gtinv-269 (Zn-Au-2022-10-13)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Zn |
0.1667 |
-0.1018 |
icsd-105521-01-[Al5W] |
0.25 |
-0.1521 |
icsd-104506-10-[Ni3Sn] |
0.25 |
-0.1521 |
icsd-260285-10-[UCl3] |
0.4 |
-0.1967 |
icsd-185626-01-[Al3Ni2] |
0.5 |
-0.2205 |
icsd-635060-01-[Fersilicite-FeSi] |
0.625 |
-0.183 |
icsd-59586-01-[Pd5Th3] |
0.75 |
-0.1309 |
icsd-649037-01-[Ni3Ti] |
1.0 |
0.0 |
Au |
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] |
-2.86611 |
-2.86574 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.79842 |
-2.80041 |
icsd-105521-10-[Al5W] |
-2.79802 |
-2.79787 |
icsd-107998-10-[MoNi4] |
-2.74781 |
-2.74796 |
icsd-150584-10-[Fe13Ge3] |
-2.74137 |
-2.74199 |
icsd-42773-10-[IrGe4] |
-2.69936 |
-2.7057 |
icsd-648748-10-[Pd4Se] |
-2.69139 |
-2.69158 |
icsd-649037-01-[Ni3Ti] |
-2.68619 |
-2.68576 |
icsd-643301-01-[Au3Cd] |
-2.68607 |
-2.69092 |
icsd-416747-01-[Al3Zr] |
-2.68606 |
-2.69091 |
icsd-640726-10-[CuSmP2] |
-2.68599 |
-2.69086 |
icsd-104506-01-[Ni3Sn] |
-2.68222 |
-2.68198 |
icsd-260285-01-[UCl3] |
-2.6822 |
-2.68186 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.6815 |
-2.68152 |
icsd-69199-01-[U3Si] |
-2.68139 |
-2.68132 |
icsd-609153-01-[AlPt3] |
-2.68139 |
-2.68146 |
icsd-648572-01-[CuInPt2] |
-2.68139 |
-2.68145 |
icsd-99787-10-[Fe3Pt] |
-2.68139 |
-2.68143 |
icsd-105191-01-[Al3Ti] |
-2.67767 |
-2.6776 |
icsd-420250-01-[LiPd2Tl] |
-2.67767 |
-2.6776 |
icsd-189695-01-[CuHg2Ti] |
-2.64736 |
-2.64657 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.64736 |
-2.64657 |
icsd-167735-10-[Ru2B3] |
-2.62371 |
-2.62495 |
icsd-635642-01-[Hg5Mn2] |
-2.61336 |
-2.61035 |
icsd-155842-10-[Co5Fe11] |
-2.57366 |
-2.57274 |
icsd-635208-10-[CoGa3] |
-2.56033 |
-2.564 |
icsd-424636-10-[MnGa4] |
-2.55723 |
-2.55713 |
icsd-639148-10-[NiHg4] |
-2.55723 |
-2.55713 |
icsd-108762-10-[Hg4Pt] |
-2.55723 |
-2.55713 |
icsd-58471-01-[CuZr2] |
-2.55425 |
-2.5542 |
icsd-58607-10-[Au2Ti] |
-2.55423 |
-2.55417 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.55422 |
-2.55417 |
icsd-161133-10-[Fe2Si(HT)] |
-2.55348 |
-2.55304 |
icsd-105948-01-[InNi2] |
-2.55348 |
-2.55304 |
icsd-16504-01-[CrSi2] |
-2.52546 |
-2.52521 |
icsd-611176-01-[Fe2P] |
-2.52216 |
-2.5203 |
icsd-30446-01-[Fe2B] |
-2.5051 |
-2.50499 |
icsd-59586-01-[Pd5Th3] |
-2.49535 |
-2.4953 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.49234 |
-2.49196 |
icsd-69557-10-[CdI2(hP9)] |
-2.49004 |
-2.48941 |
icsd-5258-01-[FeSi2] |
-2.48633 |
-2.48627 |
icsd-105726-01-[Pd5Ti3] |
-2.48515 |
-2.48549 |
icsd-409859-10-[La2Sb] |
-2.48508 |
-2.48515 |
icsd-169457-10-[ZrH2] |
-2.48273 |
-2.48236 |
icsd-248490-10-[Pt2Si] |
-2.48264 |
-2.48221 |
icsd-638227-10-[Fluorite-CaF2] |
-2.48264 |
-2.48223 |
icsd-106786-10-[Hg2Pt] |
-2.47246 |
-2.47236 |
icsd-629380-10-[Al3Os2] |
-2.44457 |
-2.44442 |
icsd-103995-01-[Ga3Ti2] |
-2.44135 |
-2.44094 |
icsd-655706-10-[Cu2Te(HT)] |
-2.41234 |
-2.41238 |
icsd-185626-10-[Al3Ni2] |
-2.40095 |
-2.40096 |
icsd-639227-10-[Si2U3] |
-2.39947 |
-2.3993 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.39389 |
-2.39326 |
icsd-239-10-[Cu3Se2] |
-2.3857 |
-2.38572 |
icsd-639879-10-[In5In4] |
-2.36559 |
-2.36557 |
