gtinv-436 (Zn-Ag-2022-07-21)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Zn |
0.1667 |
-0.0265 |
icsd-105521-01-[Al5W] |
0.25 |
-0.0385 |
icsd-104506-10-[Ni3Sn] |
0.25 |
-0.0385 |
icsd-260285-10-[UCl3] |
0.5 |
-0.0525 |
icsd-105636-01-[PbU] |
0.5 |
-0.0525 |
icsd-611457-01-[NbAs] |
0.6667 |
-0.0401 |
icsd-58607-10-[Au2Ti] |
0.6667 |
-0.0401 |
icsd-58471-01-[CuZr2] |
0.6667 |
-0.0401 |
icsd-652553-10-[AlCr2-MoSi2] |
0.75 |
-0.032 |
icsd-640726-10-[CuSmP2] |
0.75 |
-0.032 |
icsd-643301-01-[Au3Cd] |
0.75 |
-0.032 |
icsd-416747-01-[Al3Zr] |
1.0 |
0.0 |
Ag |
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] |
-2.36756 |
-2.3675 |
icsd-105521-10-[Al5W] |
-2.30916 |
-2.30896 |
icsd-107998-10-[MoNi4] |
-2.2629 |
-2.26281 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.26256 |
-2.2677 |
icsd-150584-10-[Fe13Ge3] |
-2.25238 |
-2.25338 |
icsd-42773-10-[IrGe4] |
-2.21009 |
-2.20587 |
icsd-643301-01-[Au3Cd] |
-2.20267 |
-2.20463 |
icsd-640726-10-[CuSmP2] |
-2.20267 |
-2.20463 |
icsd-416747-01-[Al3Zr] |
-2.20267 |
-2.20462 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.20207 |
-2.20228 |
icsd-99787-10-[Fe3Pt] |
-2.20207 |
-2.20228 |
icsd-648572-01-[CuInPt2] |
-2.20207 |
-2.20228 |
icsd-69199-01-[U3Si] |
-2.20207 |
-2.20213 |
icsd-609153-01-[AlPt3] |
-2.20207 |
-2.20233 |
icsd-649037-01-[Ni3Ti] |
-2.20054 |
-2.20163 |
icsd-104506-01-[Ni3Sn] |
-2.19891 |
-2.19909 |
icsd-260285-01-[UCl3] |
-2.19889 |
-2.19879 |
icsd-420250-01-[LiPd2Tl] |
-2.19829 |
-2.19809 |
icsd-105191-01-[Al3Ti] |
-2.19829 |
-2.19809 |
icsd-648748-10-[Pd4Se] |
-2.18434 |
-2.18437 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.17123 |
-2.17101 |
icsd-189695-01-[CuHg2Ti] |
-2.17123 |
-2.17101 |
icsd-155842-10-[Co5Fe11] |
-2.11483 |
-2.11441 |
icsd-58607-10-[Au2Ti] |
-2.09182 |
-2.0918 |
icsd-58471-01-[CuZr2] |
-2.09179 |
-2.0918 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.09178 |
-2.09178 |
icsd-635642-01-[Hg5Mn2] |
-2.08613 |
-2.0865 |
icsd-69557-10-[CdI2(hP9)] |
-2.07579 |
-2.07556 |
icsd-105948-01-[InNi2] |
-2.07505 |
-2.07479 |
icsd-161133-10-[Fe2Si(HT)] |
-2.07505 |
-2.07479 |
icsd-16504-01-[CrSi2] |
-2.0594 |
-2.05943 |
icsd-30446-01-[Fe2B] |
-2.05931 |
-2.05905 |
icsd-611176-01-[Fe2P] |
-2.0586 |
-2.0575 |
icsd-635208-10-[CoGa3] |
-2.05514 |
-2.05586 |
icsd-167735-10-[Ru2B3] |
-2.03718 |
-2.03719 |
icsd-105726-01-[Pd5Ti3] |
-2.0333 |
-2.03307 |
icsd-59586-01-[Pd5Th3] |
-2.00825 |
-2.00797 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.00425 |
-2.00373 |
icsd-629380-10-[Al3Os2] |
-1.99821 |
-1.99807 |
icsd-409859-10-[La2Sb] |
-1.99632 |
-1.9963 |
icsd-103995-01-[Ga3Ti2] |
-1.9937 |
-1.99328 |
icsd-5258-01-[FeSi2] |
-1.96968 |
-1.96984 |
icsd-639148-10-[NiHg4] |
-1.96739 |
-1.96717 |
icsd-108762-10-[Hg4Pt] |
-1.96739 |
-1.96717 |
icsd-424636-10-[MnGa4] |
-1.96738 |
-1.96716 |
icsd-639227-10-[Si2U3] |
-1.96505 |
-1.96503 |
icsd-659829-01-[Al2Li3] |
-1.95647 |
-1.95703 |
icsd-629406-10-[Cu4Ti3] |
-1.95103 |
-1.95091 |
icsd-106786-10-[Hg2Pt] |
-1.93536 |
-1.93555 |
icsd-639879-10-[In5In4] |
-1.9344 |
-1.93425 |
icsd-248490-10-[Pt2Si] |
-1.91529 |
-1.91525 |
