gtinv-416 (Al-Sc-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Al |
0.25 |
-0.4555 |
icsd-609153-10-[AlPt3] |
0.25 |
-0.4555 |
icsd-648572-10-[CuInPt2] |
0.25 |
-0.4555 |
icsd-69199-10-[U3Si] |
0.25 |
-0.4555 |
icsd-181127-01-[Auricupride-AuCu3] |
0.25 |
-0.4555 |
icsd-99787-01-[Fe3Pt] |
0.3333 |
-0.4809 |
icsd-246555-01-[Co2Nd] |
0.5 |
-0.4473 |
icsd-102712-01-[CoU] |
0.5 |
-0.4473 |
icsd-650527-01-[CsCl] |
0.6667 |
-0.3483 |
icsd-161133-10-[Fe2Si(HT)] |
0.6667 |
-0.3483 |
icsd-105948-01-[InNi2] |
0.75 |
-0.2688 |
icsd-260285-01-[UCl3] |
0.75 |
-0.2688 |
icsd-104506-01-[Ni3Sn] |
1.0 |
0.0 |
Sc |
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-105948-01-[InNi2] |
-4.30696 |
-4.30633 |
icsd-161133-10-[Fe2Si(HT)] |
-4.30696 |
-4.30633 |
icsd-104506-01-[Ni3Sn] |
-4.29391 |
-4.29267 |
icsd-260285-01-[UCl3] |
-4.29383 |
-4.2926 |
icsd-649037-01-[Ni3Ti] |
-4.27625 |
-4.27896 |
icsd-99787-10-[Fe3Pt] |
-4.27453 |
-4.27411 |
icsd-648572-01-[CuInPt2] |
-4.27453 |
-4.2741 |
icsd-181127-10-[Auricupride-AuCu3] |
-4.27453 |
-4.27411 |
icsd-69199-01-[U3Si] |
-4.27433 |
-4.27411 |
icsd-609153-01-[AlPt3] |
-4.27429 |
-4.27411 |
icsd-650527-01-[CsCl] |
-4.27349 |
-4.27343 |
icsd-102712-01-[CoU] |
-4.27329 |
-4.27342 |
icsd-42428-01-[Fe3Pt] |
-4.26903 |
-4.27007 |
icsd-106325-01-[BiIn] |
-4.26903 |
-4.2702 |
icsd-59508-01-[AuCu] |
-4.269 |
-4.27024 |
icsd-633467-01-[FeSe(tP2)] |
-4.269 |
-4.27024 |
icsd-108707-01-[HgMn] |
-4.269 |
-4.27024 |
icsd-629380-10-[Al3Os2] |
-4.26854 |
-4.2694 |
icsd-639879-10-[In5In4] |
-4.26753 |
-4.26778 |
icsd-105726-01-[Pd5Ti3] |
-4.26639 |
-4.26711 |
icsd-58607-10-[Au2Ti] |
-4.26271 |
-4.26288 |
icsd-652553-10-[AlCr2-MoSi2] |
-4.26269 |
-4.26288 |
icsd-58471-01-[CuZr2] |
-4.26258 |
-4.26288 |
icsd-643301-01-[Au3Cd] |
-4.26056 |
-4.25797 |
icsd-640726-10-[CuSmP2] |
-4.26056 |
-4.25797 |
icsd-416747-01-[Al3Zr] |
-4.26055 |
-4.25797 |
icsd-155842-10-[Co5Fe11] |
-4.25493 |
-4.25635 |
icsd-611176-01-[Fe2P] |
-4.25468 |
-4.25289 |
icsd-103995-01-[Ga3Ti2] |
-4.23679 |
-4.23645 |
icsd-639227-10-[Si2U3] |
-4.23345 |
-4.23314 |
icsd-105191-01-[Al3Ti] |
-4.23285 |
-4.23255 |
icsd-420250-01-[LiPd2Tl] |
-4.23285 |
-4.23255 |
icsd-97006-10-[InMg2] |
-4.2306 |
-4.23142 |
icsd-59586-01-[Pd5Th3] |
-4.21129 |
-4.2106 |
icsd-107998-10-[MoNi4] |
-4.2013 |
-4.20115 |
icsd-105521-10-[Al5W] |
-4.18798 |
-4.18802 |
icsd-189695-01-[CuHg2Ti] |
-4.17803 |
-4.17532 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-4.17803 |
-4.17532 |
icsd-30446-01-[Fe2B] |
-4.1754 |
-4.17606 |
icsd-246555-01-[Co2Nd] |
-4.17435 |
-4.17406 |
icsd-103995-10-[Ga3Ti2] |
-4.17109 |
-4.17092 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-4.16815 |
-4.16802 |
icsd-42773-10-[IrGe4] |
-4.16469 |
-4.17684 |
icsd-409859-10-[La2Sb] |
