gtinv-608 (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 |
-0.0178 |
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] |
-1.84756 |
-1.84724 |
icsd-107998-10-[MoNi4] |
-1.83777 |
-1.83808 |
icsd-105521-10-[Al5W] |
-1.80794 |
-1.80778 |
icsd-167735-10-[Ru2B3] |
-1.80579 |
-1.80581 |
icsd-30446-01-[Fe2B] |
-1.80222 |
-1.80262 |
icsd-652553-10-[AlCr2-MoSi2] |
-1.79991 |
-1.79999 |
icsd-58607-10-[Au2Ti] |
-1.79988 |
-1.8 |
icsd-58471-01-[CuZr2] |
-1.79987 |
-1.79999 |
icsd-648748-10-[Pd4Se] |
-1.79921 |
-1.79932 |
icsd-150584-10-[Fe13Ge3] |
-1.79693 |
-1.79759 |
icsd-105726-01-[Pd5Ti3] |
-1.78717 |
-1.78774 |
icsd-611176-01-[Fe2P] |
-1.78307 |
-1.77835 |
icsd-649037-01-[Ni3Ti] |
-1.78085 |
-1.77961 |
icsd-609153-01-[AlPt3] |
-1.78049 |
-1.78024 |
icsd-181127-10-[Auricupride-AuCu3] |
-1.78044 |
-1.78023 |
icsd-99787-10-[Fe3Pt] |
-1.78044 |
-1.78023 |
icsd-648572-01-[CuInPt2] |
-1.78044 |
-1.78023 |
icsd-69199-01-[U3Si] |
-1.7804 |
-1.78022 |
icsd-629380-10-[Al3Os2] |
-1.78009 |
-1.7798 |
icsd-260285-01-[UCl3] |
-1.77925 |
-1.7792 |
icsd-104506-01-[Ni3Sn] |
-1.77923 |
-1.77919 |
icsd-42773-10-[IrGe4] |
-1.77842 |
-1.77852 |
icsd-639227-10-[Si2U3] |
-1.77651 |
-1.77662 |
icsd-640726-10-[CuSmP2] |
-1.77484 |
-1.77497 |
icsd-416747-01-[Al3Zr] |
-1.77483 |
-1.77497 |
icsd-643301-01-[Au3Cd] |
-1.77482 |
-1.77496 |
icsd-629406-10-[Cu4Ti3] |
-1.7711 |
-1.77011 |
icsd-420250-01-[LiPd2Tl] |
-1.76827 |
-1.76769 |
icsd-105191-01-[Al3Ti] |
-1.76827 |
-1.76769 |
icsd-103995-01-[Ga3Ti2] |
-1.7655 |
-1.76594 |
icsd-155842-10-[Co5Fe11] |
-1.76541 |
-1.76596 |
icsd-161133-10-[Fe2Si(HT)] |
-1.76536 |
-1.76496 |
icsd-105948-01-[InNi2] |
-1.76536 |
-1.76496 |
icsd-189695-01-[CuHg2Ti] |
-1.75999 |
-1.75722 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-1.75998 |
-1.75722 |
icsd-639879-10-[In5In4] |
-1.75136 |
-1.75129 |
icsd-106325-01-[BiIn] |
-1.7489 |
-1.74889 |
icsd-650527-01-[CsCl] |
-1.74887 |
-1.74877 |
icsd-42428-01-[Fe3Pt] |
-1.74887 |
-1.74878 |
icsd-102712-01-[CoU] |
-1.74887 |
-1.74878 |
icsd-633467-01-[FeSe(tP2)] |
-1.74886 |
-1.74876 |
icsd-108707-01-[HgMn] |
-1.74886 |
-1.74876 |
icsd-59508-01-[AuCu] |
-1.74886 |
-1.74876 |
icsd-635208-10-[CoGa3] |
-1.73692 |
-1.73847 |
icsd-69557-10-[CdI2(hP9)] |
-1.73212 |
-1.73193 |
icsd-409859-10-[La2Sb] |
-1.73 |
-1.73052 |
icsd-610464-10-[PbClF/Cu2Sb] |
-1.72916 |
-1.72895 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.7274 |
-1.72756 |
icsd-629406-01-[Cu4Ti3] |
-1.72629 |
-1.72669 |
icsd-246555-01-[Co2Nd] |
-1.72548 |
-1.72533 |
icsd-16504-01-[CrSi2] |
-1.71942 |
-1.71918 |
icsd-58745-01-[Fe6Ge6Mg] |
-1.71515 |
-1.71617 |
icsd-629380-01-[Al3Os2] |
-1.71486 |
-1.71488 |
icsd-639879-01-[In5In4] |
-1.71417 |
-1.71428 |
icsd-59586-01-[Pd5Th3] |
-1.71366 |
-1.71291 |
icsd-103995-10-[Ga3Ti2] |
-1.70946 |
-1.70934 |
icsd-105726-10-[Pd5Ti3] |
-1.70776 |
-1.70762 |
icsd-635060-01-[Fersilicite-FeSi] |
-1.69899 |
-1.69895 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.69692 |
-1.69694 |
icsd-58607-01-[Au2Ti] |
-1.69692 |
-1.69695 |