icsd-638227-10-[Fluorite-CaF2] |
-1.91529 |
-1.91523 |
icsd-169457-10-[ZrH2] |
-1.91529 |
-1.91525 |
icsd-655706-10-[Cu2Te(HT)] |
-1.91069 |
-1.91073 |
icsd-239-10-[Cu3Se2] |
-1.90173 |
-1.90153 |
icsd-185626-10-[Al3Ni2] |
-1.89361 |
-1.89386 |
icsd-611457-01-[NbAs] |
-1.86582 |
-1.86583 |
icsd-105636-01-[PbU] |
-1.86582 |
-1.86583 |
icsd-650527-01-[CsCl] |
-1.8596 |
-1.85971 |
icsd-102712-01-[CoU] |
-1.8594 |
-1.85963 |
icsd-59508-01-[AuCu] |
-1.8579 |
-1.85731 |
icsd-633467-01-[FeSe(tP2)] |
-1.8579 |
-1.85731 |
icsd-108707-01-[HgMn] |
-1.85781 |
-1.85729 |
icsd-246555-10-[Co2Nd] |
-1.85781 |
-1.8574 |
icsd-106325-01-[BiIn] |
-1.85772 |
-1.85753 |
icsd-42428-01-[Fe3Pt] |
-1.85732 |
-1.85769 |
icsd-659856-01-[LiPt] |
-1.85661 |
-1.85616 |
icsd-644708-01-[WC] |
-1.85659 |
-1.85614 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.85161 |
-1.85147 |
icsd-168897-01-[LaI] |
-1.85157 |
-1.85146 |
icsd-626692-01-[Nickeline-NiAs] |
-1.85157 |
-1.85146 |
icsd-611618-01-[TiAs] |
-1.85014 |
-1.85031 |
icsd-618702-01-[ScTe] |
-1.85013 |
-1.85029 |
icsd-52294-01-[GeTe(supercell)] |
-1.84872 |
-1.84869 |
icsd-659806-01-[GeTe(subcell)] |
-1.84872 |
-1.84869 |
icsd-639037-01-[HgIn] |
-1.84872 |
-1.84869 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.8473 |
-1.84729 |
icsd-16606-01-[Nb3Te4] |
-1.8433 |
-1.84466 |
icsd-100654-01-[BiSe] |
-1.84094 |
-1.84079 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.83908 |
-1.83868 |
icsd-618295-01-[MoC1-x] |
-1.8288 |
-1.82856 |
icsd-240119-01-[AlLi] |
-1.81157 |
-1.8115 |
icsd-103775-01-[NaTl] |
-1.81157 |
-1.81196 |
icsd-73839-10-[Ni3S2] |
-1.77385 |
-1.7745 |
icsd-639879-01-[In5In4] |
-1.77173 |
-1.77183 |
icsd-16606-10-[Nb3Te4] |
-1.75692 |
-1.75609 |
icsd-629406-01-[Cu4Ti3] |
-1.74191 |
-1.74259 |
icsd-161109-01-[CoSn] |
-1.73408 |
-1.73493 |
icsd-103995-10-[Ga3Ti2] |
-1.70483 |
-1.70498 |
icsd-629380-01-[Al3Os2] |
-1.70259 |
-1.70235 |
icsd-262070-01-[AlLi(hP8)] |
-1.69933 |
-1.69911 |
icsd-55492-01-[BaPt] |
-1.6772 |
-1.67707 |
icsd-659829-10-[Al2Li3] |
-1.6745 |
-1.67489 |
icsd-105726-10-[Pd5Ti3] |
-1.66405 |
-1.66404 |
icsd-59586-10-[Pd5Th3] |
-1.64794 |
-1.64814 |
icsd-185626-01-[Al3Ni2] |
-1.63203 |
-1.63167 |
icsd-639227-01-[Si2U3] |
-1.62732 |
-1.62772 |
icsd-246555-01-[Co2Nd] |
-1.6146 |
-1.61447 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.6067 |
-1.60654 |
icsd-58471-10-[CuZr2] |
-1.60125 |
-1.60115 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.60125 |
-1.60116 |
icsd-58607-01-[Au2Ti] |
-1.60125 |
-1.60117 |
icsd-69557-01-[CdI2(hP9)] |
-1.58919 |
-1.58922 |
icsd-42472-01-[CoO] |
-1.58728 |
-1.58725 |
icsd-181788-01-[NaCl] |
-1.58728 |
-1.58686 |
icsd-611176-10-[Fe2P] |
-1.57873 |
-1.57869 |
icsd-239-01-[Cu3Se2] |
-1.57132 |
-1.57099 |
icsd-16504-10-[CrSi2] |
-1.56624 |
-1.56758 |
icsd-161133-01-[Fe2Si(HT)] |
-1.55364 |
-1.55386 |
icsd-105948-10-[InNi2] |
-1.55364 |
-1.55386 |
icsd-155842-01-[Co5Fe11] |
-1.55356 |
-1.55579 |
icsd-73839-01-[Ni3S2] |
-1.51565 |
-1.51587 |
icsd-409859-01-[La2Sb] |
-1.51201 |
-1.51168 |
icsd-5258-10-[FeSi2] |
-1.5082 |
-1.50791 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.50723 |