-4.15875 |
-4.16058 |
icsd-150584-10-[Fe13Ge3] |
-4.15202 |
-4.15428 |
icsd-16606-10-[Nb3Te4] |
-4.15048 |
-4.16244 |
icsd-629406-10-[Cu4Ti3] |
-4.14783 |
-4.14855 |
icsd-610464-10-[PbClF/Cu2Sb] |
-4.14552 |
-4.14518 |
icsd-611457-01-[NbAs] |
-4.14142 |
-4.13847 |
icsd-105636-01-[PbU] |
-4.14126 |
-4.13849 |
icsd-639879-01-[In5In4] |
-4.13794 |
-4.13748 |
icsd-16504-01-[CrSi2] |
-4.13015 |
-4.1294 |
icsd-167735-10-[Ru2B3] |
-4.12579 |
-4.12562 |
icsd-648748-10-[Pd4Se] |
-4.10693 |
-4.10785 |
icsd-635642-01-[Hg5Mn2] |
-4.10434 |
-4.11041 |
icsd-69557-10-[CdI2(hP9)] |
-4.09364 |
-4.09352 |
icsd-59586-10-[Pd5Th3] |
-4.09239 |
-4.09195 |
icsd-155842-01-[Co5Fe11] |
-4.08382 |
-4.0781 |
icsd-99787-01-[Fe3Pt] |
-4.08263 |
-4.08301 |
icsd-69199-10-[U3Si] |
-4.08263 |
-4.08302 |
icsd-609153-10-[AlPt3] |
-4.08263 |
-4.08299 |
icsd-648572-10-[CuInPt2] |
-4.08263 |
-4.08301 |
icsd-181127-01-[Auricupride-AuCu3] |
-4.08263 |
-4.08301 |
icsd-629380-01-[Al3Os2] |
-4.07293 |
-4.07328 |
icsd-5258-01-[FeSi2] |
-4.07203 |
-4.07144 |
icsd-649037-10-[Ni3Ti] |
-4.06763 |
-4.06756 |
icsd-409859-01-[La2Sb] |
-4.0669 |
-4.06675 |
icsd-185626-10-[Al3Ni2] |
-4.06455 |
-4.05991 |
icsd-618702-01-[ScTe] |
-4.05263 |
-4.05163 |
icsd-611618-01-[TiAs] |
-4.05263 |
-4.05163 |
icsd-168897-01-[LaI] |
-4.05144 |
-4.05374 |
icsd-626692-01-[Nickeline-NiAs] |
-4.05143 |
-4.05374 |
icsd-659806-01-[GeTe(subcell)] |
-4.05132 |
-4.05112 |
icsd-639037-01-[HgIn] |
-4.05132 |
-4.05112 |
icsd-52294-01-[GeTe(supercell)] |
-4.05132 |
-4.05112 |
icsd-610464-01-[PbClF/Cu2Sb] |
-4.0432 |
-4.04286 |
icsd-643301-10-[Au3Cd] |
-4.03838 |
-4.03727 |
icsd-416747-10-[Al3Zr] |
-4.03837 |
-4.03728 |
icsd-640726-01-[CuSmP2] |
-4.03837 |
-4.03727 |
icsd-104506-10-[Ni3Sn] |
-4.03181 |
-4.03151 |
icsd-260285-10-[UCl3] |
-4.03181 |
-4.0315 |
icsd-659829-01-[Al2Li3] |
-4.02781 |
-4.02381 |
icsd-105726-10-[Pd5Ti3] |
-4.02648 |
-4.02592 |
icsd-644708-01-[WC] |
-4.01734 |
-4.01692 |
icsd-659856-01-[LiPt] |
-4.01734 |
-4.01692 |
icsd-55492-01-[BaPt] |
-4.01649 |
-4.01659 |
icsd-161109-01-[CoSn] |
-4.01186 |
-4.00823 |
icsd-629406-01-[Cu4Ti3] |
-4.00709 |
-4.00605 |
icsd-16606-01-[Nb3Te4] |
-3.9975 |
-3.98846 |
icsd-618295-01-[MoC1-x] |
-3.99723 |
-3.99697 |
icsd-635208-10-[CoGa3] |
-3.99447 |
-4.00027 |
icsd-420250-10-[LiPd2Tl] |
-3.99231 |
-3.99213 |
icsd-105191-10-[Al3Ti] |
-3.99231 |
-3.99213 |
icsd-100654-01-[BiSe] |
-3.98748 |
-3.98763 |
icsd-635060-01-[Fersilicite-FeSi] |
-3.98464 |
-3.98512 |
icsd-659829-10-[Al2Li3] |
-3.97277 |
-3.97331 |
icsd-106786-10-[Hg2Pt] |
-3.95058 |
-3.95163 |
icsd-58607-01-[Au2Ti] |
-3.9483 |
-3.94808 |
icsd-58471-10-[CuZr2] |
-3.9483 |
-3.94808 |
icsd-652553-01-[AlCr2-MoSi2] |
-3.9483 |
-3.94808 |
icsd-638227-10-[Fluorite-CaF2] |
-3.94533 |
-3.94498 |
