gtinv-182 (Li-Ge-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.2 |
-0.3043 |
icsd-107998-01-[MoNi4] |
0.25 |
-0.3323 |
icsd-188260-01-[Heusler-AlCu2Mn] |
0.25 |
-0.3323 |
icsd-105191-10-[Al3Ti] |
0.25 |
-0.3323 |
icsd-420250-10-[LiPd2Tl] |
0.25 |
-0.3323 |
icsd-189695-10-[CuHg2Ti] |
0.375 |
-0.3158 |
icsd-105726-10-[Pd5Ti3] |
0.4 |
-0.3086 |
icsd-629380-01-[Al3Os2] |
0.5 |
-0.2789 |
icsd-42428-01-[Fe3Pt] |
0.5 |
-0.2789 |
icsd-108707-01-[HgMn] |
0.5 |
-0.2789 |
icsd-633467-01-[FeSe(tP2)] |
0.5 |
-0.2789 |
icsd-59508-01-[AuCu] |
0.5 |
-0.2789 |
icsd-106325-01-[BiIn] |
1.0 |
0.0 |
Ge |
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] |
-3.27467 |
-3.27417 |
icsd-58745-01-[Fe6Ge6Mg] |
-3.25604 |
-3.26376 |
icsd-105521-10-[Al5W] |
-3.25061 |
-3.25124 |
icsd-167735-10-[Ru2B3] |
-3.22694 |
-3.22739 |
icsd-107998-10-[MoNi4] |
-3.22627 |
-3.22686 |
icsd-42773-10-[IrGe4] |
-3.21625 |
-3.24631 |
icsd-609153-01-[AlPt3] |
-3.21144 |
-3.21059 |
icsd-69199-01-[U3Si] |
-3.21144 |
-3.21064 |
icsd-648572-01-[CuInPt2] |
-3.21144 |
-3.20998 |
icsd-99787-10-[Fe3Pt] |
-3.21144 |
-3.20998 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.21144 |
-3.20998 |
icsd-643301-01-[Au3Cd] |
-3.20565 |
-3.2049 |
icsd-640726-10-[CuSmP2] |
-3.20563 |
-3.20488 |
icsd-416747-01-[Al3Zr] |
-3.20562 |
-3.20489 |
icsd-649037-01-[Ni3Ti] |
-3.20194 |
-3.20379 |
icsd-105191-01-[Al3Ti] |
-3.19655 |
-3.19648 |
icsd-420250-01-[LiPd2Tl] |
-3.19655 |
-3.19648 |
icsd-648748-10-[Pd4Se] |
-3.19566 |
-3.19825 |
icsd-150584-10-[Fe13Ge3] |
-3.19405 |
-3.18965 |
icsd-260285-01-[UCl3] |
-3.19074 |
-3.19153 |
icsd-104506-01-[Ni3Sn] |
-3.19051 |
-3.19169 |
icsd-635642-01-[Hg5Mn2] |
-3.17988 |
-3.18952 |
icsd-424636-10-[MnGa4] |
-3.13491 |
-3.13505 |
icsd-108762-10-[Hg4Pt] |
-3.13491 |
-3.13505 |
icsd-639148-10-[NiHg4] |
-3.13491 |
-3.13505 |
icsd-155842-10-[Co5Fe11] |
-3.13439 |
-3.13272 |
icsd-5258-01-[FeSi2] |
-3.12813 |
-3.12782 |
icsd-189695-01-[CuHg2Ti] |
-3.11506 |
-3.11579 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.11506 |
-3.11579 |
icsd-16504-01-[CrSi2] |
-3.09354 |
-3.09368 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.08158 |
-3.08142 |
icsd-58607-10-[Au2Ti] |
-3.08148 |
-3.08143 |
icsd-611176-01-[Fe2P] |
-3.08094 |
-3.08172 |
icsd-239-10-[Cu3Se2] |
-3.0707 |
-3.07073 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.06305 |
-3.06947 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.0606 |
-3.06003 |
icsd-59586-01-[Pd5Th3] |
-3.053 |
-3.05621 |
icsd-246555-10-[Co2Nd] |
-3.04501 |
-3.04848 |
icsd-635208-10-[CoGa3] |
-3.03084 |
-3.02818 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-3.03048 |
-3.02901 |
icsd-103995-01-[Ga3Ti2] |
-3.02979 |
-3.02864 |
icsd-655706-10-[Cu2Te(HT)] |
-3.02922 |
-3.03042 |
icsd-69557-10-[CdI2(hP9)] |
-3.02606 |
-3.02577 |
icsd-58471-01-[CuZr2] |
-3.02451 |
-3.0244 |
icsd-409859-10-[La2Sb] |
-3.00932 |
-3.00944 |
icsd-105948-01-[InNi2] |
-3.00477 |
-3.00486 |
icsd-161133-10-[Fe2Si(HT)] |
-3.00477 |
-3.00486 |
icsd-105726-01-[Pd5Ti3] |
-3.0018 |
-3.00163 |
icsd-629380-10-[Al3Os2] |
-2.99311 |
-2.99344 |
icsd-30446-01-[Fe2B] |
-2.98886 |
-2.98877 |
icsd-106786-10-[Hg2Pt] |
-2.98438 |
-2.98368 |
icsd-638227-10-[Fluorite-CaF2] |
-2.98357 |
-2.98305 |
icsd-248490-10-[Pt2Si] |
-2.98356 |
-2.9836 |
icsd-169457-10-[ZrH2] |
-2.98333 |
-2.98356 |
icsd-659829-01-[Al2Li3] |
-2.96121 |
-2.96184 |
icsd-629406-10-[Cu4Ti3] |
-2.94937 |
-2.9505 |
icsd-185626-10-[Al3Ni2] |
-2.9465 |
-2.94597 |
icsd-42428-01-[Fe3Pt] |
-2.94277 |
-2.94225 |
icsd-106325-01-[BiIn] |
-2.94277 |
-2.94265 |
icsd-633467-01-[FeSe(tP2)] |
-2.94276 |
-2.94323 |
icsd-108707-01-[HgMn] |
-2.94276 |
-2.94323 |
icsd-59508-01-[AuCu] |
-2.94276 |
-2.94323 |
icsd-639879-10-[In5In4] |
-2.92499 |
-2.92492 |
icsd-102712-01-[CoU] |
-2.91702 |
-2.92652 |
icsd-611457-01-[NbAs] |
-2.89553 |
-2.89601 |
icsd-105636-01-[PbU] |
-2.89542 |
-2.89603 |
icsd-650527-01-[CsCl] |
-2.88585 |
-2.88494 |
icsd-639227-10-[Si2U3] |
-2.88488 |
-2.88658 |
icsd-73839-10-[Ni3S2] |
-2.86929 |
-2.86908 |
icsd-618295-01-[MoC1-x] |
-2.86327 |
-2.86312 |
icsd-644708-01-[WC] |
-2.85303 |
-2.85342 |
icsd-659856-01-[LiPt] |
-2.85303 |
-2.85342 |
icsd-626692-01-[Nickeline-NiAs] |
-2.84438 |
-2.8438 |
icsd-168897-01-[LaI] |
-2.84438 |
-2.8438 |
icsd-611618-01-[TiAs] |
-2.84063 |
-2.84003 |
icsd-618702-01-[ScTe] |
-2.84063 |
-2.84002 |
icsd-659806-01-[GeTe(subcell)] |
-2.83619 |
-2.83582 |
icsd-52294-01-[GeTe(supercell)] |
-2.83619 |
-2.83582 |
icsd-639037-01-[HgIn] |
-2.83619 |
-2.83582 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.82328 |
-2.82247 |
icsd-262070-01-[AlLi(hP8)] |
-2.80711 |
-2.80776 |
icsd-103775-01-[NaTl] |
-2.8036 |
-2.80283 |
icsd-240119-01-[AlLi] |
-2.8036 |
-2.80257 |
icsd-100654-01-[BiSe] |
-2.78506 |
-2.78449 |
icsd-16606-01-[Nb3Te4] |
-2.77025 |
-2.77708 |
icsd-103995-10-[Ga3Ti2] |
-2.74031 |
-2.74102 |
icsd-639879-01-[In5In4] |
-2.73825 |
-2.73874 |
icsd-639227-01-[Si2U3] |
-2.72993 |
-2.72904 |
icsd-16606-10-[Nb3Te4] |
-2.72 |
-2.72629 |
icsd-55492-01-[BaPt] |
-2.7161 |
-2.71644 |
icsd-629380-01-[Al3Os2] |
-2.69541 |
-2.6994 |
icsd-659829-10-[Al2Li3] |
-2.69412 |
-2.68486 |
icsd-59586-10-[Pd5Th3] |
-2.6938 |
-2.69509 |
icsd-185626-01-[Al3Ni2] |
-2.67654 |
-2.67595 |
icsd-105726-10-[Pd5Ti3] |
-2.65644 |
-2.65683 |
icsd-161109-01-[CoSn] |
-2.64264 |
-2.64234 |
icsd-239-01-[Cu3Se2] |
-2.63825 |
-2.63844 |
icsd-611176-10-[Fe2P] |
-2.62206 |
-2.62495 |
icsd-58471-10-[CuZr2] |
-2.61958 |
-2.6193 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.61958 |
-2.6193 |
icsd-58607-01-[Au2Ti] |
-2.61958 |
-2.61929 |
icsd-629406-01-[Cu4Ti3] |
-2.61649 |
-2.6166 |
icsd-30446-10-[Fe2B] |
-2.57727 |
-2.57864 |
icsd-105948-10-[InNi2] |
-2.56234 |
-2.5623 |
icsd-161133-01-[Fe2Si(HT)] |
-2.56234 |
-2.5623 |
icsd-16504-10-[CrSi2] |
-2.55072 |
-2.55017 |
icsd-106786-01-[Hg2Pt] |
-2.54962 |
-2.54665 |
icsd-155842-01-[Co5Fe11] |
-2.54139 |
-2.54686 |
icsd-5258-10-[FeSi2] |
-2.51822 |
-2.51807 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.51712 |
-2.5175 |
icsd-635642-10-[Hg5Mn2] |
-2.49498 |
-2.4868 |
icsd-73839-01-[Ni3S2] |
-2.47494 |
-2.47539 |
icsd-409859-01-[La2Sb] |
-2.4742 |
-2.47447 |
icsd-181788-01-[NaCl] |
-2.46931 |
-2.46894 |
icsd-42472-01-[CoO] |
-2.46925 |
-2.46861 |
icsd-420250-10-[LiPd2Tl] |
-2.46788 |
-2.46791 |
icsd-105191-10-[Al3Ti] |
-2.46788 |
-2.46791 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.46782 |
-2.46784 |
icsd-189695-10-[CuHg2Ti] |
-2.46782 |
-2.46784 |
icsd-655706-01-[Cu2Te(HT)] |
-2.45636 |
-2.45815 |
icsd-69557-01-[CdI2(hP9)] |
-2.43092 |
-2.43089 |
icsd-260285-10-[UCl3] |
-2.40449 |
-2.40428 |
icsd-104506-10-[Ni3Sn] |
-2.40448 |
-2.40432 |
icsd-635208-01-[CoGa3] |
-2.39779 |
-2.39362 |
icsd-643301-10-[Au3Cd] |
-2.38887 |
-2.38773 |
icsd-416747-10-[Al3Zr] |
-2.38874 |
-2.38769 |
icsd-640726-01-[CuSmP2] |
-2.38871 |
-2.38768 |
icsd-649037-10-[Ni3Ti] |
-2.37967 |
-2.38201 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.36871 |
-2.36848 |
icsd-69199-10-[U3Si] |
-2.34706 |
-2.34682 |
icsd-99787-01-[Fe3Pt] |
-2.34705 |
-2.34688 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.34704 |
-2.34667 |
icsd-648572-10-[CuInPt2] |
-2.34703 |
-2.34667 |
icsd-609153-10-[AlPt3] |
-2.34703 |
-2.34671 |
icsd-246555-01-[Co2Nd] |
-2.3385 |
-2.33877 |
icsd-107998-01-[MoNi4] |
-2.33289 |
-2.33335 |
icsd-638227-01-[Fluorite-CaF2] |
-2.309 |
-2.30888 |
icsd-169457-01-[ZrH2] |
-2.30894 |
-2.30892 |
icsd-248490-01-[Pt2Si] |
-2.30884 |
-2.30891 |
icsd-648748-01-[Pd4Se] |
-2.29471 |
-2.2944 |
icsd-42773-01-[IrGe4] |
-2.28788 |
-2.29619 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.27238 |
-2.27252 |
icsd-150584-01-[Fe13Ge3] |
-2.26184 |
-2.2687 |
icsd-639148-01-[NiHg4] |
-2.22491 |
-2.22387 |
icsd-108762-01-[Hg4Pt] |
-2.22491 |
-2.22387 |
icsd-424636-01-[MnGa4] |
-2.2249 |
-2.22387 |
icsd-105521-01-[Al5W] |
-2.17074 |
-2.17129 |
icsd-167735-01-[Ru2B3] |
-2.11993 |
-2.11981 |
icsd-97006-01-[InMg2] |
-1.9391 |
-1.93903 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.71137 |
-1.72469 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.759 |
6.318 |
6.318 |
6.318 |
90.0 |
90.0 |
90.0 |
DFT |
16.364 |
6.397 |
6.397 |
6.397 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
66.2 |
26.9 |
26.9 |
0.0 |
0.0 |
0.0 |
26.9 |
66.2 |
26.9 |
0.0 |
0.0 |
0.0 |
26.9 |
26.9 |
66.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.345 |
4.422 |
4.422 |
5.436 |
90.0 |
90.0 |
120.0 |
DFT |
15.786 |
4.476 |
4.476 |
5.459 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
92.7 |
18.0 |
3.9 |
0.0 |
0.0 |
0.0 |
18.0 |
92.7 |
3.9 |
0.0 |
0.0 |
0.0 |
3.9 |
3.9 |
92.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.56 |
2.965 |
2.965 |
4.349 |
90.0 |
90.0 |
120.0 |
DFT |
16.65 |
2.974 |
2.974 |
4.348 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.7 |
49.7 |
13.4 |
0.0 |
0.0 |
0.0 |
49.7 |
69.7 |
13.4 |
0.0 |
0.0 |
0.0 |
13.4 |
13.4 |
126.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.898 |
6.124 |
6.124 |
4.239 |
90.0 |
90.0 |
90.0 |
DFT |
15.937 |
6.065 |
6.065 |
4.333 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.0 |
32.1 |
24.2 |
0.0 |
0.0 |
-18.7 |
32.1 |
57.0 |
24.2 |
0.0 |
0.0 |
18.7 |
24.2 |
24.2 |
57.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.5 |
0.0 |
-18.7 |
18.7 |
0.0 |
0.0 |
0.0 |
30.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.894 |
4.072 |
4.072 |
8.632 |
90.0 |
90.0 |
90.0 |
DFT |
18.024 |
4.107 |
4.107 |
8.549 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
80.2 |
60.1 |
56.0 |
0.0 |
0.0 |
0.0 |
60.1 |
80.2 |
56.0 |
0.0 |
0.0 |
0.0 |
56.0 |
56.0 |
111.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.654 |
3.152 |
3.152 |
3.152 |
90.0 |
90.0 |
90.0 |
DFT |
15.862 |
3.166 |
3.166 |
3.166 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.0 |
47.5 |
47.5 |
0.0 |
0.0 |
0.0 |
47.5 |
61.0 |
47.5 |
0.0 |
0.0 |
0.0 |
47.5 |
47.5 |
61.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.966 |
3.997 |
3.997 |
3.997 |
90.0 |
90.0 |
90.0 |
DFT |
16.068 |
4.006 |
4.006 |
4.006 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.9 |
38.5 |
38.5 |
0.0 |
0.0 |
0.0 |
38.5 |
20.9 |
38.5 |
0.0 |
0.0 |
0.0 |
38.5 |
38.5 |
20.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.043 |
3.428 |
3.428 |
8.193 |
90.0 |
90.0 |
90.0 |
DFT |
16.099 |
3.424 |
3.424 |
8.238 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.9 |
70.9 |
34.8 |
0.0 |
0.0 |
0.0 |
70.9 |
11.7 |
27.8 |
0.0 |
0.0 |
0.0 |
34.8 |
27.8 |
94.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.93 |
4.13 |
4.13 |
16.82 |
90.0 |
90.0 |
90.0 |
DFT |
18.09 |
4.113 |
4.113 |
17.108 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.0 |
49.1 |
52.2 |
0.0 |
0.0 |
0.0 |
49.1 |
76.0 |
52.2 |
0.0 |
0.0 |
0.0 |
52.2 |
52.2 |
92.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.576 |
5.099 |
5.099 |
5.099 |
90.0 |
90.0 |
90.0 |
DFT |
16.648 |
5.107 |
5.107 |
5.107 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
5.8 |
64.6 |
64.6 |
0.0 |
0.0 |
0.0 |
64.6 |
5.8 |
64.6 |
0.0 |
0.0 |
0.0 |
64.6 |
64.6 |
5.8 |
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 |
-37.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-37.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.081 |
7.523 |
7.523 |
3.018 |
90.0 |
90.0 |
90.0 |
DFT |
17.017 |
7.413 |
7.413 |
3.097 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.0 |
47.2 |
37.4 |
0.0 |
0.0 |
0.0 |
47.2 |
56.0 |
37.4 |
0.0 |
0.0 |
0.0 |
37.4 |
37.4 |
98.4 |
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 |
37.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.936 |
5.673 |
5.673 |
4.575 |
90.0 |
90.0 |
120.0 |
DFT |
15.913 |
5.692 |
5.692 |
4.538 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.1 |
24.5 |
12.6 |
0.0 |
0.0 |
0.0 |
24.5 |
54.1 |
12.6 |
0.0 |
0.0 |
0.0 |
12.6 |
12.6 |
74.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.813 |
4.108 |
12.172 |
6.772 |
90.0 |
90.0 |
90.0 |
DFT |
18.873 |
4.015 |
12.273 |
6.895 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.9 |
48.0 |
46.9 |
0.0 |
0.0 |
0.0 |
48.0 |
75.6 |
49.4 |
0.0 |
0.0 |
0.0 |
46.9 |
49.4 |
74.0 |
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 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47190.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.858 |
4.254 |
4.254 |
6.585 |
90.0 |
90.0 |
90.0 |
DFT |
20.526 |
4.515 |
4.515 |
6.042 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
54.5 |
39.4 |
45.3 |
0.0 |
0.0 |
0.0 |
39.4 |
54.5 |
45.3 |
0.0 |
0.0 |
0.0 |
45.3 |
45.3 |
70.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.412 |
5.851 |
5.851 |
4.968 |
90.0 |
90.0 |
120.0 |
DFT |
18.169 |
5.796 |
5.796 |
4.995 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
77.1 |
54.7 |
49.3 |
0.0 |
0.0 |
0.0 |
54.7 |
77.1 |
49.3 |
0.0 |
0.0 |
0.0 |
49.3 |
49.3 |
105.6 |
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 |
11.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.187 |
5.873 |
5.873 |
9.742 |
90.0 |
90.0 |
120.0 |
DFT |
18.201 |
5.879 |
5.879 |
9.729 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.1 |
46.2 |
42.9 |
0.0 |
0.0 |
0.0 |
46.2 |
76.1 |
42.9 |
0.0 |
0.0 |
0.0 |
42.9 |
42.9 |
93.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.173 |
7.668 |
7.668 |
2.859 |
90.0 |
90.0 |
120.0 |
DFT |
15.827 |
7.676 |
7.676 |
2.791 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.2 |
22.6 |
17.8 |
0.0 |
0.0 |
0.0 |
22.6 |
68.2 |
17.8 |
0.0 |
0.0 |
0.0 |
17.8 |
17.8 |
86.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.408 |
6.72 |
6.72 |
4.076 |
90.0 |
90.0 |
90.0 |
DFT |
18.388 |
6.73 |
6.73 |
4.06 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.9 |
65.3 |
67.5 |
0.0 |
0.0 |
-1.0 |
65.3 |
82.9 |
67.5 |
0.0 |
0.0 |
1.0 |
67.5 |
67.5 |
83.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
0.0 |
-1.0 |
1.0 |
0.0 |
0.0 |
0.0 |
1.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.736 |
5.107 |
5.107 |
8.89 |
90.0 |
90.0 |
120.0 |
DFT |
16.186 |
5.121 |
5.121 |
8.552 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.9 |
37.5 |
26.2 |
0.0 |
0.0 |
0.0 |
37.5 |
50.9 |
26.2 |
0.0 |
0.0 |
0.0 |
26.2 |
26.2 |
105.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.8 |
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 |
17.57 |
4.962 |
4.962 |
7.416 |
90.0 |
90.0 |
120.0 |
DFT |
17.597 |
4.968 |
4.968 |
7.409 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.5 |
61.0 |
46.7 |
0.0 |
0.0 |
0.0 |
61.0 |
85.5 |
46.7 |
0.0 |
0.0 |
0.0 |
46.7 |
46.7 |
92.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.473 |
6.661 |
6.661 |
6.661 |
90.0 |
90.0 |
90.0 |
DFT |
18.476 |
6.662 |
6.662 |
6.662 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
50.4 |
75.0 |
75.0 |
0.0 |
0.0 |
0.0 |
75.0 |
50.4 |
75.0 |
0.0 |
0.0 |
0.0 |
75.0 |
75.0 |
50.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.961 |
5.541 |
5.541 |
5.742 |
90.0 |
90.0 |
139.82 |
DFT |
17.655 |
4.65 |
4.65 |
5.656 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.5 |
24.9 |
19.2 |
0.0 |
0.0 |
6.4 |
24.9 |
70.0 |
19.7 |
0.0 |
0.0 |
0.8 |
19.2 |
19.7 |
38.6 |
0.0 |
0.0 |
-0.3 |
0.0 |
0.0 |
0.0 |
-0.1 |
27.3 |
0.0 |
0.0 |
0.0 |
0.0 |
27.3 |
-65.0 |
0.0 |
6.4 |
0.8 |
-0.3 |
0.0 |
0.0 |
17.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.944 |
4.156 |
4.156 |
4.156 |
90.0 |
90.0 |
90.0 |
DFT |
17.986 |
4.159 |
4.159 |
4.159 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.2 |
41.0 |
41.0 |
0.0 |
0.0 |
0.0 |
41.0 |
75.2 |
41.0 |
0.0 |
0.0 |
0.0 |
41.0 |
41.0 |
75.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.558 |
2.958 |
2.958 |
8.74 |
90.0 |
90.0 |
120.0 |
DFT |
16.654 |
2.964 |
2.964 |
8.754 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.8 |
57.9 |
13.3 |
0.0 |
0.0 |
0.0 |
57.9 |
75.8 |
13.3 |
0.0 |
0.0 |
0.0 |
13.3 |
13.3 |
115.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
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 |
15.17 |
6.238 |
6.238 |
6.238 |
90.0 |
90.0 |
90.0 |
DFT |
15.176 |
6.239 |
6.239 |
6.239 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.2 |
23.0 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
47.2 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
23.0 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.914 |
6.54 |
6.54 |
3.955 |
90.0 |
90.0 |
90.0 |
DFT |
17.019 |
6.585 |
6.585 |
3.925 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
64353.5 |
-64244.0 |
45.5 |
71282.1 |
0.0 |
0.0 |
-64244.0 |
64353.5 |
45.5 |
103426.2 |
0.0 |
0.0 |
45.5 |
45.5 |
85.2 |
54516.0 |
0.0 |
0.0 |
71282.1 |
103426.2 |
54516.0 |
19.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.468 |
5.81 |
5.81 |
7.992 |
90.0 |
90.0 |
120.0 |
DFT |
19.682 |
5.766 |
5.766 |
8.203 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.3 |
57.6 |
47.4 |
0.0 |
0.0 |
0.0 |
57.6 |
84.3 |
47.4 |
0.0 |
0.0 |
0.0 |
47.4 |
47.4 |
82.2 |
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 |
13.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.654 |
4.814 |
4.818 |
7.237 |
97.12 |
75.64 |
119.97 |
DFT |
15.876 |
4.758 |
4.758 |
7.287 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.5 |
22.5 |
17.3 |
0.0 |
4.8 |
0.0 |
22.5 |
75.6 |
18.6 |
0.0 |
-5.9 |
0.0 |
17.3 |
18.6 |
76.4 |
0.0 |
-3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
0.0 |
2.2 |
4.8 |
-5.9 |
-3.1 |
0.0 |
16.7 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
0.0 |
22.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.705 |
6.568 |
6.568 |
6.568 |
90.0 |
90.0 |
90.0 |
DFT |
17.751 |
6.573 |
6.573 |
6.573 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.9 |
57.9 |
57.9 |
0.0 |
0.0 |
0.0 |
57.9 |
22.9 |
57.9 |
0.0 |
0.0 |
0.0 |
57.9 |
57.9 |
22.9 |
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 |
6.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.003 |
5.683 |
5.683 |
9.155 |
90.0 |
90.0 |
120.0 |
DFT |
15.981 |
5.682 |
5.682 |
9.146 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
46.4 |
38.8 |
20.2 |
0.0 |
0.0 |
0.0 |
38.8 |
46.4 |
20.2 |
0.0 |
0.0 |
0.0 |
20.2 |
20.2 |
81.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.154 |
4.464 |
4.464 |
12.168 |
90.0 |
90.0 |
90.0 |
DFT |
15.836 |
3.946 |
3.946 |
16.27 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.5 |
-7.7 |
26.3 |
0.0 |
0.0 |
0.0 |
-7.7 |
94.5 |
26.3 |
0.0 |
0.0 |
0.0 |
26.3 |
26.3 |
69.7 |
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 |
5.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.073 |
2.793 |
2.793 |
4.122 |
90.0 |
90.0 |
90.0 |
DFT |
16.02 |
2.782 |
2.782 |
4.139 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.7 |
-3.7 |
16.3 |
0.0 |
0.0 |
0.0 |
-3.7 |
99.7 |
16.3 |
0.0 |
0.0 |
0.0 |
16.3 |
16.3 |
75.1 |
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 |
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 |
15.17 |
6.238 |
6.238 |
6.238 |
90.0 |
90.0 |
90.0 |
DFT |
15.268 |
6.251 |
6.251 |
6.251 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.2 |
23.0 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
47.2 |
23.0 |
0.0 |
0.0 |
0.0 |
23.0 |
23.0 |
47.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
42.9 |