGe4] |
-1.24102 |
-1.24776 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.23573 |
-1.23353 |
icsd-42472-01-[CoO] |
-1.20715 |
-1.24602 |
icsd-181788-01-[NaCl] |
-1.20687 |
-1.24583 |
icsd-30446-01-[Fe2B] |
-1.2003 |
-1.20389 |
icsd-161109-01-[CoSn] |
-1.19337 |
-1.23425 |
icsd-648748-10-[Pd4Se] |
-1.18281 |
-1.16926 |
icsd-106786-10-[Hg2Pt] |
-1.16064 |
-1.18167 |
icsd-97006-10-[InMg2] |
-1.15738 |
-1.16367 |
icsd-635208-10-[CoGa3] |
-1.14483 |
-1.14529 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.14295 |
-1.15384 |
icsd-169457-10-[ZrH2] |
-1.13404 |
-1.13021 |
icsd-638227-10-[Fluorite-CaF2] |
-1.13344 |
-1.13015 |
icsd-248490-10-[Pt2Si] |
-1.13322 |
-1.12982 |
icsd-167735-10-[Ru2B3] |
-1.11948 |
-1.14025 |
icsd-108762-10-[Hg4Pt] |
-0.9983 |
-0.99615 |
icsd-639148-10-[NiHg4] |
-0.9983 |
-0.99615 |
icsd-424636-10-[MnGa4] |
-0.99809 |
-0.99616 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.962 |
6.209 |
6.209 |
6.209 |
90.0 |
90.0 |
90.0 |
DFT |
14.881 |
6.198 |
6.198 |
6.198 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.3 |
78.1 |
78.1 |
0.0 |
0.0 |
0.0 |
78.1 |
79.3 |
78.1 |
0.0 |
0.0 |
0.0 |
78.1 |
78.1 |
79.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.123 |
4.538 |
4.538 |
5.424 |
90.0 |
90.0 |
120.0 |
DFT |
16.351 |
4.57 |
4.57 |
5.423 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.7 |
35.6 |
23.4 |
0.0 |
0.0 |
-22719.5 |
35.6 |
54.7 |
23.4 |
0.0 |
0.0 |
-22719.4 |
23.4 |
23.4 |
111.3 |
0.0 |
0.0 |
23876.5 |
0.0 |
0.0 |
0.0 |
8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
2.3 |
-22719.5 |
-22719.4 |
23876.5 |
0.0 |
2.3 |
12.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.322 |
2.83 |
2.829 |
4.419 |
90.0 |
90.0 |
119.97 |
DFT |
15.252 |
2.77 |
2.77 |
4.591 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.5 |
64.4 |
45.3 |
0.0 |
0.0 |
0.0 |
64.4 |
65.5 |
45.3 |
0.0 |
0.0 |
-0.1 |
45.3 |
45.3 |
118.9 |
0.0 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.0 |
-0.1 |
0.1 |
0.0 |
0.0 |
0.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.641 |
6.42 |
6.42 |
4.281 |
90.0 |
90.0 |
90.0 |
DFT |
17.081 |
6.429 |
6.429 |
4.133 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.7 |
13.3 |
22.2 |
0.0 |
0.0 |
-13.5 |
13.3 |
26.7 |
22.2 |
0.0 |
0.0 |
13.5 |
22.2 |
22.2 |
41.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
0.0 |
-13.5 |
13.5 |
0.0 |
0.0 |
0.0 |
18.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.735 |
4.368 |
4.368 |
6.178 |
90.0 |
90.0 |
90.0 |
DFT |
14.356 |
4.318 |
4.318 |
6.16 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
145.6 |
52.2 |
89.3 |
0.0 |
0.0 |
0.0 |
52.2 |
145.6 |
89.3 |
0.0 |
0.0 |
0.0 |
89.3 |
89.3 |
108.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
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 |
14.965 |
3.105 |
3.105 |
3.105 |
90.0 |
90.0 |
90.0 |
DFT |
14.954 |
3.104 |
3.104 |
3.104 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.2 |
74.0 |
74.0 |
0.0 |
0.0 |
0.0 |
74.0 |
91.2 |
74.0 |
0.0 |
0.0 |
0.0 |
74.0 |
74.0 |
91.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.0 |
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 |
16.478 |
4.039 |
4.039 |
4.039 |
90.0 |
90.0 |
90.0 |
DFT |
16.774 |
4.063 |
4.063 |
4.063 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.1 |
40.2 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
40.1 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
40.2 |
40.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.279 |
3.737 |
3.737 |
7.424 |
90.0 |
90.0 |
90.0 |
DFT |
17.424 |
3.786 |
3.786 |
7.294 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.9 |
40.9 |
20.4 |
0.0 |
0.0 |
0.0 |
40.9 |
33.9 |
20.4 |
0.0 |
0.0 |
0.0 |
20.4 |
20.4 |
62.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.549 |
4.272 |
4.272 |
12.756 |
90.0 |
90.0 |
90.0 |
DFT |
14.667 |
4.021 |
4.021 |
14.518 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.1 |
51.1 |
86.9 |
0.0 |
0.0 |
0.0 |
51.1 |
141.1 |
86.9 |
0.0 |
0.0 |
0.0 |
86.9 |
86.9 |
98.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.664 |
5.004 |
5.004 |
5.004 |
90.0 |
90.0 |
90.0 |
DFT |
15.457 |
4.982 |
4.982 |
4.982 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-695440.0 |
347768.9 |
347768.9 |
0.0 |
0.0 |
0.0 |
347768.9 |
-695440.0 |
347768.9 |
0.0 |
0.0 |
0.0 |
347768.9 |
347768.9 |
-695440.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-76269.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-76269.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-76269.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.656 |
7.493 |
7.493 |
2.967 |
90.0 |
90.0 |
90.0 |
DFT |
16.56 |
7.506 |
7.506 |
2.939 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
51.2 |
28.6 |
34.7 |
0.0 |
0.0 |
0.0 |
28.6 |
51.2 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
59.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.752 |
5.686 |
5.686 |
4.787 |
90.0 |
90.0 |
120.0 |
DFT |
16.756 |
5.739 |
5.739 |
4.699 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.5 |
41.4 |
20.3 |
0.0 |
0.0 |
0.0 |
41.4 |
55.5 |
20.3 |
0.0 |
0.0 |
0.0 |
20.3 |
20.3 |
70.9 |
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 |
7.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.868 |
2.708 |
13.324 |
7.417 |
90.0 |
90.0 |
90.0 |
DFT |
14.953 |
2.693 |
13.153 |
7.6 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.7 |
52.2 |
45.0 |
0.0 |
0.0 |
0.0 |
52.2 |
102.9 |
50.2 |
0.0 |
0.0 |
0.0 |
45.0 |
50.2 |
109.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-100922.4 |
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 |
16.616 |
3.861 |
3.861 |
6.688 |
90.0 |
90.0 |
90.0 |
DFT |
16.956 |
3.894 |
3.894 |
6.709 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.4 |
42.1 |
36.1 |
0.0 |
0.0 |
0.0 |
42.1 |
50.4 |
36.1 |
0.0 |
0.0 |
0.0 |
36.1 |
36.1 |
84.2 |
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 |
29.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.55 |
5.479 |
5.479 |
4.478 |
90.0 |
90.0 |
120.0 |
DFT |
14.477 |
5.524 |
5.524 |
4.382 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.3 |
73.4 |
60.0 |
0.0 |
0.0 |
0.0 |
73.4 |
122.3 |
60.0 |
0.0 |
0.0 |
0.0 |
60.0 |
60.0 |
129.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.585 |
5.485 |
5.485 |
8.958 |
90.0 |
90.0 |
120.0 |
DFT |
14.593 |
5.519 |
5.519 |
8.853 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.6 |
73.0 |
63.4 |
0.0 |
0.0 |
0.0 |
73.0 |
125.6 |
63.4 |
0.0 |
0.0 |
0.0 |
63.4 |
63.4 |
132.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.7 |
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 |
16.33 |
7.862 |
7.862 |
2.745 |
90.0 |
90.0 |
120.0 |
DFT |
16.252 |
7.846 |
7.846 |
2.744 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.6 |
53.5 |
37.9 |
0.0 |
0.0 |
0.0 |
53.5 |
94.6 |
37.9 |
0.0 |
0.0 |
0.0 |
37.9 |
37.9 |
84.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.832 |
6.133 |
6.133 |
3.944 |
90.0 |
90.0 |
90.0 |
DFT |
14.799 |
6.058 |
6.058 |
4.033 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.4 |
70.4 |
68.4 |
0.0 |
0.0 |
-8.3 |
70.4 |
107.4 |
68.4 |
0.0 |
0.0 |
8.3 |
68.4 |
68.4 |
99.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.1 |
0.0 |
-8.3 |
8.3 |
0.0 |
0.0 |
0.0 |
24.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.697 |
4.874 |
4.877 |
9.16 |
90.0 |
90.0 |
120.1 |
DFT |
15.415 |
5.185 |
5.185 |
7.945 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
49.7 |
45.4 |
16.5 |
0.0 |
0.0 |
0.4 |
45.4 |
41.2 |
14.9 |
0.0 |
0.0 |
-0.2 |
16.5 |
14.9 |
72.6 |
0.0 |
0.0 |
-0.1 |
0.0 |
0.0 |
0.0 |
11.1 |
-0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.2 |
11.2 |
0.0 |
0.4 |
-0.2 |
-0.1 |
0.0 |
0.0 |
-0.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.904 |
4.704 |
4.704 |
7.001 |
90.0 |
90.0 |
120.0 |
DFT |
15.044 |
4.693 |
4.693 |
7.098 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
120.4 |
56.6 |
29.9 |
0.0 |
0.0 |
0.0 |
56.6 |
120.4 |
29.9 |
0.0 |
0.0 |
0.0 |
29.9 |
29.9 |
92.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-28.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-28.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.735 |
6.178 |
6.178 |
6.178 |
90.0 |
90.0 |
90.0 |
DFT |
14.38 |
6.128 |
6.128 |
6.128 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
108.5 |
89.3 |
89.3 |
0.0 |
0.0 |
0.0 |
89.3 |
108.5 |
89.3 |
0.0 |
0.0 |
0.0 |
89.3 |
89.3 |
108.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.282 |
4.395 |
4.395 |
5.122 |
90.0 |
90.0 |
120.0 |
DFT |
14.373 |
4.366 |
4.366 |
5.224 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
130.4 |
77.5 |
38.9 |
0.0 |
0.0 |
0.0 |
77.5 |
130.4 |
38.9 |
0.0 |
0.0 |
0.0 |
38.9 |
38.9 |
152.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.626 |
3.882 |
3.882 |
3.882 |
90.0 |
90.0 |
90.0 |
DFT |
14.794 |
3.897 |
3.897 |
3.897 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.5 |
75.3 |
75.3 |
0.0 |
0.0 |
0.0 |
75.3 |
116.5 |
75.3 |
0.0 |
0.0 |
0.0 |
75.3 |
75.3 |
116.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.368 |
2.839 |
2.839 |
8.804 |
90.0 |
90.0 |
120.0 |
DFT |
15.237 |
2.763 |
2.763 |
9.216 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.4 |
63.6 |
48.3 |
0.0 |
0.0 |
0.0 |
63.6 |
72.2 |
48.3 |
0.0 |
0.0 |
0.0 |
48.3 |
48.3 |
147.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
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 |
16.788 |
4.277 |
4.277 |
7.341 |
90.0 |
90.0 |
90.0 |
DFT |
16.433 |
4.128 |
4.128 |
7.715 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.6 |
9.9 |
22.3 |
0.0 |
0.0 |
0.0 |
9.9 |
31.6 |
22.3 |
0.0 |
0.0 |
0.0 |
22.3 |
22.3 |
55.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.5 |
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 |
14.602 |
6.744 |
6.744 |
3.211 |
90.0 |
90.0 |
90.0 |
DFT |
14.977 |
7.138 |
7.138 |
2.94 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
109.9 |
68.5 |
64.0 |
0.0 |
0.0 |
0.0 |
68.5 |
109.9 |
64.0 |
0.0 |
0.0 |
0.0 |
64.0 |
64.0 |
85.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.913 |
5.149 |
5.149 |
8.317 |
90.0 |
90.0 |
120.0 |
DFT |
15.989 |
5.146 |
5.146 |
8.367 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.9 |
50.4 |
47.5 |
0.0 |
0.0 |
0.0 |
50.4 |
125.9 |
47.5 |
0.0 |
0.0 |
0.0 |
47.5 |
47.5 |
135.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.154 |
4.88 |
4.88 |
7.049 |
90.0 |
90.0 |
120.0 |
DFT |
16.033 |
4.865 |
4.865 |
7.039 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.4 |
27.8 |
11.7 |
0.0 |
0.0 |
0.0 |
27.8 |
65.4 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
11.7 |
76.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-18.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-18.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.02 |
6.217 |
6.217 |
6.217 |
90.0 |
90.0 |
90.0 |
DFT |
14.707 |
6.174 |
6.174 |
6.174 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.8 |
65.3 |
65.3 |
0.0 |
0.0 |
0.0 |
65.3 |
91.8 |
65.3 |
0.0 |
0.0 |
0.0 |
65.3 |
65.3 |
91.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.607 |
5.7 |
5.7 |
9.442 |
90.0 |
90.0 |
120.0 |
DFT |
16.745 |
5.75 |
5.75 |
9.357 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
52.7 |
45.5 |
21.5 |
0.0 |
0.0 |
0.0 |
45.5 |
52.7 |
21.5 |
0.0 |
0.0 |
0.0 |
21.5 |
21.5 |
70.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.448 |
4.244 |
4.244 |
14.609 |
90.0 |
90.0 |
90.0 |
DFT |
16.619 |
4.083 |
4.083 |
15.948 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.7 |
18.2 |
33.2 |
0.0 |
0.0 |
0.0 |
18.2 |
39.7 |
33.2 |
0.0 |
0.0 |
0.0 |
33.2 |
33.2 |
54.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.091 |
2.763 |
2.763 |
3.954 |
90.0 |
90.0 |
90.0 |
DFT |
15.185 |
2.773 |
2.773 |
3.948 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.3 |
38.3 |
50.6 |
0.0 |
0.0 |
0.0 |
38.3 |
102.3 |
50.6 |
0.0 |
0.0 |
0.0 |
50.6 |
50.6 |
71.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.149 |
6.498 |
6.498 |
6.498 |
90.0 |
90.0 |
90.0 |
DFT |
16.536 |
6.42 |
6.42 |
6.42 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.8 |
38.7 |
38.7 |
0.0 |
0.0 |
0.0 |
38.7 |
27.8 |
38.7 |
0.0 |
0.0 |
0.0 |
38.7 |
38.7 |
27.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.8 |