icsd-248490-10-[Pt2Si] |
-3.94532 |
-3.94497 |
icsd-169457-10-[ZrH2] |
-3.94526 |
-3.94499 |
icsd-161133-01-[Fe2Si(HT)] |
-3.94189 |
-3.93935 |
icsd-105948-10-[InNi2] |
-3.94189 |
-3.93935 |
icsd-239-10-[Cu3Se2] |
-3.92095 |
-3.92086 |
icsd-635642-10-[Hg5Mn2] |
-3.89899 |
-3.90189 |
icsd-240119-01-[AlLi] |
-3.8956 |
-3.89535 |
icsd-103775-01-[NaTl] |
-3.8955 |
-3.89531 |
icsd-185626-01-[Al3Ni2] |
-3.85722 |
-3.859 |
icsd-239-01-[Cu3Se2] |
-3.84755 |
-3.84714 |
icsd-5258-10-[FeSi2] |
-3.84097 |
-3.84096 |
icsd-16504-10-[CrSi2] |
-3.83922 |
-3.83599 |
icsd-639227-01-[Si2U3] |
-3.82154 |
-3.82417 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-3.81924 |
-3.81927 |
icsd-69557-01-[CdI2(hP9)] |
-3.81554 |
-3.81599 |
icsd-58745-01-[Fe6Ge6Mg] |
-3.80602 |
-3.80181 |
icsd-107998-01-[MoNi4] |
-3.79821 |
-3.79871 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.791 |
-3.79196 |
icsd-246555-10-[Co2Nd] |
-3.77099 |
-3.77128 |
icsd-42773-01-[IrGe4] |
-3.74793 |
-3.75854 |
icsd-262070-01-[AlLi(hP8)] |
-3.74726 |
-3.74754 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-3.72751 |
-3.724 |
icsd-189695-10-[CuHg2Ti] |
-3.72751 |
-3.724 |
icsd-105521-01-[Al5W] |
-3.71667 |
-3.71633 |
icsd-655706-10-[Cu2Te(HT)] |
-3.71652 |
-3.71681 |
icsd-611176-10-[Fe2P] |
-3.70991 |
-3.72267 |
icsd-30446-10-[Fe2B] |
-3.70949 |
-3.70984 |
icsd-181788-01-[NaCl] |
-3.69138 |
-3.69109 |
icsd-42472-01-[CoO] |
-3.69138 |
-3.69105 |
icsd-150584-01-[Fe13Ge3] |
-3.67477 |
-3.67612 |
icsd-106786-01-[Hg2Pt] |
-3.67193 |
-3.67363 |
icsd-167735-01-[Ru2B3] |
-3.64465 |
-3.64459 |
icsd-424636-10-[MnGa4] |
-3.63181 |
-3.63254 |
icsd-108762-10-[Hg4Pt] |
-3.63181 |
-3.63254 |
icsd-639148-10-[NiHg4] |
-3.63181 |
-3.63254 |
icsd-73839-10-[Ni3S2] |
-3.56673 |
-3.56571 |
icsd-648748-01-[Pd4Se] |
-3.55407 |
-3.55317 |
icsd-97006-01-[InMg2] |
-3.52142 |
-3.52094 |
icsd-169457-01-[ZrH2] |
-3.51028 |
-3.51001 |
icsd-638227-01-[Fluorite-CaF2] |
-3.51027 |
-3.50993 |
icsd-248490-01-[Pt2Si] |
-3.51027 |
-3.51001 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-3.49699 |
-3.4972 |
icsd-73839-01-[Ni3S2] |
-3.48797 |
-3.48692 |
icsd-58745-10-[Fe6Ge6Mg] |
-3.4853 |
-3.4877 |
icsd-655706-01-[Cu2Te(HT)] |
-3.40027 |
-3.39893 |
icsd-635208-01-[CoGa3] |
-3.3708 |
-3.37026 |
icsd-639148-01-[NiHg4] |
-3.10758 |
-3.10745 |
icsd-108762-01-[Hg4Pt] |
-3.10758 |
-3.10745 |
icsd-424636-01-[MnGa4] |
-3.10758 |
-3.10745 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.088 |
6.734 |
6.734 |
6.734 |
90.0 |
90.0 |
90.0 |
DFT |
19.206 |
6.748 |
6.748 |
6.748 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
146.0 |
112.5 |
112.5 |
0.0 |
0.0 |
0.0 |
112.5 |
146.0 |
112.5 |
0.0 |
0.0 |
0.0 |
112.5 |
112.5 |
146.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.075 |
5.314 |
5.314 |
5.643 |
90.0 |
90.0 |
134.1 |
DFT |
18.194 |
4.702 |
4.702 |
5.701 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
164.0 |
61.7 |
46.8 |
0.0 |
0.0 |
14.1 |
61.7 |
163.2 |
67.9 |
0.0 |
0.0 |
-14.4 |
46.8 |
67.9 |
170.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
58.2 |
10.1 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
38.7 |
0.0 |
14.1 |
-14.4 |
10.9 |
0.0 |
0.0 |
50.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.47 |
3.161 |
3.161 |
4.731 |
90.0 |
90.0 |
120.0 |
DFT |
20.567 |
3.165 |
3.165 |
4.742 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.5 |
66.2 |
60.0 |
0.0 |
0.0 |
0.0 |
66.2 |
76.5 |
60.0 |
0.0 |
0.0 |
0.0 |
60.0 |
60.0 |
143.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.784 |
6.713 |
6.713 |
3.946 |
90.0 |
90.0 |
90.0 |
DFT |
17.658 |
6.642 |
6.642 |
4.002 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.7 |
45.7 |
68.2 |
0.0 |
0.0 |
-1.6 |
45.7 |
96.7 |
68.2 |
0.0 |
0.0 |
1.6 |
68.2 |
68.2 |
108.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.9 |
0.0 |
-1.6 |
1.6 |
0.0 |
0.0 |
0.0 |
14.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.578 |
4.352 |
4.352 |
9.113 |
90.0 |
90.0 |
90.0 |
DFT |
21.548 |
4.347 |
4.347 |
9.124 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.4 |
78.4 |
55.4 |
0.0 |
0.0 |
0.0 |
78.4 |
83.4 |
55.4 |
0.0 |
0.0 |
0.0 |
55.4 |
55.4 |
131.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.088 |
3.367 |
3.367 |
3.367 |
90.0 |
90.0 |
90.0 |
DFT |
19.171 |
3.372 |
3.372 |
3.372 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
146.0 |
112.5 |
112.5 |
0.0 |
0.0 |
0.0 |
112.5 |
146.0 |
112.5 |
0.0 |
0.0 |
0.0 |
112.5 |
112.5 |
146.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.274 |
4.103 |
4.103 |
4.103 |
90.0 |
90.0 |
90.0 |
DFT |
17.262 |
4.102 |
4.102 |
4.102 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
171.8 |
55.7 |
55.7 |
0.0 |
0.0 |
0.0 |
55.7 |
171.8 |
55.7 |
0.0 |
0.0 |
0.0 |
55.7 |
55.7 |
171.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.996 |
4.007 |
4.007 |
7.099 |
90.0 |
90.0 |
90.0 |
DFT |
18.994 |
4.011 |
4.011 |
7.085 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
109.6 |
71.6 |
60.6 |
0.0 |
0.0 |
0.0 |
71.6 |
109.6 |
60.6 |
0.0 |
0.0 |
0.0 |
60.6 |
60.6 |
190.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.479 |
4.385 |
4.385 |
17.873 |
90.0 |
90.0 |
90.0 |
DFT |
21.443 |
4.368 |
4.368 |
17.984 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.4 |
59.6 |
55.6 |
0.0 |
0.0 |
0.0 |
59.6 |
92.4 |
55.6 |
0.0 |
0.0 |
0.0 |
55.6 |
55.6 |
115.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.644 |
5.486 |
5.486 |
5.486 |
90.0 |
90.0 |
90.0 |
DFT |
20.787 |
5.499 |
5.499 |
5.499 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-155.5 |
184.4 |
184.4 |
0.0 |
0.0 |
0.0 |
184.4 |
-155.5 |
184.3 |
0.0 |
0.0 |
0.0 |
184.4 |
184.3 |
-155.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-713354.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-713354.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-713354.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.699 |
6.71 |
6.71 |
4.153 |
90.0 |
90.0 |
90.0 |
DFT |
20.787 |
7.838 |
7.838 |
3.383 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
154.5 |
47.2 |
61.9 |
0.0 |
0.0 |
-13.6 |
47.2 |
154.5 |
61.9 |
0.0 |
0.0 |
13.6 |
61.9 |
61.9 |
122.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.0 |
0.0 |
-13.6 |
13.6 |
0.0 |
0.0 |
0.0 |
63.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.449 |
5.876 |
5.876 |
4.669 |
90.0 |
90.0 |
120.0 |
DFT |
17.404 |
5.864 |
5.864 |
4.676 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
150.0 |
61.7 |
68.2 |
0.0 |
0.0 |
0.0 |
61.7 |
150.0 |
68.2 |
0.0 |
0.0 |
0.0 |
68.2 |
68.2 |
156.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
58.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
58.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.159 |
8.205 |
8.205 |
3.266 |
90.0 |
90.0 |
120.0 |
DFT |
21.5 |
8.164 |
8.164 |
3.352 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
169.4 |
72.9 |
64.1 |
0.0 |
0.0 |
0.0 |
72.9 |
169.4 |
64.1 |
0.0 |
0.0 |
0.0 |
64.1 |
64.1 |
104.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.257 |
4.184 |
4.184 |
7.628 |
90.0 |
90.0 |
90.0 |
DFT |
22.324 |
4.156 |
4.156 |
7.755 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.3 |
95.9 |
67.8 |
0.0 |
0.0 |
0.0 |
95.9 |
80.3 |
67.8 |
0.0 |
0.0 |
0.0 |
67.8 |
67.8 |
145.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.443 |
6.31 |
6.31 |
4.976 |
90.0 |
90.0 |
120.0 |
DFT |
21.479 |
6.291 |
6.291 |
5.014 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
121.5 |
63.4 |
50.7 |
0.0 |
0.0 |
0.0 |
63.4 |
121.5 |
50.7 |
0.0 |
0.0 |
0.0 |
50.7 |
50.7 |
139.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.48 |
6.254 |
6.254 |
10.146 |
90.0 |
90.0 |
120.0 |
DFT |
21.52 |
6.262 |
6.262 |
10.14 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
129.6 |
55.5 |
35.0 |
0.0 |
0.0 |
0.0 |
55.5 |
129.6 |
35.0 |
0.0 |
0.0 |
0.0 |
35.0 |
35.0 |
135.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.035 |
7.515 |
7.515 |
3.094 |
90.0 |
90.0 |
101.38 |
DFT |
19.517 |
8.105 |
8.105 |
3.087 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
142.0 |
60.7 |
58.1 |
0.0 |
0.0 |
5.2 |
60.7 |
146.3 |
57.7 |
0.0 |
0.0 |
5.3 |
58.1 |
57.7 |
100.7 |
0.0 |
0.0 |
-0.9 |
0.0 |
0.0 |
0.0 |
30.6 |
-1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-1.4 |
31.2 |
0.0 |
5.2 |
5.3 |
-0.9 |
0.0 |
0.0 |
41.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.9 |
7.068 |
7.068 |