icsd-58471-10-[CuZr2] |
-1.69692 |
-1.69693 |
icsd-105636-01-[PbU] |
-1.69406 |
-1.69388 |
icsd-611457-01-[NbAs] |
-1.69395 |
-1.69383 |
icsd-635642-01-[Hg5Mn2] |
-1.69131 |
-1.68995 |
icsd-618295-01-[MoC1-x] |
-1.68791 |
-1.68814 |
icsd-16606-10-[Nb3Te4] |
-1.68746 |
-1.68738 |
icsd-409859-01-[La2Sb] |
-1.68174 |
-1.68171 |
icsd-59586-10-[Pd5Th3] |
-1.68144 |
-1.68116 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.67897 |
-1.67905 |
icsd-659829-01-[Al2Li3] |
-1.67782 |
-1.67714 |
icsd-239-10-[Cu3Se2] |
-1.67692 |
-1.67689 |
icsd-16606-01-[Nb3Te4] |
-1.67649 |
-1.67699 |
icsd-185626-10-[Al3Ni2] |
-1.67085 |
-1.67057 |
icsd-659829-10-[Al2Li3] |
-1.66519 |
-1.66385 |
icsd-659856-01-[LiPt] |
-1.65583 |
-1.65553 |
icsd-644708-01-[WC] |
-1.65582 |
-1.65553 |
icsd-100654-01-[BiSe] |
-1.65379 |
-1.65368 |
icsd-155842-01-[Co5Fe11] |
-1.65152 |
-1.64998 |
icsd-16504-10-[CrSi2] |
-1.65083 |
-1.64989 |
icsd-260285-10-[UCl3] |
-1.65054 |
-1.65046 |
icsd-104506-10-[Ni3Sn] |
-1.6505 |
-1.65046 |
icsd-55492-01-[BaPt] |
-1.65045 |
-1.65052 |
icsd-168897-01-[LaI] |
-1.64993 |
-1.64975 |
icsd-626692-01-[Nickeline-NiAs] |
-1.64993 |
-1.64975 |
icsd-107998-01-[MoNi4] |
-1.64957 |
-1.64953 |
icsd-5258-01-[FeSi2] |
-1.64769 |
-1.64726 |
icsd-618702-01-[ScTe] |
-1.64703 |
-1.64697 |
icsd-611618-01-[TiAs] |
-1.64696 |
-1.64697 |
icsd-105948-10-[InNi2] |
-1.64483 |
-1.64476 |
icsd-161133-01-[Fe2Si(HT)] |
-1.64481 |
-1.64476 |
icsd-659806-01-[GeTe(subcell)] |
-1.64438 |
-1.6443 |
icsd-639037-01-[HgIn] |
-1.64438 |
-1.6443 |
icsd-52294-01-[GeTe(supercell)] |
-1.64438 |
-1.6443 |
icsd-649037-10-[Ni3Ti] |
-1.63911 |
-1.63937 |
icsd-420250-10-[LiPd2Tl] |
-1.63744 |
-1.63732 |
icsd-105191-10-[Al3Ti] |
-1.63743 |
-1.63732 |
icsd-416747-10-[Al3Zr] |
-1.6355 |
-1.63605 |
icsd-640726-01-[CuSmP2] |
-1.6355 |
-1.63605 |
icsd-643301-10-[Au3Cd] |
-1.63549 |
-1.63604 |
icsd-239-01-[Cu3Se2] |
-1.63503 |
-1.63513 |
icsd-150584-01-[Fe13Ge3] |
-1.63423 |
-1.63343 |
icsd-189695-10-[CuHg2Ti] |
-1.63412 |
-1.63432 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.63412 |
-1.63432 |
icsd-648748-01-[Pd4Se] |
-1.63216 |
-1.63195 |
icsd-106786-10-[Hg2Pt] |
-1.62818 |
-1.62848 |
icsd-30446-10-[Fe2B] |
-1.62726 |
-1.62738 |
icsd-240119-01-[AlLi] |
-1.62609 |
-1.62612 |
icsd-103775-01-[NaTl] |
-1.62601 |
-1.62598 |
icsd-69199-10-[U3Si] |
-1.62429 |
-1.62425 |
icsd-609153-10-[AlPt3] |
-1.62423 |
-1.62412 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.62422 |
-1.62408 |
icsd-648572-10-[CuInPt2] |
-1.62422 |
-1.62408 |
icsd-99787-01-[Fe3Pt] |
-1.62418 |
-1.62408 |
icsd-161109-01-[CoSn] |
-1.61672 |
-1.6164 |
icsd-105521-01-[Al5W] |
-1.61121 |
-1.61142 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.60662 |
-1.60585 |
icsd-611176-10-[Fe2P] |
-1.60103 |
-1.60257 |
icsd-69557-01-[CdI2(hP9)] |
-1.59882 |
-1.59899 |
icsd-638227-10-[Fluorite-CaF2] |
-1.59641 |
-1.59641 |
icsd-248490-10-[Pt2Si] |
-1.5964 |
-1.59646 |
icsd-169457-10-[ZrH2] |
-1.59628 |
-1.59648 |
icsd-106786-01-[Hg2Pt] |
-1.59234 |
-1.59231 |
icsd-42773-01-[IrGe4] |
-1.59127 |
-1.5909 |
icsd-639227-01-[Si2U3] |
-1.58031 |
-1.58014 |
icsd-97006-01-[InMg2] |
-1.57494 |
-1.57504 |
icsd-167735-01-[Ru2B3] |
-1.57477 |
-1.57454 |
icsd-424636-10-[MnGa4] |
-1.56308 |
-1.56335 |
icsd-639148-10-[NiHg4] |
-1.56308 |
-1.56335 |
icsd-108762-10-[Hg4Pt] |
-1.56308 |
-1.56335 |
icsd-181788-01-[NaCl] |
-1.54302 |
-1.5427 |
icsd-42472-01-[CoO] |
-1.54301 |
-1.54272 |
icsd-635642-10-[Hg5Mn2] |
-1.54032 |
-1.54004 |
icsd-5258-10-[FeSi2] |
-1.52914 |
-1.52916 |
icsd-262070-01-[AlLi(hP8)] |
-1.52317 |
-1.52312 |
icsd-655706-10-[Cu2Te(HT)] |
-1.51111 |
-1.51113 |
icsd-246555-10-[Co2Nd] |
-1.4907 |
-1.49097 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-1.49015 |
-1.49033 |
icsd-73839-01-[Ni3S2] |
-1.47383 |
-1.47392 |
icsd-185626-01-[Al3Ni2] |
-1.47313 |
-1.47338 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.46954 |
-1.46961 |
icsd-655706-01-[Cu2Te(HT)] |
-1.46204 |
-1.46197 |
icsd-635208-01-[CoGa3] |
-1.38496 |
-1.38523 |
icsd-73839-10-[Ni3S2] |
-1.38042 |
-1.38013 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-1.30334 |
-1.30392 |
icsd-169457-01-[ZrH2] |
-1.28148 |
-1.28129 |
icsd-248490-01-[Pt2Si] |
-1.28132 |
-1.2811 |
icsd-638227-01-[Fluorite-CaF2] |
-1.2813 |
-1.2812 |
icsd-108762-01-[Hg4Pt] |
-1.11096 |
-1.1109 |
icsd-424636-01-[MnGa4] |
-1.11096 |
-1.1109 |
icsd-639148-01-[NiHg4] |
-1.11096 |
-1.11089 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.415 |
7.951 |
7.951 |
7.951 |
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 |
---|---|---|---|---|---|
24.2 |
11.2 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
24.2 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
11.2 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.87 |
6.465 |
6.465 |
6.377 |
90.0 |
90.0 |
141.14 |
DFT |
28.413 |
5.509 |
5.509 |
6.487 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
28.9 |
11.3 |
8.5 |
0.0 |
0.0 |
3.2 |
11.3 |
24.1 |
12.5 |
0.0 |
0.0 |
-5.1 |
8.5 |
12.5 |
29.9 |
0.0 |
0.0 |
1.6 |
0.0 |
0.0 |
0.0 |
11.4 |
1.6 |
0.0 |
0.0 |
0.0 |
0.0 |
1.6 |
7.4 |
0.0 |
3.2 |
-5.1 |
1.6 |
0.0 |
0.0 |
9.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.6 |
3.783 |
3.783 |
5.423 |
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 |
---|---|---|---|---|---|
22.7 |
16.6 |
10.9 |
0.0 |
0.0 |
0.0 |
16.6 |
22.7 |
10.9 |
0.0 |
0.0 |
0.0 |
10.9 |
10.9 |
18.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.8 |
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 |
24.699 |
8.146 |
8.146 |
3.722 |
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 |
---|---|---|---|---|---|
23.8 |
12.0 |
17.0 |
0.0 |
0.0 |
1.5 |
12.0 |
23.8 |
17.0 |
0.0 |
0.0 |
-1.5 |
17.0 |
17.0 |
27.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.0 |
0.0 |
1.5 |
-1.5 |
0.0 |
0.0 |
0.0 |
5.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.605 |
5.24 |
5.24 |
10.958 |
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 |
---|---|---|---|---|---|
12.1 |
22.1 |
14.4 |
0.0 |
0.0 |
0.0 |
22.1 |
12.1 |
14.4 |
0.0 |
0.0 |
0.0 |
14.4 |
14.4 |
22.5 |
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 |
17.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.415 |
3.975 |
3.975 |
3.975 |
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 |
---|---|---|---|---|---|
24.2 |
11.2 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
24.2 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
11.2 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.014 |
4.763 |
4.763 |
4.763 |
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 |
---|---|---|---|---|---|
21.0 |
17.5 |
17.5 |
0.0 |
0.0 |
0.0 |
17.5 |
21.0 |
17.5 |
0.0 |
0.0 |
0.0 |
17.5 |
17.5 |
21.0 |
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 |
10.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.086 |
4.523 |
4.523 |
8.236 |
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 |
---|---|---|---|---|---|
13.7 |
16.6 |
11.0 |
0.0 |
0.0 |
0.0 |
16.6 |
13.7 |
11.0 |
0.0 |
0.0 |
0.0 |
11.0 |
11.0 |
22.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.439 |
5.275 |
5.275 |
21.528 |
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 |
---|---|---|---|---|---|
15.8 |
16.5 |
14.1 |
0.0 |
0.0 |
0.0 |
16.5 |
15.8 |
14.1 |
0.0 |
0.0 |
0.0 |
14.1 |
14.1 |
19.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.249 |
6.366 |
6.366 |
6.366 |
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 |
---|---|---|---|---|---|
28.6 |
15.2 |
15.2 |
0.0 |
0.0 |
0.0 |
15.2 |
28.6 |
15.2 |
0.0 |
0.0 |
0.0 |
15.2 |
15.2 |
28.6 |
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 |
-0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.643 |
9.099 |
9.099 |
3.822 |
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 |
---|---|---|---|---|---|
-17.7 |
50.1 |
9.0 |
0.0 |
0.0 |
0.0 |
50.1 |
-17.7 |
9.0 |
0.0 |
0.0 |
0.0 |
9.0 |
9.0 |
27.1 |
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 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.334 |
7.231 |
7.231 |
5.053 |
90.0 |
90.0 |
127.12 |
DFT |
26.204 |
6.787 |
6.787 |
5.254 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
16.0 |
13.9 |
14.5 |
0.0 |
0.0 |
-0.2 |
13.9 |
22.0 |
9.5 |
0.0 |
0.0 |
4.1 |
14.5 |
9.5 |
22.8 |
0.0 |
0.0 |
-3.3 |
0.0 |
0.0 |
0.0 |
5.3 |
-2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.0 |
8.3 |
0.0 |
-0.2 |
4.1 |
-3.3 |
0.0 |
0.0 |
3.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.618 |
4.138 |
16.382 |
9.458 |
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 |
---|---|---|---|---|---|
22.3 |
16.7 |
16.7 |
0.0 |
0.0 |
0.0 |
16.7 |
25.2 |
13.0 |
0.0 |
0.0 |
0.0 |
16.7 |
13.0 |
25.2 |
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 |
14.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.105 |
4.933 |
4.933 |
8.903 |
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 |
---|---|---|---|---|---|
13.9 |
16.3 |
7.0 |
0.0 |
0.0 |
0.0 |
16.3 |
13.9 |
7.0 |
0.0 |
0.0 |
0.0 |
7.0 |
7.0 |
30.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.18 |
7.598 |
7.598 |
5.949 |
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 |
---|---|---|---|---|---|
20.2 |
18.7 |
11.1 |
0.0 |
0.0 |
0.0 |
18.7 |
20.2 |
11.1 |
0.0 |
0.0 |
0.0 |
11.1 |
11.1 |
26.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.275 |
7.505 |
7.505 |
12.228 |
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 |
---|---|---|---|---|---|
25.6 |
18.0 |
7.2 |
0.0 |
0.0 |
0.0 |
18.0 |
25.6 |
7.2 |
0.0 |
0.0 |
0.0 |
7.2 |
7.2 |
34.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.3 |
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 |
28.23 |
8.153 |
8.153 |
3.823 |
90.0 |
90.0 |
89.02 |
DFT |
28.091 |
9.075 |
9.075 |
3.544 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
25.8 |
10.0 |
13.1 |
0.0 |
0.0 |
2.1 |
10.0 |
25.7 |
13.2 |
0.0 |
0.0 |
2.1 |
13.1 |
13.2 |
21.7 |
0.0 |
0.0 |
-2.8 |
0.0 |
0.0 |
0.0 |
6.7 |
-5.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-5.1 |
6.5 |
0.0 |
2.1 |
2.1 |
-2.8 |
0.0 |
0.0 |
8.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.856 |
9.697 |
9.697 |
4.026 |
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 |
---|---|---|---|---|---|
28.6 |
10.1 |
14.1 |
0.0 |
0.0 |
6.8 |
10.1 |
28.6 |
14.1 |
0.0 |
0.0 |
-6.8 |
14.1 |
14.1 |
28.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
0.0 |
6.8 |
-6.8 |
0.0 |
0.0 |
0.0 |
6.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
27.676 |
6.154 |
6.154 |
10.125 |
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 |
---|---|---|---|---|---|
30.7 |
16.8 |
13.8 |
0.0 |
0.0 |
0.0 |
16.8 |
30.7 |
13.8 |
0.0 |
0.0 |
0.0 |
13.8 |
13.8 |
31.9 |
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 |
7.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.229 |
6.409 |
6.409 |
9.165 |
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 |
---|---|---|---|---|---|
24.3 |
15.3 |
4.7 |
0.0 |
0.0 |
0.0 |
15.3 |
24.3 |
4.7 |
0.0 |
0.0 |
0.0 |
4.7 |
4.7 |
35.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.2 |
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 |
4.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
36.939 |
8.392 |
8.392 |
8.392 |
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 |
---|---|---|---|---|---|
21.1 |
18.9 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
21.1 |
18.9 |
0.0 |
0.0 |
0.0 |
18.9 |
18.9 |
21.1 |
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 |
12.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
35.582 |
5.835 |
5.835 |
7.241 |
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 |
---|---|---|---|---|---|
27.9 |
18.0 |
6.8 |
0.0 |
0.0 |
0.0 |
18.0 |
27.9 |
6.8 |
0.0 |
0.0 |
0.0 |
6.8 |
6.8 |
32.2 |
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 |
5.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
37.563 |
5.316 |
5.316 |
5.316 |
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 |
---|---|---|---|---|---|
18.7 |
14.8 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
18.7 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
14.8 |
18.7 |
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 |
13.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.791 |
3.782 |
3.782 |
10.909 |
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 |
---|---|---|---|---|---|
19.9 |
17.7 |
9.7 |
0.0 |
0.0 |
0.0 |
17.7 |
19.9 |
9.7 |
0.0 |
0.0 |
0.0 |
9.7 |
9.7 |
22.7 |
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 |
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 |
26.326 |
4.654 |
4.654 |
9.723 |
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 |
---|---|---|---|---|---|
12.1 |
20.5 |
14.8 |
0.0 |
0.0 |
0.0 |
20.5 |
12.1 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
14.8 |
22.5 |
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 |
12.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
33.831 |
8.974 |
8.974 |
4.201 |
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 |
---|---|---|---|---|---|
29.7 |
12.7 |
15.8 |
0.0 |
0.0 |
0.0 |
12.7 |
29.7 |
15.8 |
0.0 |
0.0 |
0.0 |
15.8 |
15.8 |
22.4 |
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 |
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 |
36.55 |
6.533 |
6.533 |
11.868 |
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 |
---|---|---|---|---|---|
21.8 |
17.0 |
8.5 |
0.0 |
0.0 |
0.0 |
17.0 |
21.8 |
8.5 |
0.0 |
0.0 |
0.0 |
8.5 |
8.5 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
28.405 |
5.886 |
5.886 |
8.521 |
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 |
---|---|---|---|---|---|
22.0 |
12.2 |
5.8 |
0.0 |
0.0 |
0.0 |
12.2 |
22.0 |
5.8 |
0.0 |
0.0 |
0.0 |
5.8 |
5.8 |
35.6 |
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 |
4.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
32.701 |
8.058 |
8.058 |
8.058 |
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 |
---|---|---|---|---|---|
10.8 |
14.8 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
10.8 |
14.8 |
0.0 |
0.0 |
0.0 |
14.8 |
14.8 |
10.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
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 |
26.182 |
6.745 |
6.745 |
10.633 |
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 |
---|---|---|---|---|---|
28.7 |
17.8 |
10.2 |
0.0 |
0.0 |
0.0 |
17.8 |
28.7 |
10.2 |
0.0 |
0.0 |
0.0 |
10.2 |
10.2 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
5.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.509 |
4.886 |
4.886 |
17.764 |
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 |
---|---|---|---|---|---|
21.8 |
17.5 |
16.4 |
0.0 |
0.0 |
0.0 |
17.5 |
21.8 |
16.4 |
0.0 |
0.0 |
0.0 |
16.4 |
16.4 |
14.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
7.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
31.415 |
3.975 |
3.975 |
3.975 |
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 |
---|---|---|---|---|---|
24.2 |
11.2 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
24.2 |
11.2 |
0.0 |
0.0 |
0.0 |
11.2 |
11.2 |
24.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.978 |
7.463 |
7.463 |
7.463 |
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 |
---|---|---|---|---|---|
22.0 |
20.5 |
20.5 |
0.0 |
0.0 |
0.0 |
20.5 |
22.0 |
20.5 |
0.0 |
0.0 |
0.0 |
20.5 |
20.5 |
22.0 |
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 |
6.0 |