icsd-659829-01-[Al2Li3] |
-2.36059 |
-2.36132 |
icsd-629406-10-[Cu4Ti3] |
-2.33522 |
-2.33568 |
icsd-246555-10-[Co2Nd] |
-2.32301 |
-2.32265 |
icsd-73839-10-[Ni3S2] |
-2.31031 |
-2.31341 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.29006 |
-2.28992 |
icsd-16606-01-[Nb3Te4] |
-2.28786 |
-2.28854 |
icsd-105636-01-[PbU] |
-2.28304 |
-2.28296 |
icsd-611457-01-[NbAs] |
-2.28304 |
-2.28295 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.28246 |
-2.28241 |
icsd-650527-01-[CsCl] |
-2.28088 |
-2.28076 |
icsd-108707-01-[HgMn] |
-2.28077 |
-2.28067 |
icsd-633467-01-[FeSe(tP2)] |
-2.2807 |
-2.28065 |
icsd-59508-01-[AuCu] |
-2.28062 |
-2.28058 |
icsd-42428-01-[Fe3Pt] |
-2.28049 |
-2.28057 |
icsd-106325-01-[BiIn] |
-2.28047 |
-2.28022 |
icsd-102712-01-[CoU] |
-2.2804 |
-2.28028 |
icsd-55492-01-[BaPt] |
-2.2324 |
-2.23243 |
icsd-659856-01-[LiPt] |
-2.22686 |
-2.22657 |
icsd-644708-01-[WC] |
-2.22686 |
-2.22657 |
icsd-618295-01-[MoC1-x] |
-2.22399 |
-2.22375 |
icsd-168897-01-[LaI] |
-2.20714 |
-2.20672 |
icsd-626692-01-[Nickeline-NiAs] |
-2.20714 |
-2.20671 |
icsd-618702-01-[ScTe] |
-2.20513 |
-2.20504 |
icsd-611618-01-[TiAs] |
-2.20513 |
-2.20503 |
icsd-659806-01-[GeTe(subcell)] |
-2.20317 |
-2.20294 |
icsd-639037-01-[HgIn] |
-2.20317 |
-2.20296 |
icsd-52294-01-[GeTe(supercell)] |
-2.20317 |
-2.20294 |
icsd-100654-01-[BiSe] |
-2.1834 |
-2.18306 |
icsd-240119-01-[AlLi] |
-2.17151 |
-2.1712 |
icsd-103775-01-[NaTl] |
-2.1715 |
-2.1717 |
icsd-161109-01-[CoSn] |
-2.1601 |
-2.16028 |
icsd-639879-01-[In5In4] |
-2.13651 |
-2.13617 |
icsd-181788-01-[NaCl] |
-2.13476 |
-2.134 |
icsd-42472-01-[CoO] |
-2.13471 |
-2.13442 |
icsd-16606-10-[Nb3Te4] |
-2.11158 |
-2.11199 |
icsd-262070-01-[AlLi(hP8)] |
-2.0923 |
-2.09186 |
icsd-185626-01-[Al3Ni2] |
-2.07165 |
-2.07139 |
icsd-629380-01-[Al3Os2] |
-2.06621 |
-2.06581 |
icsd-103995-10-[Ga3Ti2] |
-2.04994 |
-2.05025 |
icsd-639227-01-[Si2U3] |
-2.04109 |
-2.04132 |
icsd-629406-01-[Cu4Ti3] |
-2.03653 |
-2.03701 |
icsd-105726-10-[Pd5Ti3] |
-2.01189 |
-2.01199 |
icsd-239-01-[Cu3Se2] |
-2.00107 |
-2.00094 |
icsd-659829-10-[Al2Li3] |
-1.99889 |
-1.99829 |
icsd-59586-10-[Pd5Th3] |
-1.99046 |
-1.99072 |
icsd-73839-01-[Ni3S2] |
-1.93827 |
-1.93829 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.91675 |
-1.91654 |
icsd-58471-10-[CuZr2] |
-1.91675 |
-1.91654 |
icsd-58607-01-[Au2Ti] |
-1.91675 |
-1.91654 |
icsd-611176-10-[Fe2P] |
-1.91139 |
-1.91345 |
icsd-16504-10-[CrSi2] |
-1.90101 |
-1.90076 |
icsd-169457-01-[ZrH2] |
-1.89679 |
-1.89689 |
icsd-638227-01-[Fluorite-CaF2] |
-1.89678 |
-1.89669 |
icsd-248490-01-[Pt2Si] |
-1.89677 |
-1.89711 |
icsd-161133-01-[Fe2Si(HT)] |
-1.88879 |
-1.88843 |
icsd-105948-10-[InNi2] |
-1.88879 |
-1.88843 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.87553 |
-1.87509 |
icsd-409859-01-[La2Sb] |
-1.85561 |
-1.85552 |
icsd-155842-01-[Co5Fe11] |
-1.83717 |
-1.83788 |
icsd-246555-01-[Co2Nd] |
-1.8327 |
-1.83263 |
icsd-106786-01-[Hg2Pt] |
-1.83101 |
-1.83165 |
icsd-69557-01-[CdI2(hP9)] |
-1.82424 |
-1.82415 |
icsd-30446-10-[Fe2B] |
-1.81367 |
-1.81333 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.80833 |
-1.80805 |
icsd-655706-01-[Cu2Te(HT)] |
-1.8043 |
-1.80423 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.78623 |
-1.78614 |
icsd-5258-10-[FeSi2] |
-1.78588 |
-1.78564 |
icsd-260285-10-[UCl3] |
-1.73571 |
-1.73564 |
icsd-104506-10-[Ni3Sn] |
-1.73568 |
-1.73587 |
icsd-635642-10-[Hg5Mn2] |
-1.72956 |
-1.7237 |
icsd-649037-10-[Ni3Ti] |
-1.72309 |
-1.72444 |
icsd-420250-10-[LiPd2Tl] |
-1.71604 |
-1.71577 |
icsd-105191-10-[Al3Ti] |
-1.71604 |
-1.71577 |
icsd-643301-10-[Au3Cd] |
-1.70738 |
-1.70455 |
icsd-640726-01-[CuSmP2] |
-1.70735 |
-1.70459 |
icsd-416747-10-[Al3Zr] |
-1.70735 |
-1.70459 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.70211 |
-1.70192 |
icsd-648572-10-[CuInPt2] |
-1.70211 |
-1.70192 |
icsd-609153-10-[AlPt3] |
-1.70211 |
-1.70161 |
icsd-99787-01-[Fe3Pt] |
-1.70209 |
-1.70191 |
icsd-69199-10-[U3Si] |
-1.70202 |
-1.70155 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.66897 |
-1.67011 |
icsd-189695-10-[CuHg2Ti] |
-1.66897 |
-1.67011 |
icsd-635208-01-[CoGa3] |
-1.6203 |
-1.63038 |
icsd-107998-01-[MoNi4] |
-1.58385 |
-1.58298 |
icsd-42773-01-[IrGe4] |
-1.55266 |
-1.56015 |
icsd-167735-01-[Ru2B3] |
-1.54484 |
-1.54496 |
icsd-648748-01-[Pd4Se] |
-1.53985 |
-1.53918 |
icsd-105521-01-[Al5W] |
-1.52347 |
-1.5235 |
icsd-150584-01-[Fe13Ge3] |
-1.50393 |
-1.50213 |
icsd-424636-01-[MnGa4] |
-1.44129 |
-1.44061 |
icsd-108762-01-[Hg4Pt] |
-1.44129 |
-1.44061 |
icsd-639148-01-[NiHg4] |
-1.44129 |
-1.44061 |
icsd-97006-01-[InMg2] |
-1.33871 |
-1.33914 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.18794 |
-1.18504 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.206 |
6.377 |
6.377 |
6.377 |
90.0 |
90.0 |
90.0 |
DFT |
16.12 |
6.365 |
6.365 |
6.365 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.7 |
111.6 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
122.7 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
111.6 |
122.7 |
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 |
16.421 |
4.769 |
4.333 |
5.352 |
90.0 |
90.0 |
117.02 |
DFT |
16.025 |
4.517 |
4.517 |
5.441 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
106.8 |
1961.5 |
74.8 |
-1870.9 |
0.0 |
-12.4 |
1961.5 |
-5175.0 |
6850.7 |
3213.9 |
1080.8 |
3114.4 |
74.8 |
6850.7 |
135.7 |
-6765.0 |
0.0 |
-8.3 |
-1870.9 |
3213.9 |
-6765.0 |
-1081.4 |
-1090.3 |
-3124.8 |
0.0 |
1080.8 |
0.0 |
-1090.3 |
12.8 |
0.0 |
-12.4 |
3114.4 |
-8.3 |
-3124.8 |
0.0 |
18.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.65 |
3.021 |
3.021 |
4.213 |
90.0 |
90.0 |
120.0 |
DFT |
16.57 |
3.011 |
3.011 |
4.222 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.4 |
77.4 |
108.2 |
0.0 |
0.0 |
0.0 |
77.4 |
114.4 |
108.2 |
0.0 |
0.0 |
0.0 |
108.2 |
108.2 |
167.8 |
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 |
18.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.404 |
6.238 |
6.238 |
3.959 |
90.0 |
90.0 |
90.0 |
DFT |
15.359 |
6.287 |
6.287 |
3.886 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.1 |
76.5 |
76.0 |
0.0 |
0.0 |
0.4 |
76.5 |
102.1 |
76.0 |
0.0 |
0.0 |
-0.4 |
76.0 |
76.0 |
112.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.4 |
0.0 |
0.4 |
-0.4 |
0.0 |
0.0 |
0.0 |
18.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.211 |
4.038 |
4.038 |
8.446 |
90.0 |
90.0 |
90.0 |
DFT |
17.101 |
4.047 |
4.047 |
8.355 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
114.3 |
135.4 |
110.2 |
0.0 |
0.0 |
0.0 |
135.4 |
114.3 |
110.2 |
0.0 |
0.0 |
0.0 |
110.2 |
110.2 |
140.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.206 |
3.188 |
3.188 |
3.188 |
90.0 |
90.0 |
90.0 |
DFT |
16.155 |
3.185 |
3.185 |
3.185 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.7 |
111.6 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
122.7 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
111.6 |
122.7 |
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 |
15.543 |
3.962 |
3.962 |
3.962 |
90.0 |
90.0 |
90.0 |
DFT |
15.477 |
3.956 |
3.956 |
3.956 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.0 |
76.5 |
76.5 |
0.0 |
0.0 |
0.0 |
76.5 |
111.0 |
76.5 |
0.0 |
0.0 |
0.0 |
76.5 |
76.5 |
111.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.096 |
3.679 |
3.679 |
7.58 |
90.0 |
90.0 |
90.0 |
DFT |
16.987 |
3.634 |
3.634 |
7.718 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
74.8 |
95.9 |
91.9 |
0.0 |
0.0 |
0.0 |
95.9 |
74.8 |
91.9 |
0.0 |
0.0 |
0.0 |
91.9 |
91.9 |
126.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.169 |
4.077 |
4.077 |
16.528 |
90.0 |
90.0 |
90.0 |
DFT |
17.074 |
4.065 |
4.065 |
16.531 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.1 |
115.3 |
111.9 |
0.0 |
0.0 |
0.0 |
115.3 |
132.1 |
111.9 |
0.0 |
0.0 |
0.0 |
111.9 |
111.9 |
137.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.2 |
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 |
16.465 |
5.088 |
5.088 |
5.088 |
90.0 |
90.0 |
90.0 |
DFT |
16.426 |
5.084 |
5.084 |
5.084 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
151.1 |
112.4 |
112.4 |
0.0 |
0.0 |
0.0 |
112.4 |
151.1 |
112.4 |
0.0 |
0.0 |
0.0 |
112.4 |
112.4 |
151.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.034 |
7.094 |
7.094 |
3.385 |
90.0 |
90.0 |
90.0 |
DFT |
17.037 |
7.156 |
7.156 |
3.327 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
128.1 |
106.0 |
87.9 |
0.0 |
0.0 |
0.0 |
106.0 |
128.1 |
87.9 |
0.0 |
0.0 |
0.0 |
87.9 |
87.9 |
121.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
34.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.491 |
5.65 |
5.65 |
4.482 |
90.0 |
90.0 |
120.0 |
DFT |
15.433 |
5.643 |
5.643 |
4.477 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
133.7 |
86.7 |
84.3 |
0.0 |
0.0 |
0.0 |
86.7 |
133.7 |
84.3 |
0.0 |
0.0 |
0.0 |
84.3 |
84.3 |
138.2 |
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 |
23.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.16 |
2.959 |
13.815 |
7.557 |
90.0 |
90.0 |
90.0 |
DFT |
17.116 |
2.996 |
13.632 |
7.544 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
142.7 |
105.6 |
108.7 |
0.0 |
0.0 |
0.0 |
105.6 |
166.2 |
110.2 |
0.0 |
0.0 |
0.0 |
108.7 |
110.2 |
161.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.738 |
3.922 |
3.922 |
6.921 |
90.0 |
90.0 |
90.0 |
DFT |
17.602 |
3.902 |
3.902 |
6.936 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.6 |
108.5 |
87.2 |
0.0 |
0.0 |
0.0 |
108.5 |
116.6 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
87.2 |
149.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-213699.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-213699.3 |
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 |
17.141 |
5.776 |
5.776 |
4.746 |
90.0 |
90.0 |
120.0 |
DFT |
17.068 |
5.769 |
5.769 |
4.737 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
157.6 |
122.6 |
122.2 |
0.0 |
0.0 |
0.0 |
122.6 |
157.6 |
122.2 |
0.0 |
0.0 |
0.0 |
122.2 |
122.2 |
164.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.146 |
5.773 |
5.773 |
9.504 |
90.0 |
90.0 |
120.0 |
DFT |
17.056 |
5.766 |
5.766 |
9.476 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
162.6 |
121.5 |
116.8 |
0.0 |
0.0 |
0.0 |
121.5 |
162.6 |
116.8 |
0.0 |
0.0 |
0.0 |
116.8 |
116.8 |
163.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
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 |
16.238 |
2.999 |
12.993 |
7.501 |
90.0 |
90.0 |
90.0 |
DFT |
16.256 |
3.029 |
12.925 |
7.474 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.9 |
77.6 |
77.6 |
0.0 |
0.0 |
0.0 |
77.6 |
151.2 |
113.6 |
0.0 |
0.0 |
0.0 |
77.6 |
113.6 |
151.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.396 |
6.456 |
6.456 |
4.174 |
90.0 |
90.0 |
90.0 |
DFT |
17.287 |
6.546 |
6.546 |
4.034 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
135.9 |
116.1 |
120.6 |
0.0 |
0.0 |
-7.8 |
116.1 |
135.9 |
120.6 |
0.0 |
0.0 |
7.8 |
120.6 |
120.6 |
122.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.9 |
0.0 |
-7.8 |
7.8 |
0.0 |
0.0 |
0.0 |
17.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.616 |
5.142 |
5.142 |
8.184 |
90.0 |
90.0 |
120.0 |
DFT |
15.536 |
5.143 |
5.143 |
8.14 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
113.8 |
83.4 |
-39089.0 |
0.0 |
0.0 |
0.0 |
83.4 |
113.8 |
-39089.0 |
0.0 |
0.0 |
0.0 |
-39089.0 |
-39089.0 |
-329025.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.102 |
4.935 |
4.935 |
7.297 |
90.0 |
90.0 |
120.0 |
DFT |
17.004 |
4.941 |
4.941 |
7.239 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
150.6 |
139.2 |
89.0 |
0.0 |
0.0 |
0.0 |
139.2 |
150.6 |
89.0 |
0.0 |
0.0 |
0.0 |
89.0 |
89.0 |
150.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-15.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.235 |
6.509 |
6.509 |
6.509 |
90.0 |
90.0 |
90.0 |
DFT |
17.193 |
6.504 |
6.504 |
6.504 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
121.8 |
134.7 |
134.7 |
0.0 |
0.0 |
0.0 |
134.7 |
121.8 |
134.7 |
0.0 |
0.0 |
0.0 |
134.7 |
134.7 |
121.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.902 |
4.54 |
4.54 |
5.682 |
90.0 |
90.0 |
120.0 |
DFT |
16.839 |
4.535 |
4.535 |
5.673 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
161.0 |
135.2 |
96.9 |
0.0 |
0.0 |
0.0 |
135.2 |
161.0 |
96.9 |
0.0 |
0.0 |
0.0 |
96.9 |
96.9 |
183.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.183 |
4.096 |
4.096 |
4.096 |
90.0 |
90.0 |
90.0 |
DFT |
17.098 |
4.09 |
4.09 |
4.09 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
134.8 |
112.2 |
112.2 |
0.0 |
0.0 |
0.0 |
112.2 |
134.8 |
112.2 |
0.0 |
0.0 |
0.0 |
112.2 |
112.2 |
134.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.496 |
2.944 |
2.944 |
8.789 |
90.0 |
90.0 |
120.0 |
DFT |
16.409 |
2.935 |
2.935 |
8.8 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.7 |
103.5 |
97.8 |
0.0 |
0.0 |
0.0 |
103.5 |
123.7 |
97.8 |
0.0 |
0.0 |
0.0 |
97.8 |
97.8 |
186.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.473 |
3.97 |
3.97 |
7.853 |
90.0 |
90.0 |
90.0 |
DFT |
15.405 |
3.976 |
3.976 |
7.795 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.5 |
83.5 |
95.2 |
0.0 |
0.0 |
0.0 |
83.5 |
125.5 |
95.2 |
0.0 |
0.0 |
0.0 |
95.2 |
95.2 |
138.3 |
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 |
15.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.22 |
7.151 |
8.091 |
2.977 |
90.0 |
90.0 |
90.0 |
DFT |
16.856 |
7.293 |
7.293 |
3.17 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
156.4 |
95.4 |
110.9 |
0.0 |
0.0 |
0.0 |
95.4 |
93.5 |
99.8 |
0.0 |
0.0 |
0.0 |
110.9 |
99.8 |
123.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.9 |
6.619 |
6.619 |
7.639 |
90.0 |
90.0 |
142.7 |
DFT |
19.305 |
5.479 |
5.479 |
8.911 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-12967.8 |
-8139.3 |
-7626.8 |
0.0 |
0.0 |
5905.2 |
-8139.3 |
136.8 |
121.0 |
0.0 |
0.0 |
8251.0 |
-7626.8 |
121.0 |
166.6 |
0.0 |
0.0 |
7748.8 |
0.0 |
0.0 |
0.0 |
29.5 |
1.9 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
24.6 |
0.0 |
5905.2 |
8251.0 |
7748.8 |
0.0 |
0.0 |
1303.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.118 |
4.731 |
4.731 |
7.484 |
90.0 |
90.0 |
120.0 |
DFT |
16.234 |
4.697 |
4.697 |
7.648 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
174.6 |
113.2 |
87.2 |
0.0 |
0.0 |
0.0 |
113.2 |
174.6 |
87.2 |
0.0 |
0.0 |
0.0 |
87.2 |
87.2 |
75.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-12.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.553 |
6.422 |
6.422 |
6.422 |
90.0 |
90.0 |
90.0 |
DFT |
16.482 |
6.413 |
6.413 |
6.413 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.4 |
118.3 |
118.3 |
0.0 |
0.0 |
0.0 |
118.3 |
94.4 |
118.3 |
0.0 |
0.0 |
0.0 |
118.3 |
118.3 |
94.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.599 |
5.669 |
5.669 |
8.966 |
90.0 |
90.0 |
120.0 |
DFT |
15.47 |
5.65 |
5.65 |
8.955 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.7 |
85.2 |
89.2 |
0.0 |
0.0 |
0.0 |
85.2 |
123.7 |
89.2 |
0.0 |
0.0 |
0.0 |
89.2 |
89.2 |
137.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.9 |
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 |
15.484 |
3.973 |
3.973 |
15.697 |
90.0 |
90.0 |
90.0 |
DFT |
15.456 |
3.948 |
3.948 |
15.869 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
115.3 |
79.6 |
84.6 |
0.0 |
0.0 |
0.0 |
79.6 |
115.3 |
84.6 |
0.0 |
0.0 |
0.0 |
84.6 |
84.6 |
114.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.206 |
3.188 |
3.188 |
3.188 |
90.0 |
90.0 |
90.0 |
DFT |
16.123 |
3.161 |
3.161 |
3.227 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
122.7 |
111.6 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
122.7 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
111.6 |
122.7 |
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 |
15.688 |
6.308 |
6.308 |
6.308 |
90.0 |
90.0 |
90.0 |
DFT |
15.571 |
6.292 |
6.292 |
6.292 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.8 |
86.7 |
86.7 |
0.0 |
0.0 |
0.0 |
86.7 |
56.8 |
86.7 |
0.0 |
0.0 |
0.0 |
86.7 |
86.7 |
56.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.4 |