4.384 |
90.0 |
90.0 |
90.0 |
DFT |
22.055 |
7.033 |
7.033 |
4.46 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
104.8 |
39.7 |
62.6 |
0.0 |
0.0 |
-16.6 |
39.7 |
104.8 |
62.6 |
0.0 |
0.0 |
16.6 |
62.6 |
62.6 |
84.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.8 |
0.0 |
-16.6 |
16.6 |
0.0 |
0.0 |
0.0 |
37.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.08 |
5.341 |
5.341 |
8.783 |
90.0 |
90.0 |
120.0 |
DFT |
18.074 |
5.343 |
5.343 |
8.774 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
193.1 |
43.9 |
57.2 |
0.0 |
0.0 |
0.0 |
43.9 |
193.1 |
57.2 |
0.0 |
0.0 |
0.0 |
57.2 |
57.2 |
175.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
74.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.318 |
5.303 |
5.303 |
7.879 |
90.0 |
90.0 |
120.0 |
DFT |
21.148 |
5.274 |
5.274 |
7.902 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.2 |
39.3 |
5.9 |
0.0 |
0.0 |
0.0 |
39.3 |
94.6 |
6.0 |
0.0 |
0.0 |
0.0 |
5.9 |
6.0 |
100.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-263.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-263.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.594 |
7.017 |
7.017 |
7.017 |
90.0 |
90.0 |
90.0 |
DFT |
21.44 |
7.0 |
7.0 |
7.0 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.6 |
70.2 |
70.2 |
0.0 |
0.0 |
0.0 |
70.2 |
83.6 |
70.2 |
0.0 |
0.0 |
0.0 |
70.2 |
70.2 |
83.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.983 |
4.886 |
4.886 |
6.089 |
90.0 |
90.0 |
120.0 |
DFT |
21.092 |
4.881 |
4.881 |
6.135 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
142.4 |
57.9 |
40.2 |
0.0 |
0.0 |
0.0 |
57.9 |
142.4 |
40.2 |
0.0 |
0.0 |
0.0 |
40.2 |
40.2 |
152.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.232 |
4.396 |
4.396 |
4.396 |
90.0 |
90.0 |
90.0 |
DFT |
21.413 |
4.408 |
4.408 |
4.408 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.0 |
46.0 |
46.0 |
0.0 |
0.0 |
0.0 |
46.0 |
93.0 |
46.0 |
0.0 |
0.0 |
0.0 |
46.0 |
46.0 |
93.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.362 |
3.191 |
3.191 |
9.235 |
90.0 |
90.0 |
120.0 |
DFT |
20.475 |
3.191 |
3.191 |
9.288 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.6 |
56.3 |
55.3 |
0.0 |
0.0 |
0.0 |
56.3 |
69.6 |
55.3 |
0.0 |
0.0 |
0.0 |
55.3 |
55.3 |
152.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.801 |
4.001 |
4.001 |
8.896 |
90.0 |
90.0 |
90.0 |
DFT |
17.784 |
4.018 |
4.018 |
8.811 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
151.0 |
70.3 |
48.8 |
0.0 |
0.0 |
0.0 |
70.3 |
151.0 |
48.8 |
0.0 |
0.0 |
0.0 |
48.8 |
48.8 |
164.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
100.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.975 |
7.787 |
7.787 |
3.459 |
90.0 |
90.0 |
90.0 |
DFT |
21.194 |
7.777 |
7.777 |
3.504 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
126.2 |
47.5 |
67.0 |
0.0 |
0.0 |
0.0 |
47.5 |
126.2 |
67.0 |
0.0 |
0.0 |
0.0 |
67.0 |
67.0 |
74.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.563 |
5.596 |
5.596 |
9.542 |
90.0 |
90.0 |
120.0 |
DFT |
21.375 |
5.637 |
5.637 |
9.321 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
67.3 |
44.7 |
41.5 |
0.0 |
0.0 |
0.0 |
44.7 |
67.3 |
41.5 |
0.0 |
0.0 |
0.0 |
41.5 |
41.5 |
125.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.205 |
5.51 |
5.51 |
7.606 |
90.0 |
90.0 |
131.54 |
DFT |
19.459 |
5.158 |
5.158 |
7.601 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
146.0 |
59.9 |
36.7 |
0.0 |
0.0 |
17.3 |
59.9 |
143.3 |
30.6 |
0.0 |
0.0 |
-18.1 |
36.7 |
30.6 |
143.6 |
0.0 |
0.0 |
-3.4 |
0.0 |
0.0 |
0.0 |
-136629.6 |
219966.8 |
0.0 |
0.0 |
0.0 |
0.0 |
219966.8 |
-303423.0 |
0.0 |
17.3 |
-18.1 |
-3.4 |
0.0 |
0.0 |
37.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.519 |
6.785 |
6.785 |
6.785 |
90.0 |
90.0 |
90.0 |
DFT |
19.359 |
6.766 |
6.766 |
6.766 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.8 |
84.0 |
84.0 |
0.0 |
0.0 |
0.0 |
84.0 |
26.8 |
84.0 |
0.0 |
0.0 |
0.0 |
84.0 |
84.0 |
26.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-87.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-87.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-87.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.144 |
5.824 |
5.824 |
9.338 |
90.0 |
90.0 |
120.0 |
DFT |
17.297 |
5.854 |
5.854 |
9.325 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
166.9 |
42.5 |
34.2 |
0.0 |
0.0 |
0.0 |
42.5 |
166.9 |
34.2 |
0.0 |
0.0 |
0.0 |
34.2 |
34.2 |
164.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
70.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
70.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.509 |
4.053 |
4.053 |
17.057 |
90.0 |
90.0 |
90.0 |
DFT |
17.547 |
4.041 |
4.041 |
17.194 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
169.5 |
63.1 |
47.6 |
0.0 |
0.0 |
0.0 |
63.1 |
169.5 |
47.6 |
0.0 |
0.0 |
0.0 |
47.6 |
47.6 |
142.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
85.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.288 |
3.091 |
3.091 |
4.037 |
90.0 |
90.0 |
90.0 |
DFT |
19.36 |
3.102 |
3.102 |
4.025 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
170.0 |
25.0 |
85.7 |
0.0 |
0.0 |
0.0 |
25.0 |
170.0 |
85.7 |
0.0 |
0.0 |
0.0 |
85.7 |
85.7 |
108.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
55.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.839 |
6.584 |
6.584 |
6.584 |
90.0 |
90.0 |
90.0 |
DFT |
17.958 |
6.599 |
6.599 |
6.599 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.8 |
103.8 |
103.8 |
0.0 |
0.0 |
0.0 |
103.8 |
31.8 |
103.8 |
0.0 |
0.0 |
0.0 |
103.8 |
103.8 |
31.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |