gtinv-257 (K-Ge-2022-07-21)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
K |
0.5 |
-0.0917 |
icsd-262070-01-[AlLi(hP8)] |
0.6667 |
-0.1082 |
icsd-610464-10-[PbClF/Cu2Sb] |
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-58745-01-[Fe6Ge6Mg] |
-3.22652 |
-3.22235 |
icsd-97006-10-[InMg2] |
-3.16237 |
-3.16363 |
icsd-167735-10-[Ru2B3] |
-3.1324 |
-3.13214 |
icsd-107998-10-[MoNi4] |
-3.0913 |
-3.0914 |
icsd-104506-01-[Ni3Sn] |
-3.02085 |
-3.02004 |
icsd-260285-01-[UCl3] |
-3.02084 |
-3.02004 |
icsd-42773-10-[IrGe4] |
-3.01233 |
-3.02656 |
icsd-150584-10-[Fe13Ge3] |
-2.96496 |
-2.96793 |
icsd-105521-10-[Al5W] |
-2.93605 |
-2.93636 |
icsd-640726-10-[CuSmP2] |
-2.93212 |
-2.93152 |
icsd-416747-01-[Al3Zr] |
-2.93165 |
-2.93151 |
icsd-643301-01-[Au3Cd] |
-2.93145 |
-2.93148 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.87865 |
-2.87883 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.83894 |
-2.83881 |
icsd-648748-10-[Pd4Se] |
-2.82671 |
-2.82514 |
icsd-649037-01-[Ni3Ti] |
-2.8255 |
-2.82987 |
icsd-611176-01-[Fe2P] |
-2.81753 |
-2.83103 |
icsd-655706-10-[Cu2Te(HT)] |
-2.76181 |
-2.7625 |
icsd-409859-10-[La2Sb] |
-2.74597 |
-2.74612 |
icsd-246555-10-[Co2Nd] |
-2.73642 |
-2.73601 |
icsd-58607-10-[Au2Ti] |
-2.72748 |
-2.72773 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.72748 |
-2.72773 |
icsd-58471-01-[CuZr2] |
-2.72747 |
-2.72775 |
icsd-59586-01-[Pd5Th3] |
-2.69769 |
-2.69751 |
icsd-155842-10-[Co5Fe11] |
-2.6784 |
-2.68149 |
icsd-239-10-[Cu3Se2] |
-2.6779 |
-2.67749 |
icsd-106786-10-[Hg2Pt] |
-2.66545 |
-2.66576 |
icsd-169457-10-[ZrH2] |
-2.66516 |
-2.66522 |
icsd-16504-01-[CrSi2] |
-2.66029 |
-2.66112 |
icsd-609153-01-[AlPt3] |
-2.65889 |
-2.65824 |
icsd-69199-01-[U3Si] |
-2.65889 |
-2.65818 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.65889 |
-2.65784 |
icsd-99787-10-[Fe3Pt] |
-2.65889 |
-2.65784 |
icsd-648572-01-[CuInPt2] |
-2.65889 |
-2.65784 |
icsd-420250-01-[LiPd2Tl] |
-2.65822 |
-2.65889 |
icsd-105191-01-[Al3Ti] |
-2.65822 |
-2.65889 |
icsd-189695-01-[CuHg2Ti] |
-2.62942 |
-2.62978 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.62942 |
-2.62978 |
icsd-635642-01-[Hg5Mn2] |
-2.62769 |
-2.62817 |
icsd-5258-01-[FeSi2] |
-2.54901 |
-2.54641 |
icsd-105726-01-[Pd5Ti3] |
-2.5462 |
-2.54641 |
icsd-73839-10-[Ni3S2] |
-2.51025 |
-2.51405 |
icsd-69557-10-[CdI2(hP9)] |
-2.49396 |
-2.49443 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.491 |
-2.4911 |
icsd-103995-01-[Ga3Ti2] |
-2.48634 |
-2.48665 |
icsd-635208-10-[CoGa3] |
-2.45784 |
-2.4559 |
icsd-629380-10-[Al3Os2] |
-2.43861 |
-2.43905 |
icsd-629406-10-[Cu4Ti3] |
-2.43794 |
-2.43376 |
icsd-185626-10-[Al3Ni2] |
-2.40229 |
-2.40363 |
icsd-30446-01-[Fe2B] |
-2.37 |
-2.36985 |
icsd-16606-01-[Nb3Te4] |
-2.34857 |
-2.35301 |
icsd-659829-01-[Al2Li3] |
-2.34616 |
-2.3423 |
icsd-55492-01-[BaPt] |
-2.33324 |
-2.3336 |
icsd-105948-01-[InNi2] |
-2.29732 |
-2.29744 |
icsd-161133-10-[Fe2Si(HT)] |
-2.29732 |
-2.29744 |
icsd-639879-10-[In5In4] |
-2.2697 |
-2.2699 |
icsd-262070-01-[AlLi(hP8)] |
-2.25403 |
-2.25432 |
icsd-639879-01-[In5In4] |
-2.21593 |
-2.21589 |
icsd-102712-01-[CoU] |
-2.18439 |
-2.1846 |
icsd-16606-10-[Nb3Te4] |
-2.1526 |
-2.15877 |
icsd-618295-01-[MoC1-x] |
-2.1379 |
-2.13733 |
icsd-611457-01-[NbAs] |
-2.11398 |
-2.11383 |
icsd-105636-01-[PbU] |
-2.11398 |
-2.11383 |
icsd-103775-01-[NaTl] |
-2.11397 |
-2.11379 |
icsd-240119-01-[AlLi] |
-2.11397 |
-2.11384 |
icsd-639227-01-[Si2U3] |
-2.04342 |
-2.0432 |
icsd-639227-10-[Si2U3] |
-2.02885 |
-2.02907 |
icsd-639148-10-[NiHg4] |
-2.02575 |
-2.0273 |
icsd-108762-10-[Hg4Pt] |
-2.02575 |
-2.0273 |
icsd-424636-10-[MnGa4] |
-2.02575 |
-2.0273 |
icsd-108707-01-[HgMn] |
-2.01907 |
-2.01709 |
icsd-59508-01-[AuCu] |
-2.01907 |
-2.01709 |
icsd-633467-01-[FeSe(tP2)] |
-2.01907 |
-2.01709 |
icsd-106325-01-[BiIn] |
-2.01907 |
-2.01811 |
icsd-42428-01-[Fe3Pt] |
-2.01905 |
-2.01709 |
icsd-239-01-[Cu3Se2] |
-1.99935 |
-1.99957 |
icsd-100654-01-[BiSe] |
-1.9748 |
-1.97458 |
icsd-629406-01-[Cu4Ti3] |
-1.96251 |
-1.96337 |
icsd-103995-10-[Ga3Ti2] |
-1.94214 |
-1.94137 |
icsd-650527-01-[CsCl] |
-1.92044 |
-1.92354 |
icsd-659806-01-[GeTe(subcell)] |
-1.9068 |
-1.90762 |
icsd-639037-01-[HgIn] |
-1.9068 |
-1.90762 |
icsd-52294-01-[GeTe(supercell)] |
-1.9068 |
-1.90762 |
icsd-611618-01-[TiAs] |
-1.90661 |
-1.90646 |
icsd-618702-01-[ScTe] |
-1.90661 |
-1.90646 |
icsd-168897-01-[LaI] |
-1.90554 |
-1.90541 |
icsd-626692-01-[Nickeline-NiAs] |
-1.90553 |
-1.90541 |
icsd-629380-01-[Al3Os2] |
-1.90242 |
-1.90339 |
icsd-644708-01-[WC] |
-1.89584 |
-1.89583 |
icsd-659856-01-[LiPt] |
-1.89584 |
-1.89583 |
icsd-248490-10-[Pt2Si] |
-1.89035 |
-1.89041 |
icsd-638227-10-[Fluorite-CaF2] |
-1.89034 |
-1.89042 |
icsd-659829-10-[Al2Li3] |
-1.86388 |
-1.86188 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.86377 |
-1.86561 |
icsd-185626-01-[Al3Ni2] |
-1.83605 |
-1.83701 |
icsd-73839-01-[Ni3S2] |
-1.81187 |
-1.81516 |
icsd-105726-10-[Pd5Ti3] |
-1.81088 |
-1.811 |
icsd-409859-01-[La2Sb] |
-1.76148 |
-1.762 |
icsd-59586-10-[Pd5Th3] |
-1.75473 |
-1.75777 |
icsd-30446-10-[Fe2B] |
-1.73319 |
-1.73446 |
icsd-58471-10-[CuZr2] |
-1.63691 |
-1.63625 |
icsd-58607-01-[Au2Ti] |
-1.63685 |
-1.63621 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.63653 |
-1.6361 |
icsd-106786-01-[Hg2Pt] |
-1.6357 |
-1.63682 |
icsd-5258-10-[FeSi2] |
-1.6241 |
-1.62363 |
icsd-611176-10-[Fe2P] |
-1.62274 |
-1.62328 |
icsd-16504-10-[CrSi2] |
-1.58839 |
-1.58853 |
icsd-635208-01-[CoGa3] |
-1.5829 |
-1.56598 |
icsd-161133-01-[Fe2Si(HT)] |
-1.58147 |
-1.58148 |
icsd-105948-10-[InNi2] |
-1.58147 |
-1.58148 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.55596 |
-1.55504 |
icsd-42472-01-[CoO] |
-1.53085 |
-1.53035 |
icsd-181788-01-[NaCl] |
-1.53084 |
-1.53036 |
icsd-155842-01-[Co5Fe11] |
-1.52768 |
-1.53531 |
icsd-169457-01-[ZrH2] |
-1.51723 |
-1.51917 |
icsd-248490-01-[Pt2Si] |
-1.51671 |
-1.5191 |
icsd-638227-01-[Fluorite-CaF2] |
-1.51671 |
-1.51911 |
icsd-655706-01-[Cu2Te(HT)] |
-1.5159 |
-1.51624 |
icsd-635642-10-[Hg5Mn2] |
-1.51486 |
-1.51142 |
icsd-69557-01-[CdI2(hP9)] |
-1.45354 |
-1.4534 |
icsd-161109-01-[CoSn] |
-1.45311 |
-1.45286 |
icsd-105191-10-[Al3Ti] |
-1.44294 |
-1.44273 |
icsd-420250-10-[LiPd2Tl] |
-1.44294 |
-1.44273 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.43429 |
-1.44123 |
icsd-189695-10-[CuHg2Ti] |
-1.43429 |
-1.44123 |
icsd-260285-10-[UCl3] |
-1.42493 |
-1.42519 |
icsd-104506-10-[Ni3Sn] |
-1.42492 |
-1.42518 |
icsd-643301-10-[Au3Cd] |
-1.40809 |
-1.40975 |
icsd-416747-10-[Al3Zr] |
-1.40805 |
-1.40978 |
icsd-640726-01-[CuSmP2] |
-1.40804 |
-1.40978 |
icsd-649037-10-[Ni3Ti] |
-1.40474 |
-1.40643 |
icsd-648748-01-[Pd4Se] |
-1.38863 |
-1.38743 |
icsd-69199-10-[U3Si] |
-1.38079 |
-1.38032 |
icsd-648572-10-[CuInPt2] |
-1.38074 |
-1.38031 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.38074 |
-1.38031 |
icsd-609153-10-[AlPt3] |
-1.38074 |
-1.38031 |
icsd-99787-01-[Fe3Pt] |
-1.38073 |
-1.38031 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.35698 |
-1.36046 |
icsd-424636-01-[MnGa4] |
-1.35521 |
-1.35492 |
icsd-108762-01-[Hg4Pt] |
-1.35521 |
-1.35492 |
icsd-639148-01-[NiHg4] |
-1.35521 |
-1.35492 |
icsd-42773-01-[IrGe4] |
-1.34814 |
-1.37517 |
icsd-107998-01-[MoNi4] |
-1.33007 |
-1.32888 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.31091 |
-1.31089 |
icsd-246555-01-[Co2Nd] |
-1.28229 |
-1.2825 |
icsd-150584-01-[Fe13Ge3] |
-1.26575 |
-1.27031 |
icsd-167735-01-[Ru2B3] |
-1.23619 |
-1.23651 |
icsd-105521-01-[Al5W] |
-1.18427 |
-1.18415 |
icsd-97006-01-[InMg2] |
-1.13582 |
-1.13622 |
icsd-58745-10-[Fe6Ge6Mg] |
-0.87179 |
-0.86743 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.797 |
7.724 |
7.724 |
7.724 |
90.0 |
90.0 |
90.0 |
DFT |
28.653 |
7.711 |
7.711 |
7.711 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-18.1 |
41.7 |
41.7 |
0.0 |
0.0 |
0.0 |
41.7 |
-18.1 |
41.7 |
0.0 |
0.0 |
0.0 |
41.7 |
41.7 |
-18.1 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.97 |
5.967 |
5.967 |
8.166 |
90.0 |
90.0 |
120.0 |
DFT |
38.921 |
6.058 |
6.058 |
7.347 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.8 |
17.9 |
4.8 |
0.0 |
0.0 |
0.0 |
17.9 |
20.8 |
4.8 |
0.0 |
0.0 |
0.0 |
4.8 |
4.8 |
8.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.143 |
3.207 |
3.207 |
5.473 |
90.0 |
90.0 |
90.0 |
DFT |
29.23 |
3.43 |
3.43 |
5.737 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.3 |
19.2 |
11.6 |
0.0 |
0.0 |
0.0 |
19.2 |
20.3 |
11.6 |
0.0 |
0.0 |
0.0 |
11.6 |
11.6 |
67.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
44.629 |
8.348 |
8.348 |
6.404 |
90.0 |
90.0 |
90.0 |
DFT |
45.18 |
8.426 |
8.426 |
6.364 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
11.4 |
5.2 |
-1.5 |
0.0 |
0.0 |
-7.6 |
5.2 |
14.6 |
-1.7 |
0.0 |
0.0 |
8.6 |
-1.5 |
-1.7 |
10.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
0.0 |
-7.6 |
8.6 |
0.0 |
0.0 |
0.0 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.586 |
4.585 |
4.585 |
8.977 |
90.0 |
90.0 |
90.0 |
DFT |
23.351 |
4.542 |
4.542 |
9.054 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.8 |
45.2 |
28.2 |
0.0 |
0.0 |
0.0 |
45.2 |
36.8 |
28.2 |
0.0 |
0.0 |
0.0 |
28.2 |
28.2 |
60.2 |
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 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.198 |
3.88 |
3.88 |
3.88 |
90.0 |
90.0 |
90.0 |
DFT |
31.24 |
3.968 |
3.968 |
3.968 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.9 |
13.2 |
13.2 |
0.0 |
0.0 |
0.0 |
13.2 |
41.9 |
13.2 |
0.0 |
0.0 |
0.0 |
13.2 |
13.2 |
41.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
42.778 |
5.552 |
5.552 |
5.552 |
90.0 |
90.0 |
90.0 |
DFT |
42.194 |
5.526 |
5.526 |
5.526 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
8.8 |
5.1 |
5.1 |
0.0 |
0.0 |
0.0 |
5.1 |
8.8 |
5.1 |
0.0 |
0.0 |
0.0 |
5.1 |
5.1 |
8.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
43.81 |
5.176 |
5.176 |
9.811 |
90.0 |
90.0 |
90.0 |
DFT |
41.769 |
5.017 |
5.017 |
9.955 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
5.9 |
12.4 |
8.5 |
0.0 |
0.0 |
0.0 |
12.4 |
5.9 |
8.5 |
0.0 |
0.0 |
0.0 |
8.5 |
8.5 |
19.3 |
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 |
1.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.521 |
4.127 |
4.127 |
27.732 |
90.0 |
90.0 |
90.0 |
DFT |
28.727 |
4.136 |
4.136 |
26.868 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
62.6 |
38.3 |
13.9 |
0.0 |
0.0 |
0.0 |
38.3 |
62.6 |
13.9 |
0.0 |
0.0 |
0.0 |
13.9 |
13.9 |
36.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.129 |
6.423 |
6.423 |
6.423 |
90.0 |
90.0 |
90.0 |
DFT |
32.667 |
6.393 |
6.393 |
6.393 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31693.8 |
-15822.2 |
-15823.2 |
0.0 |
0.4 |
0.0 |
-15822.2 |
31693.7 |
-15823.1 |
0.0 |
0.0 |
-0.4 |
-15823.2 |
-15823.1 |
31691.7 |
0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.3 |
-6.8 |
0.0 |
0.0 |
0.4 |
0.0 |
0.0 |
0.0 |
-6.8 |
0.0 |
0.0 |
-0.4 |
0.0 |
0.0 |
0.0 |
-7.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.294 |
8.713 |
8.713 |
5.308 |
90.0 |
90.0 |
90.0 |
DFT |
40.432 |
8.741 |
8.741 |
5.292 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.9 |
16.2 |
15.2 |
0.0 |
0.0 |
0.0 |
16.2 |
23.9 |
15.2 |
0.0 |
0.0 |
0.0 |
15.2 |
15.2 |
36.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
47.476 |
8.56 |
8.56 |
5.985 |
90.0 |
90.0 |
120.0 |
DFT |
42.758 |
8.001 |
8.001 |
6.17 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.8 |
8.5 |
9.7 |
0.0 |
0.0 |
0.0 |
8.5 |
13.8 |
9.7 |
0.0 |
0.0 |
0.0 |
9.7 |
9.7 |
17.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.687 |
4.212 |
17.039 |
7.947 |
90.0 |
90.0 |
90.0 |
DFT |
31.313 |
4.223 |
16.768 |
7.96 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.1 |
11.0 |
16.1 |
0.0 |
0.0 |
0.0 |
11.0 |
27.5 |
14.1 |
0.0 |
0.0 |
0.0 |
16.1 |
14.1 |
42.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.276 |
4.613 |
4.613 |
7.971 |
90.0 |
90.0 |
90.0 |
DFT |
28.514 |
4.663 |
4.663 |
7.87 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.4 |
17.0 |
17.9 |
0.0 |
0.0 |
0.0 |
17.0 |
37.4 |
17.9 |
0.0 |
0.0 |
0.0 |
17.9 |
17.9 |
77.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.965 |
7.179 |
7.179 |
5.012 |
90.0 |
90.0 |
120.0 |
DFT |
27.961 |
7.219 |
7.219 |
4.957 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.4 |
21.8 |
20.5 |
0.0 |
0.0 |
0.0 |
21.8 |
29.4 |
20.5 |
0.0 |
0.0 |
0.0 |
20.5 |
20.5 |
69.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
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 |
24.427 |
6.789 |
6.789 |
9.792 |
90.0 |
90.0 |
120.0 |
DFT |
24.651 |
6.769 |
6.769 |
9.939 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-35.0 |
52.8 |
14.3 |
0.0 |
0.0 |
-1.7 |
52.8 |
-30.7 |
13.3 |
0.0 |
0.0 |
0.0 |
14.3 |
13.3 |
11.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.9 |
0.0 |
-1.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-40.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
38.683 |
9.907 |
9.907 |
4.096 |
90.0 |
90.0 |
120.0 |
DFT |
36.461 |
10.236 |
10.236 |
3.617 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.2 |
10.3 |
10.3 |
0.0 |
0.0 |
0.0 |
10.3 |
25.2 |
10.3 |
0.0 |
0.0 |
0.0 |
10.3 |
10.3 |
21.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.578 |
8.331 |
8.331 |
3.685 |
90.0 |
90.0 |
90.0 |
DFT |
26.126 |
8.429 |
8.429 |
3.677 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
67.3 |
34.4 |
18.9 |
0.0 |
0.0 |
-0.2 |
34.4 |
67.3 |
18.9 |
0.0 |
0.0 |
0.2 |
18.9 |
18.9 |
72.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
-0.2 |
0.2 |
0.0 |
0.0 |
0.0 |
21.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
48.087 |
11.983 |
8.88 |
7.384 |
90.0 |
90.0 |
47.26 |
DFT |
38.19 |
6.716 |
6.716 |
11.731 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
560.4 |
4679.2 |
7725.5 |
-275.5 |
275.5 |
-3777.1 |
4679.2 |
2.3 |
-4674.2 |
-4676.9 |
4676.8 |
6.6 |
7725.5 |
-4674.2 |
-15969.5 |
-7995.8 |
7995.8 |
3786.9 |
-275.5 |
-4676.9 |
-7995.8 |
0.8 |
1.2 |
3782.2 |
275.5 |
4676.8 |
7995.8 |
1.2 |
1.7 |
-3782.2 |
-3777.1 |
6.6 |
3786.9 |
3782.2 |
-3782.2 |
-5.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.924 |
7.476 |
7.397 |
7.14 |
88.09 |
67.92 |
119.81 |
DFT |
34.841 |
7.024 |
7.024 |
7.34 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.2 |
26.3 |
21.0 |
5.0 |
-8.4 |
-2.8 |
26.3 |
56.4 |
24.4 |
-1.4 |
-4.5 |
-4.1 |
21.0 |
24.4 |
47.6 |
3.5 |
-3.8 |
-3.1 |
5.0 |
-1.4 |
3.5 |
6.4 |
-0.5 |
-1.5 |
-8.4 |
-4.5 |
-3.8 |
-0.5 |
5.0 |
3.2 |
-2.8 |
-4.1 |
-3.1 |
-1.5 |
3.2 |
12.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.927 |
7.261 |
7.261 |
7.261 |
90.0 |
90.0 |
90.0 |
DFT |
23.614 |
7.229 |
7.229 |
7.229 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.8 |
33.2 |
33.2 |
0.0 |
0.0 |
0.0 |
33.2 |
29.8 |
33.2 |
0.0 |
0.0 |
0.0 |
33.2 |
33.2 |
29.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-56.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-56.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-56.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.9 |
6.755 |
6.755 |
6.793 |
90.0 |
90.0 |
147.31 |
DFT |
25.866 |
5.285 |
5.285 |
6.416 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
41.3 |
21.8 |
29.9 |
0.0 |
0.0 |
0.2 |
21.8 |
42.1 |
26.5 |
0.0 |
0.0 |
0.0 |
29.9 |
26.5 |
40.9 |
0.0 |
0.0 |
-1.1 |
0.0 |
0.0 |
0.0 |
10.9 |
0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
8.4 |
0.0 |
0.2 |
0.0 |
-1.1 |
0.0 |
0.0 |
10.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.201 |
4.527 |
4.527 |
4.527 |
90.0 |
90.0 |
90.0 |
DFT |
23.202 |
4.528 |
4.528 |
4.528 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.1 |
33.3 |
33.3 |
0.0 |
0.0 |
0.0 |
33.3 |
70.1 |
33.3 |
0.0 |
0.0 |
0.0 |
33.3 |
33.3 |
70.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.143 |
3.207 |
4.535 |
10.946 |
90.0 |
90.0 |
135.0 |
DFT |
29.024 |
3.424 |
3.424 |
11.432 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.3 |
19.2 |
11.6 |
0.0 |
0.0 |
0.0 |
19.2 |
20.3 |
11.6 |
0.0 |
0.0 |
0.0 |
11.6 |
11.6 |
67.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
40.486 |
5.697 |
5.697 |
9.98 |
90.0 |
90.0 |
90.0 |
DFT |
40.482 |
5.718 |
5.718 |
9.905 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
8.8 |
12.4 |
5.0 |
0.0 |
0.0 |
0.0 |
12.4 |
8.8 |
5.0 |
0.0 |
0.0 |
0.0 |
5.0 |
5.0 |
10.3 |
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 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.967 |
10.452 |
10.452 |
2.835 |
90.0 |
90.0 |
90.0 |
DFT |
30.862 |
10.417 |
10.417 |
2.844 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-188012.1 |
188039.2 |
15.6 |
0.0 |
83069.6 |
0.0 |
188039.2 |
-187997.0 |
18.3 |
0.0 |
-10945.9 |
0.0 |
15.6 |
18.3 |
109.9 |
0.0 |
-136235.2 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
0.0 |
0.0 |
83069.6 |
-10945.9 |
-136235.2 |
0.0 |
-9.4 |
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 |
28.767 |
6.64 |
6.64 |
9.042 |
90.0 |
90.0 |
120.0 |
DFT |
29.018 |
6.663 |
6.663 |
9.056 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.4 |
12.2 |
8.0 |
0.0 |
0.0 |
0.0 |
12.2 |
33.4 |
8.0 |
0.0 |
0.0 |
0.0 |
8.0 |
8.0 |
87.3 |
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 |
10.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
43.399 |
7.534 |
7.534 |
9.78 |
107.67 |
72.33 |
131.75 |
DFT |
37.854 |
6.401 |
6.401 |
9.601 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
9.4 |
6.5 |
6.6 |
1.4 |
-0.6 |
1.3 |
6.5 |
17.6 |
5.0 |
-0.5 |
-1.5 |
3.2 |
6.6 |
5.0 |
20.8 |
1.5 |
-3.3 |
-1.1 |
1.4 |
-0.5 |
1.5 |
3.2 |
-0.3 |
0.8 |
-0.6 |
-1.5 |
-3.3 |
-0.3 |
3.7 |
0.7 |
1.3 |
3.2 |
-1.1 |
0.8 |
0.7 |
3.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
29.089 |
7.75 |
7.75 |
7.75 |
90.0 |
90.0 |
90.0 |
DFT |
29.141 |
7.754 |
7.754 |
7.754 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.2 |
20.5 |
20.5 |
0.0 |
0.0 |
0.0 |
20.5 |
29.2 |
20.5 |
0.0 |
0.0 |
0.0 |
20.5 |
20.5 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-31.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
43.946 |
8.035 |
8.035 |
12.575 |
90.0 |
90.0 |
120.0 |
DFT |
42.664 |
7.951 |
7.951 |
12.467 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-40914.1 |
-40920.1 |
-736.3 |
0.0 |
0.0 |
-20464.8 |
-40920.1 |
-40914.1 |
-736.3 |
0.0 |
0.0 |
-20464.9 |
-736.3 |
-736.3 |
11.8 |
0.0 |
0.0 |
-740.9 |
0.0 |
0.0 |
0.0 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
0.0 |
-20464.8 |
-20464.9 |
-740.9 |
0.0 |
0.0 |
3.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
41.953 |
5.637 |
5.637 |
21.121 |
90.0 |
90.0 |
90.0 |
DFT |
41.336 |
5.559 |
5.559 |
21.404 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
7.8 |
7.4 |
5.2 |
0.0 |
0.0 |
0.0 |
7.4 |
7.8 |
5.2 |
0.0 |
0.0 |
0.0 |
5.2 |
5.2 |
10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.3 |
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 |
28.143 |
3.207 |
3.207 |
5.473 |
90.0 |
90.0 |
90.0 |
DFT |
28.138 |
3.206 |
3.206 |
5.475 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.3 |
19.2 |
11.6 |
0.0 |
0.0 |
0.0 |
19.2 |
20.3 |
11.6 |
0.0 |
0.0 |
0.0 |
11.6 |
11.6 |
67.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
39.572 |
8.587 |
8.587 |
8.587 |
90.0 |
90.0 |
90.0 |
DFT |
40.38 |
8.645 |
8.645 |
8.645 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
8.0 |
12.2 |
12.2 |
0.0 |
0.0 |
0.0 |
12.2 |
8.0 |
12.2 |
0.0 |
0.0 |
0.0 |
12.2 |
12.2 |
8.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |