gtinv-411 (Si-Zn-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Si |
1.0 |
0.0 |
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-58745-10-[Fe6Ge6Mg] |
-3.74561 |
-3.73571 |
icsd-97006-01-[InMg2] |
-3.66782 |
-3.66617 |
icsd-105521-01-[Al5W] |
-3.48783 |
-3.48853 |
icsd-42773-01-[IrGe4] |
-3.48637 |
-3.49297 |
icsd-648748-01-[Pd4Se] |
-3.44134 |
-3.44497 |
icsd-107998-01-[MoNi4] |
-3.43573 |
-3.43812 |
icsd-167735-01-[Ru2B3] |
-3.42233 |
-3.42319 |
icsd-150584-01-[Fe13Ge3] |
-3.40833 |
-3.40188 |
icsd-69199-10-[U3Si] |
-3.25085 |
-3.24908 |
icsd-104506-10-[Ni3Sn] |
-3.22003 |
-3.21989 |
icsd-260285-10-[UCl3] |
-3.21997 |
-3.22029 |
icsd-640726-01-[CuSmP2] |
-3.21719 |
-3.21602 |
icsd-416747-10-[Al3Zr] |
-3.21718 |
-3.21601 |
icsd-643301-10-[Au3Cd] |
-3.21715 |
-3.21596 |
icsd-99787-01-[Fe3Pt] |
-3.2162 |
-3.21629 |
icsd-181127-01-[Auricupride-AuCu3] |
-3.21619 |
-3.21627 |
icsd-648572-10-[CuInPt2] |
-3.21619 |
-3.21626 |
icsd-609153-10-[AlPt3] |
-3.21618 |
-3.21743 |
icsd-105191-10-[Al3Ti] |
-3.2153 |
-3.2161 |
icsd-420250-10-[LiPd2Tl] |
-3.21528 |
-3.2161 |
icsd-649037-10-[Ni3Ti] |
-3.21403 |
-3.21604 |
icsd-189695-10-[CuHg2Ti] |
-3.19282 |
-3.19136 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-3.19282 |
-3.19136 |
icsd-639148-01-[NiHg4] |
-3.17541 |
-3.17496 |
icsd-108762-01-[Hg4Pt] |
-3.17541 |
-3.17496 |
icsd-424636-01-[MnGa4] |
-3.17541 |
-3.17496 |
icsd-635642-10-[Hg5Mn2] |
-3.14109 |
-3.13916 |
icsd-655706-01-[Cu2Te(HT)] |
-3.08768 |
-3.08744 |
icsd-106786-01-[Hg2Pt] |
-3.08378 |
-3.083 |
icsd-635208-01-[CoGa3] |
-3.07192 |
-3.07399 |
icsd-155842-01-[Co5Fe11] |
-3.04893 |
-3.05812 |
icsd-5258-10-[FeSi2] |
-3.04758 |
-3.04742 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-3.02256 |
-3.02274 |
icsd-409859-01-[La2Sb] |
-3.01288 |
-3.01323 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.00814 |
-3.00843 |
icsd-69557-01-[CdI2(hP9)] |
-3.0073 |
-3.00729 |
icsd-611176-10-[Fe2P] |
-2.99953 |
-3.00427 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.99333 |
-2.99335 |
icsd-58471-10-[CuZr2] |
-2.98492 |
-2.98481 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.98463 |
-2.98478 |
icsd-58607-01-[Au2Ti] |
-2.98458 |
-2.98477 |
icsd-16504-10-[CrSi2] |
-2.95855 |
-2.95822 |
icsd-246555-01-[Co2Nd] |
-2.92962 |
-2.92923 |
icsd-169457-01-[ZrH2] |
-2.92777 |
-2.92717 |
icsd-248490-01-[Pt2Si] |
-2.92775 |
-2.92715 |
icsd-638227-01-[Fluorite-CaF2] |
-2.92775 |
-2.92756 |
icsd-239-01-[Cu3Se2] |
-2.9144 |
-2.91419 |
icsd-30446-10-[Fe2B] |
-2.90977 |
-2.90931 |
icsd-161133-01-[Fe2Si(HT)] |
-2.90294 |
-2.90377 |
icsd-105948-10-[InNi2] |
-2.90294 |
-2.90376 |
icsd-59586-10-[Pd5Th3] |
-2.87296 |
-2.87232 |
icsd-105726-10-[Pd5Ti3] |
-2.85312 |
-2.85577 |
icsd-185626-01-[Al3Ni2] |
-2.8513 |
-2.85154 |
icsd-73839-01-[Ni3S2] |
-2.8093 |
-2.81196 |
icsd-103995-10-[Ga3Ti2] |
-2.77581 |
-2.77467 |
icsd-629380-01-[Al3Os2] |
-2.77258 |
-2.77158 |
icsd-659829-10-[Al2Li3] |
-2.758 |
-2.75995 |
icsd-16606-10-[Nb3Te4] |
-2.73619 |
-2.73665 |
icsd-629406-01-[Cu4Ti3] |
-2.71364 |
-2.71577 |
icsd-639227-01-[Si2U3] |
-2.71305 |
-2.71409 |
icsd-639879-01-[In5In4] |
-2.63406 |
-2.63493 |
icsd-102712-01-[CoU] |
-2.51686 |
-2.51599 |
icsd-100654-01-[BiSe] |
-2.51564 |
-2.51559 |
icsd-639037-01-[HgIn] |
-2.51097 |
-2.51003 |
icsd-52294-01-[GeTe(supercell)] |
-2.51097 |
-2.51003 |
icsd-659806-01-[GeTe(subcell)] |
-2.51085 |
-2.50998 |
icsd-611618-01-[TiAs] |
-2.50785 |
-2.50773 |
icsd-618702-01-[ScTe] |
-2.50785 |
-2.50773 |
icsd-168897-01-[LaI] |
-2.50494 |
-2.5056 |
icsd-626692-01-[Nickeline-NiAs] |
-2.50494 |
-2.5056 |
icsd-659856-01-[LiPt] |
-2.49053 |
-2.49086 |
icsd-644708-01-[WC] |
-2.49052 |
-2.49086 |
icsd-633467-01-[FeSe(tP2)] |
-2.4853 |
-2.48496 |
icsd-108707-01-[HgMn] |
-2.48529 |
-2.48495 |
icsd-59508-01-[AuCu] |
-2.48529 |
-2.48495 |
icsd-42428-01-[Fe3Pt] |
-2.48521 |
-2.48562 |
icsd-106325-01-[BiIn] |
-2.48509 |
-2.48427 |
icsd-105636-01-[PbU] |
-2.47308 |
-2.47239 |
icsd-611457-01-[NbAs] |
-2.47302 |
-2.47241 |
icsd-55492-01-[BaPt] |
-2.45867 |
-2.45876 |
icsd-161109-01-[CoSn] |
-2.44739 |
-2.44736 |
icsd-618295-01-[MoC1-x] |
-2.44075 |
-2.44065 |
icsd-240119-01-[AlLi] |
-2.42753 |
-2.4273 |
icsd-103775-01-[NaTl] |
-2.42752 |
-2.4283 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.41041 |
-2.40953 |
icsd-181788-01-[NaCl] |
-2.39355 |
-2.39375 |
icsd-42472-01-[CoO] |
-2.39355 |
-2.39365 |
icsd-650527-01-[CsCl] |
-2.38775 |
-2.38688 |
icsd-639879-10-[In5In4] |
-2.37734 |
-2.37729 |
icsd-262070-01-[AlLi(hP8)] |
-2.37546 |
-2.37583 |
icsd-629406-10-[Cu4Ti3] |
-2.29665 |
-2.29732 |
icsd-639227-10-[Si2U3] |
-2.20623 |
-2.20643 |
icsd-73839-10-[Ni3S2] |
-2.19985 |
-2.19646 |
icsd-103995-01-[Ga3Ti2] |
-2.1963 |
-2.1966 |
icsd-185626-10-[Al3Ni2] |
-2.19549 |
-2.19524 |
icsd-629380-10-[Al3Os2] |
-2.19539 |
-2.19627 |
icsd-239-10-[Cu3Se2] |
-2.1544 |
-2.1551 |
icsd-248490-10-[Pt2Si] |
-2.14231 |
-2.14221 |
icsd-638227-10-[Fluorite-CaF2] |
-2.14231 |
-2.14226 |
icsd-169457-10-[ZrH2] |
-2.14223 |
-2.14217 |
icsd-659829-01-[Al2Li3] |
-2.13523 |
-2.13704 |
icsd-105726-01-[Pd5Ti3] |
-2.12642 |
-2.12722 |
icsd-59586-01-[Pd5Th3] |
-2.1026 |
-2.10231 |
icsd-655706-10-[Cu2Te(HT)] |
-2.04463 |
-2.04479 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.03865 |
-2.03832 |
icsd-69557-10-[CdI2(hP9)] |
-2.03597 |
-2.03521 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.03589 |
-2.03598 |
icsd-409859-10-[La2Sb] |
-2.02369 |
-2.02382 |
icsd-611176-01-[Fe2P] |
-2.01512 |
-2.01808 |
icsd-58471-01-[CuZr2] |
-2.01108 |
-2.01191 |
icsd-58607-10-[Au2Ti] |
-2.01105 |
-2.01189 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.01103 |
-2.01189 |
icsd-106786-10-[Hg2Pt] |
-2.00191 |
-2.00197 |
icsd-16504-01-[CrSi2] |
-1.99616 |
-1.99628 |
icsd-30446-01-[Fe2B] |
-1.98282 |
-1.98305 |
icsd-5258-01-[FeSi2] |
-1.97089 |
-1.97089 |
icsd-155842-10-[Co5Fe11] |
-1.9525 |
-1.95413 |
icsd-161133-10-[Fe2Si(HT)] |
-1.93786 |
-1.93763 |
icsd-105948-01-[InNi2] |
-1.93784 |
-1.93763 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.91274 |
-1.91288 |
icsd-246555-10-[Co2Nd] |
-1.87966 |
-1.87935 |
icsd-635642-01-[Hg5Mn2] |
-1.84561 |
-1.85352 |
icsd-69199-01-[U3Si] |
-1.77947 |
-1.78014 |
icsd-609153-01-[AlPt3] |
-1.77947 |
-1.7801 |
icsd-648572-01-[CuInPt2] |
-1.77947 |
-1.77993 |
icsd-99787-10-[Fe3Pt] |
-1.77947 |
-1.77993 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.77947 |
-1.77993 |
icsd-420250-01-[LiPd2Tl] |
-1.77933 |
-1.77875 |
icsd-105191-01-[Al3Ti] |
-1.77922 |
-1.7787 |
icsd-643301-01-[Au3Cd] |
-1.77649 |
-1.77924 |
icsd-640726-10-[CuSmP2] |
-1.77649 |
-1.77925 |
icsd-416747-01-[Al3Zr] |
-1.77649 |
-1.77925 |
icsd-649037-01-[Ni3Ti] |
-1.75959 |
-1.75975 |
icsd-104506-01-[Ni3Sn] |
-1.74234 |
-1.74126 |
icsd-260285-01-[UCl3] |
-1.74232 |
-1.741 |
icsd-167735-10-[Ru2B3] |
-1.70169 |
-1.70184 |
icsd-635208-10-[CoGa3] |
-1.68933 |
-1.68596 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.68719 |
-1.68733 |
icsd-189695-01-[CuHg2Ti] |
-1.68714 |
-1.68734 |
icsd-107998-10-[MoNi4] |
-1.64332 |
-1.64321 |
icsd-42773-10-[IrGe4] |
-1.60772 |
-1.61326 |
icsd-648748-10-[Pd4Se] |
-1.58432 |
-1.58418 |
icsd-105521-10-[Al5W] |
-1.53205 |
-1.53256 |
icsd-150584-10-[Fe13Ge3] |
-1.52311 |
-1.51873 |
icsd-424636-10-[MnGa4] |
-1.51564 |
-1.51552 |
icsd-639148-10-[NiHg4] |
-1.51563 |
-1.51552 |
icsd-108762-10-[Hg4Pt] |
-1.51563 |
-1.51552 |
icsd-97006-10-[InMg2] |
-1.36816 |
-1.36753 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.21875 |
-1.21819 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.08 |
6.36 |
6.36 |
6.36 |
90.0 |
90.0 |
90.0 |
DFT |
16.175 |
6.373 |
6.373 |
6.373 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
67.7 |
56.5 |
56.5 |
0.0 |
0.0 |
0.0 |
56.5 |
67.7 |
56.5 |
0.0 |
0.0 |
0.0 |
56.5 |
56.5 |
67.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-15642.4 |
0.0 |
-7816.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-15642.4 |
15633.7 |
0.0 |
0.0 |
0.0 |
-7816.8 |
15633.7 |
-15642.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.002 |
5.777 |
3.458 |
5.037 |
90.0 |
90.0 |
107.41 |
DFT |
15.603 |
4.511 |
4.511 |
5.312 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
86.0 |
46.1 |
59.4 |
0.0 |
0.0 |
5.3 |
46.1 |
98.0 |
47.6 |
0.0 |
0.0 |
-7.8 |
59.4 |
47.6 |
141.8 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
-1.3 |
2.2 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
5.1 |
0.0 |
5.3 |
-7.8 |
4.7 |
0.0 |
0.0 |
18.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.69 |
2.733 |
2.557 |
5.082 |
90.0 |
90.0 |
117.89 |
DFT |
15.395 |
2.668 |
2.668 |
4.995 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
102.1 |
84.1 |
46.2 |
0.0 |
0.0 |
9.4 |
84.1 |
127.9 |
55.0 |
0.0 |
0.0 |
-28.4 |
46.2 |
55.0 |
105.1 |
0.0 |
0.0 |
-6.5 |
0.0 |
0.0 |
0.0 |
0.9 |
3.2 |
0.0 |
0.0 |
0.0 |
0.0 |
3.2 |
5.3 |
0.0 |
9.4 |
-28.4 |
-6.5 |
0.0 |
0.0 |
30.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.733 |
7.108 |
7.108 |
3.114 |
90.0 |
90.0 |
90.0 |
DFT |
15.589 |
6.952 |
6.952 |
3.225 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.4 |
71.3 |
70.4 |
0.0 |
0.0 |
-4.6 |
71.3 |
87.4 |
70.4 |
0.0 |
0.0 |
4.6 |
70.4 |
70.4 |
73.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.0 |
0.0 |
-4.6 |
4.6 |
0.0 |
0.0 |
0.0 |
12.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.352 |
3.937 |
3.937 |
7.925 |
90.0 |
90.0 |
90.0 |
DFT |
15.24 |
3.921 |
3.921 |
7.93 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.3 |
67.9 |
61.3 |
0.0 |
0.0 |
0.0 |
67.9 |
123.3 |
61.3 |
0.0 |
0.0 |
0.0 |
61.3 |
61.3 |
107.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.092 |
3.181 |
3.181 |
3.181 |
90.0 |
90.0 |
90.0 |
DFT |
15.914 |
3.169 |
3.169 |
3.169 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.6 |
80.7 |
80.7 |
0.0 |
0.0 |
0.0 |
80.7 |
32.6 |
80.7 |
0.0 |
0.0 |
0.0 |
80.7 |
80.7 |
32.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.055 |
3.92 |
3.92 |
3.92 |
90.0 |
90.0 |
90.0 |
DFT |
15.084 |
3.922 |
3.922 |
3.922 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.9 |
73.6 |
73.6 |
0.0 |
0.0 |
0.0 |
73.6 |
59.9 |
73.6 |
0.0 |
0.0 |
0.0 |
73.6 |
73.6 |
59.9 |
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 |
16.422 |
3.796 |
3.796 |
6.839 |
90.0 |
90.0 |
90.0 |
DFT |
16.419 |
3.846 |
3.846 |
6.659 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.0 |
56.1 |
60.4 |
0.0 |
0.0 |
0.0 |
56.1 |
69.0 |
60.4 |
0.0 |
0.0 |
0.0 |
60.4 |
60.4 |
74.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-146453.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-146453.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.344 |
3.934 |
3.934 |
15.863 |
90.0 |
90.0 |
90.0 |
DFT |
15.292 |
3.918 |
3.918 |
15.937 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
115.3 |
60.7 |
52.7 |
0.0 |
0.0 |
0.0 |
60.7 |
115.3 |
52.7 |
0.0 |
0.0 |
0.0 |
52.7 |
52.7 |
101.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-4.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.629 |
6.194 |
6.194 |
6.194 |
51.16 |
51.16 |
51.16 |
DFT |
16.042 |
5.044 |
5.044 |
5.044 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.2 |
55.4 |
59.5 |
-4.5 |
-1.7 |
-1.9 |
55.4 |
82.1 |
56.1 |
3.8 |
-0.1 |
11.3 |
59.5 |
56.1 |
75.2 |
4.1 |
9.0 |
0.0 |
-4.5 |
3.8 |
4.1 |
10.5 |
3.9 |
0.4 |
-1.7 |
-0.1 |
9.0 |
3.9 |
17.2 |
-7.4 |
-1.9 |
11.3 |
0.0 |
0.4 |
-7.4 |
15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.109 |
7.832 |
7.832 |
2.626 |
90.0 |
90.0 |
90.0 |
DFT |
16.006 |
7.803 |
7.803 |
2.629 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
156048.5 |
217645.8 |
-208481.6 |
0.0 |
0.0 |
0.0 |
217645.8 |
-129843.8 |
-159897.6 |
0.0 |
0.0 |
0.0 |
-208481.6 |
-159897.6 |
-34168.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.032 |
5.387 |
9.208 |
5.846 |
90.0 |
117.81 |
90.0 |
DFT |
15.078 |
5.423 |
9.446 |
4.71 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
103.2 |
76.2 |
53.1 |
0.0 |
4.3 |
0.0 |
76.2 |
133.7 |
47.1 |
0.0 |
0.5 |
0.0 |
53.1 |
47.1 |
177.8 |
0.0 |
-1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
34.4 |
0.0 |
-6.1 |
4.3 |
0.5 |
-1.8 |
0.0 |
36.6 |
0.0 |
0.0 |
0.0 |
0.0 |
-6.1 |
0.0 |
8.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.826 |
2.622 |
14.456 |
7.516 |
90.0 |
90.0 |
90.0 |
DFT |
15.737 |
2.611 |
14.676 |
7.394 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
134.3 |
60.8 |
60.0 |
0.0 |
0.0 |
0.0 |
60.8 |
90.6 |
74.0 |
0.0 |
0.0 |
0.0 |
60.0 |
74.0 |
102.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-40235.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.3 |
-2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.7 |
3.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.288 |
3.912 |
3.912 |
6.387 |
90.0 |
90.0 |
90.0 |
DFT |
16.305 |
3.938 |
3.938 |
6.309 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
95.0 |
47.3 |
64.3 |
0.0 |
0.0 |
0.0 |
47.3 |
95.0 |
64.3 |
0.0 |
0.0 |
0.0 |
64.3 |
64.3 |
91.3 |
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 |
11.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.992 |
5.475 |
9.636 |
5.467 |
110.34 |
104.53 |
73.79 |
DFT |
15.637 |
5.422 |
9.37 |
4.924 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.0 |
63.0 |
45.9 |
11.0 |
2.2 |
-0.9 |
63.0 |
88.8 |
69.0 |
12.3 |
1.7 |
1.1 |
45.9 |
69.0 |
88.1 |
12.9 |
2.7 |
-0.4 |
11.0 |
12.3 |
12.9 |
13.1 |
0.4 |
1.5 |
2.2 |
1.7 |
2.7 |
0.4 |
18.1 |
11.0 |
-0.9 |
1.1 |
-0.4 |
1.5 |
11.0 |
25.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.798 |
5.645 |
5.645 |
9.944 |
90.0 |
90.0 |
127.1 |
DFT |
15.45 |
5.486 |
5.486 |
9.485 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
87.4 |
70.8 |
56.7 |
0.0 |
0.0 |
-0.5 |
70.8 |
130.6 |
56.8 |
0.0 |
0.0 |
29.1 |
56.7 |
56.8 |
107.0 |
0.0 |
0.0 |
0.1 |
0.0 |
0.0 |
0.0 |
14.1 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
5.8 |
0.0 |
-0.5 |
29.1 |
0.1 |
0.0 |
0.0 |
27.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.464 |
2.533 |
10.857 |
10.775 |
90.0 |
90.0 |
90.0 |
DFT |
15.492 |
2.723 |
12.039 |
8.507 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
203.8 |
42.9 |
38.3 |
0.0 |
0.0 |
0.0 |
42.9 |
138.2 |
87.4 |
0.0 |
0.0 |
0.0 |
38.3 |
87.4 |
129.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
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 |
15.259 |
6.261 |
6.261 |
3.892 |
90.0 |
90.0 |
90.0 |
DFT |
15.232 |
6.245 |
6.245 |
3.905 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.4 |
67.0 |
59.2 |
0.0 |
0.0 |
13.9 |
67.0 |
101.4 |
59.2 |
0.0 |
0.0 |
-13.9 |
59.2 |
59.2 |
126.3 |
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 |
13.9 |
-13.9 |
0.0 |
0.0 |
0.0 |
7.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.205 |
5.619 |
5.619 |
7.113 |
90.0 |
90.0 |
120.0 |
DFT |
16.228 |
5.661 |
5.661 |
7.016 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.8 |
75.8 |
76.4 |
0.0 |
0.0 |
0.0 |
75.8 |
81.8 |
76.4 |
0.0 |
0.0 |
0.0 |
76.4 |
76.4 |
130.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.551 |
4.728 |
4.728 |
7.23 |
90.0 |
90.0 |
120.0 |
DFT |
15.574 |
4.76 |
4.76 |
7.143 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
83.5 |
64.6 |
61.7 |
0.0 |
0.0 |
0.0 |
64.6 |
83.5 |
61.7 |
0.0 |
0.0 |
0.0 |
61.7 |
61.7 |
99.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.798 |
6.323 |
6.323 |
6.323 |
90.0 |
90.0 |
90.0 |
DFT |
15.933 |
6.341 |
6.341 |
6.341 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.5 |
84.9 |
84.9 |
0.0 |
0.0 |
0.0 |
84.9 |
31.5 |
84.9 |
0.0 |
0.0 |
0.0 |
84.9 |
84.9 |
31.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.308 |
5.865 |
5.865 |
5.14 |
90.0 |
90.0 |
146.41 |
DFT |
15.936 |
4.552 |
4.552 |
5.328 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.9 |
54.1 |
56.1 |
0.0 |
0.0 |
-2.5 |
54.1 |
60.6 |
65.1 |
0.0 |
0.0 |
-8.9 |
56.1 |
65.1 |
134.6 |
0.0 |
0.0 |
3.0 |
0.0 |
0.0 |
0.0 |
15.4 |
-0.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.4 |
16.7 |
0.0 |
-2.5 |
-8.9 |
3.0 |
0.0 |
0.0 |
14.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.274 |
3.939 |
3.939 |
3.939 |
90.0 |
90.0 |
90.0 |
DFT |
15.285 |
3.94 |
3.94 |
3.94 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
111.8 |
49.9 |
49.9 |
0.0 |
0.0 |
0.0 |
49.9 |
111.8 |
49.9 |
0.0 |
0.0 |
0.0 |
49.9 |
49.9 |
111.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.206 |
2.673 |
2.673 |
9.833 |
90.0 |
90.0 |
120.0 |
DFT |
15.254 |
2.665 |
2.665 |
9.922 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.4 |
89.5 |
56.2 |
0.0 |
0.0 |
0.0 |
89.5 |
107.4 |
56.2 |
0.0 |
0.0 |
0.0 |
56.2 |
56.2 |
113.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.203 |
3.786 |
3.786 |
8.488 |
90.0 |
90.0 |
90.0 |
DFT |
15.138 |
3.84 |
3.84 |
8.212 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.9 |
99.6 |
68.2 |
0.0 |
0.0 |
0.0 |
99.6 |
58.9 |
68.2 |
0.0 |
0.0 |
0.0 |
68.2 |
68.2 |
94.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.46 |
6.516 |
6.516 |
3.877 |
90.0 |
90.0 |
90.0 |
DFT |
16.451 |
6.554 |
6.554 |
3.83 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-14593.2 |
19175.4 |
62763.1 |
-30792.5 |
0.0 |
0.0 |
19175.4 |
-3910.6 |
59.9 |
30788.6 |
-30792.5 |
0.0 |
62763.1 |
59.9 |
103.0 |
0.0 |
0.0 |
0.0 |
-30792.5 |
30788.6 |
0.0 |
-10.8 |
0.0 |
0.0 |
0.0 |
-30792.5 |
0.0 |
0.0 |
-10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.691 |
4.986 |
4.608 |
9.744 |
90.0 |
90.0 |
122.75 |
DFT |
16.347 |
5.066 |
5.066 |
8.827 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
110.3 |
48.1 |
50.3 |
0.0 |
0.0 |
0.0 |
48.1 |
131.2 |
58.7 |
0.0 |
0.0 |
0.0 |
50.3 |
58.7 |
129.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
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 |
10.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.495 |
4.767 |
4.767 |
7.087 |
90.0 |
90.0 |
120.0 |
DFT |
15.473 |
4.751 |
4.751 |
7.124 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
203544.3 |
-39.3 |
140.9 |
-88892.9 |
-7821.5 |
-43014.2 |
-39.3 |
-203491.3 |
144.1 |
88688.4 |
7821.2 |
43005.3 |
140.9 |
144.1 |
194.8 |
308514.0 |
-15641.5 |
117500.7 |
-88892.9 |
88688.4 |
308514.0 |
7675.7 |
27.7 |
-22751.2 |
-7821.5 |
7821.2 |
-15641.5 |
27.7 |
31288.8 |
7820.5 |
-43014.2 |
43005.3 |
117500.7 |
-22751.2 |
7820.5 |
-117463.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.733 |
6.314 |
6.314 |
6.314 |
90.0 |
90.0 |
90.0 |
DFT |
15.694 |
6.309 |
6.309 |
6.309 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.2 |
91.0 |
91.0 |
0.0 |
0.0 |
0.0 |
91.0 |
53.2 |
91.0 |
0.0 |
0.0 |
0.0 |
91.0 |
91.0 |
53.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.88 |
5.215 |
7.367 |
10.033 |
111.35 |
75.1 |
134.94 |
DFT |
15.095 |
5.508 |
5.508 |
9.191 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
171.9 |
47.9 |
58.4 |
-1.3 |
-1.5 |
-0.4 |
47.9 |
171.9 |
58.4 |
1.5 |
1.3 |
0.1 |
58.4 |
58.4 |
133.2 |
0.2 |
-0.2 |
0.3 |
-1.3 |
1.5 |
0.2 |
16.1 |
-0.6 |
0.3 |
-1.5 |
1.3 |
-0.2 |
-0.6 |
16.1 |
1.8 |
-0.4 |
0.1 |
0.3 |
0.3 |
1.8 |
30.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.582 |
3.483 |
4.171 |
17.162 |
90.0 |
90.0 |
90.0 |
DFT |
15.105 |
3.885 |
3.885 |
16.013 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
107.2 |
170300.0 |
52.0 |
0.0 |
0.0 |
0.0 |
170300.0 |
385608.7 |
227044.9 |
0.0 |
0.0 |
0.0 |
52.0 |
227044.9 |
62.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-166733.5 |
15739.2 |
0.0 |
0.0 |
0.0 |
0.0 |
15739.2 |
-2141.8 |
28915.5 |
0.0 |
0.0 |
0.0 |
0.0 |
28915.5 |
-8.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.578 |
2.627 |
2.627 |
4.514 |
90.0 |
90.0 |
90.0 |
DFT |
15.549 |
2.627 |
2.627 |
4.505 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
137.0 |
55.9 |
60.3 |
0.0 |
0.0 |
0.0 |
55.9 |
137.0 |
60.3 |
0.0 |
0.0 |
0.0 |
60.3 |
60.3 |
71.9 |
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 |
23.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.303 |
6.256 |
6.256 |
6.256 |
90.0 |
90.0 |
90.0 |
DFT |
15.232 |
6.246 |
6.246 |
6.246 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.3 |
83.1 |
83.1 |
0.0 |
0.0 |
0.0 |
83.1 |
53.3 |
83.1 |
0.0 |
0.0 |
0.0 |
83.1 |
83.1 |
53.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.0 |