-1.50645 |
icsd-104506-10-[Ni3Sn] |
-1.49401 |
-1.49371 |
icsd-260285-10-[UCl3] |
-1.494 |
-1.49414 |
icsd-635642-10-[Hg5Mn2] |
-1.48652 |
-1.48451 |
icsd-106786-01-[Hg2Pt] |
-1.48356 |
-1.48384 |
icsd-649037-10-[Ni3Ti] |
-1.48138 |
-1.48374 |
icsd-30446-10-[Fe2B] |
-1.47794 |
-1.47792 |
icsd-655706-01-[Cu2Te(HT)] |
-1.47187 |
-1.47173 |
icsd-420250-10-[LiPd2Tl] |
-1.4673 |
-1.46679 |
icsd-105191-10-[Al3Ti] |
-1.4673 |
-1.46679 |
icsd-643301-10-[Au3Cd] |
-1.46288 |
-1.462 |
icsd-416747-10-[Al3Zr] |
-1.46287 |
-1.46201 |
icsd-640726-01-[CuSmP2] |
-1.46286 |
-1.46201 |
icsd-609153-10-[AlPt3] |
-1.46096 |
-1.4607 |
icsd-648572-10-[CuInPt2] |
-1.46096 |
-1.46089 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.46096 |
-1.46089 |
icsd-99787-01-[Fe3Pt] |
-1.46094 |
-1.46087 |
icsd-69199-10-[U3Si] |
-1.4609 |
-1.46027 |
icsd-169457-01-[ZrH2] |
-1.45147 |
-1.45135 |
icsd-638227-01-[Fluorite-CaF2] |
-1.45146 |
-1.45128 |
icsd-248490-01-[Pt2Si] |
-1.45145 |
-1.45136 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.44066 |
-1.44055 |
icsd-189695-10-[CuHg2Ti] |
-1.43874 |
-1.43985 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.43873 |
-1.43985 |
icsd-167735-01-[Ru2B3] |
-1.40663 |
-1.40688 |
icsd-107998-01-[MoNi4] |
-1.3874 |
-1.38709 |
icsd-105521-01-[Al5W] |
-1.3629 |
-1.36272 |
icsd-42773-01-[IrGe4] |
-1.35908 |
-1.36453 |
icsd-150584-01-[Fe13Ge3] |
-1.33411 |
-1.33174 |
icsd-648748-01-[Pd4Se] |
-1.3191 |
-1.31852 |
icsd-635208-01-[CoGa3] |
-1.31621 |
-1.31716 |
icsd-97006-01-[InMg2] |
-1.23185 |
-1.23149 |
icsd-424636-01-[MnGa4] |
-1.16925 |
-1.16874 |
icsd-108762-01-[Hg4Pt] |
-1.16925 |
-1.16874 |
icsd-639148-01-[NiHg4] |
-1.16925 |
-1.16874 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.14148 |
-1.13972 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.168 |
6.372 |
6.372 |
6.372 |
90.0 |
90.0 |
90.0 |
DFT |
16.142 |
6.368 |
6.368 |
6.368 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.3 |
87.2 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
93.3 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
87.2 |
93.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.228 |
4.897 |
4.897 |
5.123 |
90.0 |
90.0 |
127.57 |
DFT |
15.952 |
4.537 |
4.537 |
5.37 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.6 |
73.5 |
65.4 |
0.0 |
0.0 |
-10.0 |
73.5 |
106.5 |
59.3 |
0.0 |
0.0 |
16.4 |
65.4 |
59.3 |
140.8 |
0.0 |
0.0 |
-4.0 |
0.0 |
0.0 |
0.0 |
22.3 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
16.8 |
0.0 |
-10.0 |
16.4 |
-4.0 |
0.0 |
0.0 |
21.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.441 |
2.918 |
2.918 |
4.46 |
90.0 |
90.0 |
120.0 |
DFT |
16.397 |
2.916 |
2.916 |
4.455 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
119.8 |
69.4 |
60.7 |
0.0 |
0.0 |
0.0 |
69.4 |
119.8 |
60.7 |
0.0 |
0.0 |
0.0 |
60.7 |
60.7 |
136.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.505 |
6.273 |
6.273 |
3.94 |
90.0 |
90.0 |
90.0 |
DFT |
15.511 |
6.295 |
6.295 |
3.915 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.4 |
62.8 |
69.8 |
0.0 |
0.0 |
-1.2 |
62.8 |
89.4 |
69.8 |
0.0 |
0.0 |
1.2 |
69.8 |
69.8 |
90.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
0.0 |
-1.2 |
1.2 |
0.0 |
0.0 |
0.0 |
15.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.118 |
4.086 |
4.086 |
8.201 |
90.0 |
90.0 |
90.0 |
DFT |
17.054 |
4.067 |
4.067 |
8.248 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.9 |
86.5 |
82.2 |
0.0 |
0.0 |
0.0 |
86.5 |
93.9 |
82.2 |
0.0 |
0.0 |
0.0 |
82.2 |
82.2 |
103.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.168 |
3.186 |
3.186 |
3.186 |
90.0 |
90.0 |
90.0 |
DFT |
16.102 |
3.182 |
3.182 |
3.182 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.3 |
87.2 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
93.3 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
87.2 |
93.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.611 |
3.967 |
3.967 |
3.967 |
90.0 |
90.0 |
90.0 |
DFT |
15.551 |
3.962 |
3.962 |
3.962 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.8 |
68.5 |
68.5 |
0.0 |
0.0 |
0.0 |
68.5 |
87.8 |
68.5 |
0.0 |
0.0 |
0.0 |
68.5 |
68.5 |
87.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.834 |
3.896 |
3.896 |
6.656 |
90.0 |
90.0 |
90.0 |
DFT |
16.829 |
3.886 |
3.886 |
6.686 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.7 |
70.1 |
58.3 |
0.0 |
0.0 |
0.0 |
70.1 |
70.7 |
58.3 |
0.0 |
0.0 |
0.0 |
58.3 |
58.3 |
128.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-137.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-137.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.09 |
4.096 |
4.096 |
16.301 |
90.0 |
90.0 |
90.0 |
DFT |
17.01 |
4.069 |
4.069 |
16.434 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.2 |
81.6 |
83.6 |
0.0 |
0.0 |
0.0 |
81.6 |
107.2 |
83.6 |
0.0 |
0.0 |
0.0 |
83.6 |
83.6 |
110.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.594 |
5.101 |
5.101 |
5.101 |
90.0 |
90.0 |
90.0 |
DFT |
16.573 |
5.099 |
5.099 |
5.099 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
115.1 |
82.7 |
82.7 |
0.0 |
0.0 |
0.0 |
82.7 |
115.1 |
82.7 |
0.0 |
0.0 |
0.0 |
82.7 |
82.7 |
115.1 |
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 |
5.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.927 |
7.206 |
7.206 |
3.26 |
90.0 |
90.0 |
90.0 |
DFT |
16.962 |
7.235 |
7.235 |
3.241 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.4 |
110.5 |
81.1 |
0.0 |
0.0 |
0.0 |
110.5 |
81.4 |
81.1 |
0.0 |
0.0 |
0.0 |
81.1 |
81.1 |
105.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.531 |
5.665 |
9.812 |
4.471 |
90.0 |
90.0 |
90.0 |
DFT |
15.486 |
5.67 |
9.836 |
4.442 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.8 |
69.4 |
70.8 |
0.0 |
0.0 |
0.0 |
69.4 |
123.8 |
70.8 |
0.0 |
0.0 |
0.0 |
70.8 |
70.8 |
126.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.132 |
2.882 |
13.768 |
7.773 |
90.0 |
90.0 |
90.0 |
DFT |
17.033 |
2.869 |
13.767 |
7.764 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
133.8 |
60.3 |
67.7 |
0.0 |
0.0 |
0.0 |
60.3 |
131.8 |
79.4 |
0.0 |
0.0 |
0.0 |
67.7 |
79.4 |
124.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-50.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.732 |
3.92 |
3.92 |
6.925 |
90.0 |
90.0 |
90.0 |
DFT |
17.683 |
3.904 |
3.904 |
6.962 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.1 |
88.7 |
66.3 |
0.0 |
0.0 |
0.0 |
88.7 |
89.1 |
66.3 |
0.0 |
0.0 |
0.0 |
66.3 |
66.3 |
146.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-69.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-69.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.025 |
5.77 |
5.77 |
4.724 |
90.0 |
90.0 |
120.0 |
DFT |
17.026 |
5.772 |
5.772 |
4.72 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.2 |
80.6 |
66.4 |
0.0 |
0.0 |
0.0 |
80.6 |
122.2 |
66.4 |
0.0 |
0.0 |
0.0 |
66.4 |
66.4 |
149.1 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.04 |
5.769 |
5.769 |
9.459 |
90.0 |
90.0 |
120.0 |
DFT |
17.028 |
5.77 |
5.77 |
9.449 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
130.1 |
79.3 |
63.2 |
0.0 |
0.0 |
0.0 |
79.3 |
130.1 |
63.2 |
0.0 |
0.0 |
0.0 |
63.2 |
63.2 |
146.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.079 |
2.849 |
13.265 |
7.659 |
90.0 |
90.0 |
90.0 |
DFT |
16.096 |
2.844 |
13.303 |
7.658 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
120.3 |
55.9 |
55.9 |
0.0 |
0.0 |
0.0 |
55.9 |
125.4 |
85.7 |
0.0 |
0.0 |
0.0 |
55.9 |
85.7 |
125.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.9 |
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 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.261 |
6.464 |
6.464 |
4.131 |
90.0 |
90.0 |
90.0 |
DFT |
17.2 |
6.522 |
6.522 |
4.043 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
106.0 |
69.0 |
78.5 |
0.0 |
0.0 |
-14.4 |
69.0 |
106.0 |
78.5 |
0.0 |
0.0 |
14.4 |
78.5 |
78.5 |
94.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.7 |
0.0 |
-14.4 |
14.4 |
0.0 |
0.0 |
0.0 |
29.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.731 |
5.123 |
5.123 |
8.304 |
90.0 |
90.0 |
120.0 |
DFT |
15.7 |
5.122 |
5.122 |
8.293 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
145.4 |
60.2 |
61.7 |
0.0 |
0.0 |
0.0 |
60.2 |
145.4 |
61.7 |
0.0 |
0.0 |
0.0 |
61.7 |
61.7 |
122.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.919 |
4.939 |
4.939 |
7.209 |
90.0 |
90.0 |
120.0 |
DFT |
16.953 |
4.938 |
4.938 |
7.226 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
133.0 |
90.4 |
55.0 |
0.0 |
0.0 |
0.0 |
90.4 |
133.0 |
55.0 |
0.0 |
0.0 |
0.0 |
55.0 |
55.0 |
151.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.139 |
6.497 |
6.497 |
6.497 |
90.0 |
90.0 |
90.0 |
DFT |
17.101 |
6.492 |
6.492 |
6.492 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.5 |
96.4 |
96.4 |
0.0 |
0.0 |
0.0 |
96.4 |
85.5 |
96.4 |
0.0 |
0.0 |
0.0 |
96.4 |
96.4 |
85.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.858 |
4.553 |
4.553 |
5.634 |
90.0 |
90.0 |
120.0 |
DFT |
16.865 |
4.548 |
4.548 |
5.65 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.9 |
93.9 |
56.0 |
0.0 |
0.0 |
0.0 |
93.9 |
132.9 |
56.0 |
0.0 |
0.0 |
0.0 |
56.0 |
56.0 |
163.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.097 |
4.089 |
4.089 |
4.089 |
90.0 |
90.0 |
90.0 |
DFT |
17.042 |
4.085 |
4.085 |
4.085 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
110.4 |
81.6 |
81.6 |
0.0 |
0.0 |
0.0 |
81.6 |
110.4 |
81.6 |
0.0 |
0.0 |
0.0 |
81.6 |
81.6 |
110.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.385 |
2.895 |
2.895 |
9.028 |
90.0 |
90.0 |
120.0 |
DFT |
16.339 |
2.891 |
2.891 |
9.031 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.7 |
82.5 |
61.6 |
0.0 |
0.0 |
0.0 |
82.5 |
123.7 |
61.6 |
0.0 |
0.0 |
0.0 |
61.6 |
61.6 |
150.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.582 |
3.929 |
3.929 |
8.074 |
90.0 |
90.0 |
90.0 |
DFT |
15.573 |
3.956 |
3.956 |
7.961 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.7 |
79.2 |
73.1 |
0.0 |
0.0 |
0.0 |
79.2 |
92.7 |
73.1 |
0.0 |
0.0 |
0.0 |
73.1 |
73.1 |
106.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.817 |
7.381 |
7.381 |
3.087 |
90.0 |
90.0 |
90.0 |
DFT |
16.863 |
7.395 |
7.395 |
3.083 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
119.0 |
76.8 |
86.3 |
0.0 |
0.0 |
0.0 |
76.8 |
119.0 |
86.3 |
0.0 |
0.0 |
0.0 |
86.3 |
86.3 |
105.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.856 |
5.034 |
5.034 |
9.217 |
90.0 |
90.0 |
120.0 |
DFT |
19.255 |
5.504 |
5.504 |
8.807 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
119.6 |
82.8 |
65.6 |
0.0 |
0.0 |
0.0 |
82.8 |
119.6 |
65.6 |
0.0 |
0.0 |
0.0 |
65.6 |
65.6 |
145.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.088 |
4.842 |
4.842 |
7.13 |
90.0 |
90.0 |
120.0 |
DFT |
16.191 |
4.764 |
4.764 |
7.414 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.3 |
74.9 |
59.6 |
0.0 |
0.0 |
0.1 |
74.9 |
103.2 |
59.6 |
0.0 |
0.0 |
0.0 |
59.6 |
59.6 |
86.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-50.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-50.6 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
14.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.44 |
6.407 |
6.407 |
6.407 |
90.0 |
90.0 |
90.0 |
DFT |
16.399 |
6.402 |
6.402 |
6.402 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.1 |
92.9 |
92.9 |
0.0 |
0.0 |
0.0 |
92.9 |
80.1 |
92.9 |
0.0 |
0.0 |
0.0 |
92.9 |
92.9 |
80.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.596 |
5.654 |
5.654 |
9.013 |
90.0 |
90.0 |
120.0 |
DFT |
15.517 |
5.662 |
5.662 |
8.944 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
112.6 |
69.3 |
68.9 |
0.0 |
0.0 |
0.0 |
69.3 |
112.6 |
68.9 |
0.0 |
0.0 |
0.0 |
68.9 |
68.9 |
121.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.599 |
3.964 |
3.964 |
15.883 |
90.0 |
90.0 |
90.0 |
DFT |
15.552 |
3.943 |
3.943 |
16.003 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.9 |
70.7 |
72.1 |
0.0 |
0.0 |
0.0 |
70.7 |
91.9 |
72.1 |
0.0 |
0.0 |
0.0 |
72.1 |
72.1 |
94.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.168 |
3.186 |
3.186 |
3.186 |
90.0 |
90.0 |
90.0 |
DFT |
16.147 |
3.015 |
3.015 |
3.551 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.3 |
87.2 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
93.3 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
87.2 |
93.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.65 |
6.303 |
6.303 |
6.303 |
90.0 |
90.0 |
90.0 |
DFT |
15.525 |
6.286 |
6.286 |
6.286 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.3 |
82.5 |
82.5 |
0.0 |
0.0 |
0.0 |
82.5 |
72.3 |
82.5 |
0.0 |
0.0 |
0.0 |
82.5 |
82.5 |
72.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |