gtinv-764 (Li-Ca-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Li |
0.3333 |
-0.018 |
icsd-625334-10-[Laves(2H)-MgZn2] |
1.0 |
0.0 |
Ca |
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] |
-1.84741 |
-1.84724 |
icsd-107998-10-[MoNi4] |
-1.8372 |
-1.83808 |
icsd-105521-10-[Al5W] |
-1.80817 |
-1.80778 |
icsd-167735-10-[Ru2B3] |
-1.80608 |
-1.80581 |
icsd-30446-01-[Fe2B] |
-1.80099 |
-1.80262 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.80021 |
-1.79999 |
icsd-58607-10-[Au2Ti] |
-1.8002 |
-1.8 |
icsd-58471-01-[CuZr2] |
-1.80017 |
-1.79999 |
icsd-648748-10-[Pd4Se] |
-1.79851 |
-1.79932 |
icsd-150584-10-[Fe13Ge3] |
-1.79411 |
-1.79759 |
icsd-105726-01-[Pd5Ti3] |
-1.7873 |
-1.78774 |
icsd-611176-01-[Fe2P] |
-1.78462 |
-1.77835 |
icsd-42773-10-[IrGe4] |
-1.78127 |
-1.77852 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.78068 |
-1.78023 |
icsd-99787-10-[Fe3Pt] |
-1.78068 |
-1.78023 |
icsd-648572-01-[CuInPt2] |
-1.78068 |
-1.78023 |
icsd-69199-01-[U3Si] |
-1.78066 |
-1.78022 |
icsd-609153-01-[AlPt3] |
-1.78064 |
-1.78024 |
icsd-649037-01-[Ni3Ti] |
-1.78027 |
-1.77961 |
icsd-629380-10-[Al3Os2] |
-1.77967 |
-1.7798 |
icsd-260285-01-[UCl3] |
-1.77895 |
-1.7792 |
icsd-104506-01-[Ni3Sn] |
-1.77893 |
-1.77919 |
icsd-639227-10-[Si2U3] |
-1.77676 |
-1.77662 |
icsd-640726-10-[CuSmP2] |
-1.77497 |
-1.77497 |
icsd-416747-01-[Al3Zr] |
-1.77495 |
-1.77497 |
icsd-643301-01-[Au3Cd] |
-1.77493 |
-1.77496 |
icsd-105191-01-[Al3Ti] |
-1.7685 |
-1.76769 |
icsd-420250-01-[LiPd2Tl] |
-1.7685 |
-1.76769 |
icsd-629406-10-[Cu4Ti3] |
-1.76847 |
-1.77011 |
icsd-103995-01-[Ga3Ti2] |
-1.76533 |
-1.76594 |
icsd-161133-10-[Fe2Si(HT)] |
-1.76474 |
-1.76496 |
icsd-105948-01-[InNi2] |
-1.76474 |
-1.76496 |
icsd-155842-10-[Co5Fe11] |
-1.76228 |
-1.76596 |
icsd-189695-01-[CuHg2Ti] |
-1.7579 |
-1.75722 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.7579 |
-1.75722 |
icsd-639879-10-[In5In4] |
-1.75134 |
-1.75129 |
icsd-106325-01-[BiIn] |
-1.74904 |
-1.74889 |
icsd-42428-01-[Fe3Pt] |
-1.74897 |
-1.74878 |
icsd-102712-01-[CoU] |
-1.74896 |
-1.74878 |
icsd-650527-01-[CsCl] |
-1.74894 |
-1.74877 |
icsd-633467-01-[FeSe(tP2)] |
-1.74893 |
-1.74876 |
icsd-108707-01-[HgMn] |
-1.74893 |
-1.74876 |
icsd-59508-01-[AuCu] |
-1.74893 |
-1.74876 |
icsd-635208-10-[CoGa3] |
-1.73815 |
-1.73847 |
icsd-69557-10-[CdI2(hP9)] |
-1.73188 |
-1.73193 |
icsd-409859-10-[La2Sb] |
-1.72972 |
-1.73052 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.7293 |
-1.72895 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.72739 |
-1.72756 |
icsd-629406-01-[Cu4Ti3] |
-1.72674 |
-1.72669 |
icsd-246555-01-[Co2Nd] |
-1.72562 |
-1.72533 |
icsd-16504-01-[CrSi2] |
-1.72001 |
-1.71918 |
icsd-629380-01-[Al3Os2] |
-1.71491 |
-1.71488 |
icsd-639879-01-[In5In4] |
-1.7141 |
-1.71428 |
icsd-59586-01-[Pd5Th3] |
-1.71355 |
-1.71291 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.71226 |
-1.71617 |
icsd-103995-10-[Ga3Ti2] |
-1.70932 |
-1.70934 |
icsd-105726-10-[Pd5Ti3] |
-1.70773 |
-1.70762 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.69916 |
-1.69895 |
icsd-58607-01-[Au2Ti] |
-1.69684 |
-1.69695 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.69684 |
-1.69694 |
icsd-58471-10-[CuZr2] |
-1.69684 |
-1.69693 |
icsd-105636-01-[PbU] |
-1.69364 |
-1.69388 |
icsd-611457-01-[NbAs] |
-1.69331 |
-1.69383 |
icsd-618295-01-[MoC1-x] |
-1.68858 |
-1.68814 |
icsd-635642-01-[Hg5Mn2] |
-1.68706 |
-1.68995 |
icsd-16606-10-[Nb3Te4] |
-1.68645 |
-1.68738 |
icsd-409859-01-[La2Sb] |
-1.68178 |
-1.68171 |
icsd-59586-10-[Pd5Th3] |
-1.68131 |
-1.68116 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.67936 |
-1.67905 |
icsd-16606-01-[Nb3Te4] |
-1.67831 |
-1.67699 |
icsd-659829-01-[Al2Li3] |
-1.6775 |
-1.67714 |
icsd-239-10-[Cu3Se2] |
-1.67679 |
-1.67689 |
icsd-185626-10-[Al3Ni2] |
-1.67303 |
-1.67057 |
icsd-659829-10-[Al2Li3] |
-1.66711 |
-1.66385 |
icsd-659856-01-[LiPt] |
-1.65585 |
-1.65553 |
icsd-644708-01-[WC] |
-1.65584 |
-1.65553 |
icsd-100654-01-[BiSe] |
-1.65402 |
-1.65368 |
icsd-155842-01-[Co5Fe11] |
-1.6527 |
-1.64998 |
icsd-16504-10-[CrSi2] |
-1.65074 |
-1.64989 |
icsd-260285-10-[UCl3] |
-1.65063 |
-1.65046 |
icsd-104506-10-[Ni3Sn] |
-1.65058 |
-1.65046 |
icsd-55492-01-[BaPt] |
-1.65056 |
-1.65052 |
icsd-168897-01-[LaI] |
-1.64991 |
-1.64975 |
icsd-626692-01-[Nickeline-NiAs] |
-1.64991 |
-1.64975 |
icsd-107998-01-[MoNi4] |
-1.64932 |
-1.64953 |
icsd-5258-01-[FeSi2] |
-1.64789 |
-1.64726 |
icsd-618702-01-[ScTe] |
-1.64709 |
-1.64697 |
icsd-611618-01-[TiAs] |
-1.64706 |
-1.64697 |
icsd-161133-01-[Fe2Si(HT)] |
-1.64475 |
-1.64476 |
icsd-105948-10-[InNi2] |
-1.64474 |
-1.64476 |
icsd-639037-01-[HgIn] |
-1.64432 |
-1.6443 |
icsd-659806-01-[GeTe(subcell)] |
-1.64432 |
-1.6443 |
icsd-52294-01-[GeTe(supercell)] |
-1.64432 |
-1.6443 |
icsd-420250-10-[LiPd2Tl] |
-1.63746 |
-1.63732 |
icsd-105191-10-[Al3Ti] |
-1.63744 |
-1.63732 |
icsd-649037-10-[Ni3Ti] |
-1.63658 |
-1.63937 |
icsd-239-01-[Cu3Se2] |
-1.63524 |
-1.63513 |
icsd-189695-10-[CuHg2Ti] |
-1.63353 |
-1.63432 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.63353 |
-1.63432 |
icsd-150584-01-[Fe13Ge3] |
-1.63339 |
-1.63343 |
icsd-648748-01-[Pd4Se] |
-1.63232 |
-1.63195 |
icsd-643301-10-[Au3Cd] |
-1.63221 |
-1.63604 |
icsd-640726-01-[CuSmP2] |
-1.6322 |
-1.63605 |
icsd-416747-10-[Al3Zr] |
-1.6322 |
-1.63605 |
icsd-106786-10-[Hg2Pt] |
-1.62845 |
-1.62848 |
icsd-30446-10-[Fe2B] |
-1.62734 |
-1.62738 |
icsd-240119-01-[AlLi] |
-1.6262 |
-1.62612 |
icsd-103775-01-[NaTl] |
-1.62612 |
-1.62598 |
icsd-69199-10-[U3Si] |
-1.62455 |
-1.62425 |
icsd-609153-10-[AlPt3] |
-1.62448 |
-1.62412 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.62445 |
-1.62408 |
icsd-648572-10-[CuInPt2] |
-1.62445 |
-1.62408 |
icsd-99787-01-[Fe3Pt] |
-1.62433 |
-1.62408 |
icsd-161109-01-[CoSn] |
-1.61648 |
-1.6164 |
icsd-105521-01-[Al5W] |
-1.61134 |
-1.61142 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.60349 |
-1.60585 |
icsd-611176-10-[Fe2P] |
-1.59878 |
-1.60257 |
icsd-69557-01-[CdI2(hP9)] |
-1.59877 |
-1.59899 |
icsd-169457-10-[ZrH2] |
-1.59633 |
-1.59648 |
icsd-248490-10-[Pt2Si] |
-1.59632 |
-1.59646 |
icsd-638227-10-[Fluorite-CaF2] |
-1.59627 |
-1.59641 |
icsd-42773-01-[IrGe4] |
-1.59263 |
-1.5909 |
icsd-106786-01-[Hg2Pt] |
-1.5924 |
-1.59231 |
icsd-639227-01-[Si2U3] |
-1.58009 |
-1.58014 |
icsd-97006-01-[InMg2] |
-1.57495 |
-1.57504 |
icsd-167735-01-[Ru2B3] |
-1.57466 |
-1.57454 |
icsd-108762-10-[Hg4Pt] |
-1.56353 |
-1.56335 |
icsd-639148-10-[NiHg4] |
-1.56353 |
-1.56335 |
icsd-424636-10-[MnGa4] |
-1.56353 |
-1.56335 |
icsd-181788-01-[NaCl] |
-1.54263 |
-1.5427 |
icsd-42472-01-[CoO] |
-1.54262 |
-1.54272 |
icsd-635642-10-[Hg5Mn2] |
-1.54005 |
-1.54004 |
icsd-5258-10-[FeSi2] |
-1.52914 |
-1.52916 |
icsd-262070-01-[AlLi(hP8)] |
-1.52311 |
-1.52312 |
icsd-655706-10-[Cu2Te(HT)] |
-1.51107 |
-1.51113 |
icsd-246555-10-[Co2Nd] |
-1.49106 |
-1.49097 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.49012 |
-1.49033 |
icsd-73839-01-[Ni3S2] |
-1.47365 |
-1.47392 |
icsd-185626-01-[Al3Ni2] |
-1.47298 |
-1.47338 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.46968 |
-1.46961 |
icsd-655706-01-[Cu2Te(HT)] |
-1.46193 |
-1.46197 |
icsd-635208-01-[CoGa3] |
-1.38506 |
-1.38523 |
icsd-73839-10-[Ni3S2] |
-1.38029 |
-1.38013 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.30323 |
-1.30392 |
icsd-169457-01-[ZrH2] |
-1.28125 |
-1.28129 |
icsd-248490-01-[Pt2Si] |
-1.28106 |
-1.2811 |
icsd-638227-01-[Fluorite-CaF2] |
-1.28106 |
-1.2812 |
icsd-108762-01-[Hg4Pt] |
-1.11114 |
-1.1109 |
icsd-424636-01-[MnGa4] |
-1.11114 |
-1.1109 |
icsd-639148-01-[NiHg4] |
-1.11114 |
-1.11089 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.67 |
7.972 |
7.972 |
7.972 |
90.0 |
90.0 |
90.0 |
DFT |
31.234 |
7.936 |
7.936 |
7.936 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.5 |
11.0 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
24.5 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
11.0 |
24.5 |
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 |
12.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.047 |
6.406 |
6.406 |
6.354 |
90.0 |
90.0 |
139.81 |
DFT |
28.413 |
5.509 |
5.509 |
6.487 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
31.7 |
14.2 |
8.7 |
0.0 |
0.0 |
2.8 |
14.2 |
25.1 |
12.7 |
0.0 |
0.0 |
-5.6 |
8.7 |
12.7 |
27.8 |
0.0 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
10.2 |
1.8 |
0.0 |
0.0 |
0.0 |
0.0 |
1.8 |
5.9 |
0.0 |
2.8 |
-5.6 |
1.7 |
0.0 |
0.0 |
8.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.608 |
3.781 |
3.781 |
5.428 |
90.0 |
90.0 |
120.0 |
DFT |
33.515 |
3.787 |
3.787 |
5.396 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.9 |
14.8 |
8.9 |
0.0 |
0.0 |
0.0 |
14.8 |
20.9 |
8.9 |
0.0 |
0.0 |
0.0 |
8.9 |
8.9 |
21.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.88 |
8.309 |
8.309 |
3.603 |
90.0 |
90.0 |
90.0 |
DFT |
24.638 |
8.168 |
8.168 |
3.693 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
23.7 |
9.6 |
12.0 |
0.0 |
0.0 |
2.4 |
9.6 |
23.7 |
12.0 |
0.0 |
0.0 |
-2.4 |
12.0 |
12.0 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.1 |
0.0 |
2.4 |
-2.4 |
0.0 |
0.0 |
0.0 |
7.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.926 |
5.241 |
5.241 |
11.047 |
90.0 |
90.0 |
90.0 |
DFT |
37.636 |
5.246 |
5.246 |
10.94 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.4 |
21.6 |
14.0 |
0.0 |
0.0 |
0.0 |
21.6 |
13.4 |
14.0 |
0.0 |
0.0 |
0.0 |
14.0 |
14.0 |
25.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.67 |
3.986 |
3.986 |
3.986 |
90.0 |
90.0 |
90.0 |
DFT |
31.212 |
3.967 |
3.967 |
3.967 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.5 |
11.0 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
24.5 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
11.0 |
24.5 |
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 |
12.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.725 |
4.746 |
4.746 |
4.746 |
90.0 |
90.0 |
90.0 |
DFT |
27.061 |
4.766 |
4.766 |
4.766 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.7 |
13.4 |
13.4 |
0.0 |
0.0 |
0.0 |
13.4 |
16.7 |
13.4 |
0.0 |
0.0 |
0.0 |
13.4 |
13.4 |
16.7 |
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 |
12.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.423 |
4.505 |
4.505 |
8.402 |
90.0 |
90.0 |
90.0 |
DFT |
28.077 |
4.526 |
4.526 |
8.223 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.0 |
17.9 |
10.1 |
0.0 |
0.0 |
0.0 |
17.9 |
18.0 |
10.1 |
0.0 |
0.0 |
0.0 |
10.1 |
10.1 |
15.3 |
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 |
18.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.67 |
5.282 |
5.282 |
21.601 |
90.0 |
90.0 |
90.0 |
DFT |
37.493 |
5.254 |
5.254 |
21.733 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.9 |
17.0 |
14.1 |
0.0 |
0.0 |
0.0 |
17.0 |
16.9 |
14.1 |
0.0 |
0.0 |
0.0 |
14.1 |
14.1 |
20.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.193 |
6.362 |
6.362 |
6.362 |
90.0 |
90.0 |
90.0 |
DFT |
31.839 |
6.339 |
6.339 |
6.339 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.8 |
13.7 |
13.7 |
0.0 |
0.0 |
0.0 |
13.7 |
24.8 |
13.7 |
0.0 |
0.0 |
0.0 |
13.7 |
13.7 |
24.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
30.118 |
7.433 |
10.62 |
3.815 |
90.0 |
90.0 |
90.0 |
DFT |
31.385 |
9.037 |
9.037 |
3.843 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.9 |
9.6 |
9.2 |
0.0 |
0.0 |
0.0 |
9.6 |
23.0 |
15.8 |
0.0 |
0.0 |
0.0 |
9.2 |
15.8 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
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 |
26.157 |
7.06 |
6.495 |
5.139 |
90.0 |
90.0 |
117.39 |
DFT |
26.204 |
6.787 |
6.787 |
5.254 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.9 |
11.0 |
11.2 |
0.0 |
0.0 |
-0.7 |
11.0 |
21.4 |
8.7 |
0.0 |
0.0 |
-1.8 |
11.2 |
8.7 |
23.0 |
0.0 |
0.0 |
1.7 |
0.0 |
0.0 |
0.0 |
6.1 |
0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
7.2 |
0.0 |
-0.7 |
-1.8 |
1.7 |
0.0 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.529 |
4.162 |
16.314 |
9.419 |
90.0 |
90.0 |
90.0 |
DFT |
36.0 |
4.107 |
16.574 |
9.519 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.8 |
15.9 |
15.9 |
0.0 |
0.0 |
0.0 |
15.9 |
26.0 |
11.5 |
0.0 |
0.0 |
0.0 |
15.9 |
11.5 |
26.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.3 |
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 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.091 |
4.93 |
4.93 |
8.908 |
90.0 |
90.0 |
90.0 |
DFT |
36.159 |
4.933 |
4.933 |
8.916 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.3 |
20.5 |
10.1 |
0.0 |
0.0 |
0.0 |
20.5 |
17.3 |
10.1 |
0.0 |
0.0 |
0.0 |
10.1 |
10.1 |
32.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.811 |
7.579 |
7.579 |
5.92 |
90.0 |
90.0 |
120.0 |
DFT |
37.366 |
7.506 |
7.506 |
6.127 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.8 |
20.4 |
11.2 |
0.0 |
0.0 |
0.0 |
20.4 |
21.8 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
11.2 |
25.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.336 |
7.514 |
7.514 |
12.218 |
90.0 |
90.0 |
120.0 |
DFT |
37.531 |
7.517 |
7.517 |
12.273 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.3 |
16.2 |
5.6 |
0.0 |
0.0 |
0.0 |
16.2 |
25.3 |
5.6 |
0.0 |
0.0 |
0.0 |
5.6 |
5.6 |
34.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.248 |
8.166 |
8.166 |
3.814 |
90.0 |
90.0 |
88.63 |
DFT |
28.091 |
9.075 |
9.075 |
3.544 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.4 |
7.7 |
11.3 |
0.0 |
0.0 |
1.5 |
7.7 |
25.3 |
11.4 |
0.0 |
0.0 |
1.5 |
11.3 |
11.4 |
18.3 |
0.0 |
0.0 |
-3.0 |
0.0 |
0.0 |
0.0 |
6.3 |
-5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.4 |
6.0 |
0.0 |
1.5 |
1.5 |
-3.0 |
0.0 |
0.0 |
8.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.79 |
9.668 |
9.668 |
4.043 |
90.0 |
90.0 |
90.0 |
DFT |
38.015 |
9.747 |
9.747 |
4.002 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.9 |
9.7 |
12.4 |
0.0 |
0.0 |
6.8 |
9.7 |
29.9 |
12.4 |
0.0 |
0.0 |
-6.8 |
12.4 |
12.4 |
26.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
0.0 |
6.8 |
-6.8 |
0.0 |
0.0 |
0.0 |
7.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.793 |
6.155 |
6.155 |
10.166 |
90.0 |
90.0 |
120.0 |
DFT |
27.585 |
6.166 |
6.166 |
10.055 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
32.3 |
13.9 |
11.7 |
0.0 |
0.0 |
0.0 |
13.9 |
32.3 |
11.7 |
0.0 |
0.0 |
0.0 |
11.7 |
11.7 |
31.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.15 |
6.398 |
6.398 |
9.177 |
90.0 |
90.0 |
120.0 |
DFT |
36.111 |
6.387 |
6.387 |
9.198 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.7 |
17.1 |
5.3 |
0.0 |
0.0 |
0.0 |
17.1 |
26.7 |
5.3 |
0.0 |
0.0 |
0.0 |
5.3 |
5.3 |
38.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.46 |
8.431 |
8.431 |
8.431 |
90.0 |
90.0 |
90.0 |
DFT |
37.532 |
8.437 |
8.437 |
8.437 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
20.5 |
17.2 |
17.2 |
0.0 |
0.0 |
0.0 |
17.2 |
20.5 |
17.2 |
0.0 |
0.0 |
0.0 |
17.2 |
17.2 |
20.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.387 |
5.822 |
5.822 |
7.233 |
90.0 |
90.0 |
120.0 |
DFT |
35.532 |
5.839 |
5.839 |
7.22 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.0 |
16.5 |
7.8 |
0.0 |
0.0 |
0.0 |
16.5 |
26.0 |
7.8 |
0.0 |
0.0 |
0.0 |
7.8 |
7.8 |
35.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.44 |
5.31 |
5.31 |
5.31 |
90.0 |
90.0 |
90.0 |
DFT |
37.353 |
5.306 |
5.306 |
5.306 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
19.1 |
14.0 |
14.0 |
0.0 |
0.0 |
0.0 |
14.0 |
19.1 |
14.0 |
0.0 |
0.0 |
0.0 |
14.0 |
14.0 |
19.1 |
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 |
14.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.562 |
3.77 |
3.77 |
10.905 |
90.0 |
90.0 |
120.0 |
DFT |
33.838 |
3.787 |
3.787 |
10.897 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.2 |
15.1 |
7.8 |
0.0 |
0.0 |
0.0 |
15.1 |
17.2 |
7.8 |
0.0 |
0.0 |
0.0 |
7.8 |
7.8 |
19.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.212 |
4.708 |
4.708 |
9.461 |
90.0 |
90.0 |
90.0 |
DFT |
26.252 |
4.61 |
4.61 |
9.88 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.2 |
16.6 |
12.7 |
0.0 |
0.0 |
0.0 |
16.6 |
15.2 |
12.7 |
0.0 |
0.0 |
0.0 |
12.7 |
12.7 |
20.0 |
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 |
12.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
34.084 |
9.029 |
9.029 |
4.181 |
90.0 |
90.0 |
90.0 |
DFT |
33.672 |
8.969 |
8.969 |
4.185 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.0 |
11.1 |
13.6 |
0.0 |
0.0 |
0.0 |
11.1 |
27.0 |
13.6 |
0.0 |
0.0 |
0.0 |
13.6 |
13.6 |
21.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.459 |
6.552 |
6.552 |
11.767 |
90.0 |
90.0 |
120.0 |
DFT |
42.546 |
7.171 |
7.171 |
11.464 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.5 |
15.8 |
7.5 |
0.0 |
0.0 |
0.0 |
15.8 |
21.5 |
7.5 |
0.0 |
0.0 |
0.0 |
7.5 |
7.5 |
27.8 |
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 |
2.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.585 |
5.894 |
5.894 |
8.55 |
90.0 |
90.0 |
120.0 |
DFT |
28.245 |
5.878 |
5.878 |
8.495 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
22.8 |
13.3 |
4.5 |
0.0 |
0.0 |
0.0 |
13.3 |
22.8 |
4.5 |
0.0 |
0.0 |
0.0 |
4.5 |
4.5 |
35.1 |
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 |
-1.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.688 |
8.057 |
8.057 |
8.057 |
90.0 |
90.0 |
90.0 |
DFT |
32.314 |
8.026 |
8.026 |
8.026 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
12.4 |
15.4 |
15.4 |
0.0 |
0.0 |
0.0 |
15.4 |
12.4 |
15.4 |
0.0 |
0.0 |
0.0 |
15.4 |
15.4 |
12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.183 |
6.725 |
6.725 |
10.695 |
90.0 |
90.0 |
120.0 |
DFT |
26.589 |
6.818 |
6.818 |
10.568 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
21.7 |
13.7 |
7.5 |
0.0 |
0.0 |
0.0 |
13.7 |
21.7 |
7.5 |
0.0 |
0.0 |
0.0 |
7.5 |
7.5 |
29.3 |
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 |
4.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.476 |
4.735 |
4.735 |
18.894 |
90.0 |
90.0 |
90.0 |
DFT |
26.451 |
4.82 |
4.82 |
18.219 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.6 |
14.7 |
13.1 |
0.0 |
0.0 |
0.0 |
14.7 |
16.6 |
13.1 |
0.0 |
0.0 |
0.0 |
13.1 |
13.1 |
18.3 |
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 |
12.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.67 |
3.986 |
3.986 |
3.986 |
90.0 |
90.0 |
90.0 |
DFT |
31.219 |
3.961 |
3.961 |
3.98 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
24.5 |
11.0 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
24.5 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
11.0 |
24.5 |
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 |
12.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.91 |
7.456 |
7.456 |
7.456 |
90.0 |
90.0 |
90.0 |
DFT |
26.282 |
7.492 |
7.492 |
7.492 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
13.8 |
13.4 |
13.4 |
0.0 |
0.0 |
0.0 |
13.4 |
13.8 |
13.4 |
0.0 |
0.0 |
0.0 |
13.4 |
13.4 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.1 |