pair-60 (Si-Cu-2022-06-12)¶
Energy distribution

Convex hull (formation energy)

Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Si |
0.8 |
-0.0628 |
icsd-42773-10-[IrGe4] |
1.0 |
0.0 |
Cu |
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-638227-01-[Fluorite-CaF2] |
-3.99397 |
-3.99225 |
icsd-248490-01-[Pt2Si] |
-3.99397 |
-3.99235 |
icsd-169457-01-[ZrH2] |
-3.99384 |
-3.99249 |
icsd-42773-01-[IrGe4] |
-3.99045 |
-4.01828 |
icsd-104506-10-[Ni3Sn] |
-3.96676 |
-3.97367 |
icsd-648748-01-[Pd4Se] |
-3.96667 |
-3.96752 |
icsd-97006-01-[InMg2] |
-3.96652 |
-3.96857 |
icsd-106786-01-[Hg2Pt] |
-3.96405 |
-3.96289 |
icsd-655706-01-[Cu2Te(HT)] |
-3.96184 |
-3.96284 |
icsd-5258-10-[FeSi2] |
-3.94244 |
-3.94234 |
icsd-167735-01-[Ru2B3] |
-3.9394 |
-3.93889 |
icsd-105521-01-[Al5W] |
-3.93052 |
-3.93139 |
icsd-69557-01-[CdI2(hP9)] |
-3.92993 |
-3.93086 |
icsd-30446-10-[Fe2B] |
-3.9205 |
-3.91926 |
icsd-409859-01-[La2Sb] |
-3.91766 |
-3.91566 |
icsd-107998-01-[MoNi4] |
-3.91689 |
-3.91593 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-3.91423 |
-3.91292 |
icsd-639037-01-[HgIn] |
-3.91353 |
-3.91299 |
icsd-52294-01-[GeTe(supercell)] |
-3.91353 |
-3.91299 |
icsd-659806-01-[GeTe(subcell)] |
-3.91353 |
-3.91299 |
icsd-635642-10-[Hg5Mn2] |
-3.91349 |
-3.92894 |
icsd-652553-01-[AlCr2-MoSi2] |
-3.90682 |
-3.90661 |
icsd-58607-01-[Au2Ti] |
-3.9068 |
-3.9066 |
icsd-58471-10-[CuZr2] |
-3.90663 |
-3.9065 |
icsd-55492-01-[BaPt] |
-3.90343 |
-3.9025 |
icsd-58745-10-[Fe6Ge6Mg] |
-3.89909 |
-3.88513 |
icsd-611618-01-[TiAs] |
-3.89899 |
-3.89937 |
icsd-618702-01-[ScTe] |
-3.89898 |
-3.89937 |
icsd-59586-10-[Pd5Th3] |
-3.88973 |
-3.89007 |
icsd-626692-01-[Nickeline-NiAs] |
-3.8877 |
-3.8884 |
icsd-168897-01-[LaI] |
-3.88765 |
-3.88844 |
icsd-105726-10-[Pd5Ti3] |
-3.88629 |
-3.88636 |
icsd-659829-10-[Al2Li3] |
-3.88361 |
-3.88404 |
icsd-105191-10-[Al3Ti] |
-3.8828 |
-3.88326 |
icsd-420250-10-[LiPd2Tl] |
-3.8828 |
-3.88325 |
icsd-611176-10-[Fe2P] |
-3.87919 |
-3.88959 |
icsd-643301-10-[Au3Cd] |
-3.87706 |
-3.88021 |
icsd-640726-01-[CuSmP2] |
-3.87695 |
-3.8802 |
icsd-416747-10-[Al3Zr] |
-3.87694 |
-3.8802 |
icsd-239-01-[Cu3Se2] |
-3.87663 |
-3.87667 |
icsd-185626-01-[Al3Ni2] |
-3.87613 |
-3.87591 |
icsd-150584-01-[Fe13Ge3] |
-3.87507 |
-3.87106 |
icsd-629380-01-[Al3Os2] |
-3.87491 |
-3.87513 |
icsd-16606-10-[Nb3Te4] |
-3.87345 |
-3.87746 |
icsd-100654-01-[BiSe] |
-3.86901 |
-3.86916 |
icsd-99787-01-[Fe3Pt] |
-3.86824 |
-3.8687 |
icsd-648572-10-[CuInPt2] |
-3.86822 |
-3.86869 |
icsd-69199-10-[U3Si] |
-3.8682 |
-3.86829 |
icsd-609153-10-[AlPt3] |
-3.8681 |
-3.86807 |
icsd-181127-01-[Auricupride-AuCu3] |
-3.86806 |
-3.8685 |
icsd-629406-01-[Cu4Ti3] |
-3.86645 |
-3.86828 |
icsd-155842-01-[Co5Fe11] |
-3.86457 |
-3.87133 |
icsd-610464-01-[PbClF/Cu2Sb] |
-3.86021 |
-3.86283 |
icsd-649037-10-[Ni3Ti] |
-3.85885 |
-3.85858 |
icsd-260285-10-[UCl3] |
-3.85033 |
-3.84852 |
icsd-424636-01-[MnGa4] |
-3.84666 |
-3.84772 |
icsd-108762-01-[Hg4Pt] |
-3.84666 |
-3.84772 |
icsd-639148-01-[NiHg4] |
-3.84666 |
-3.84772 |
icsd-611457-01-[NbAs] |
-3.84361 |
-3.84341 |
icsd-105636-01-[PbU] |
-3.8436 |
-3.84341 |
icsd-16504-10-[CrSi2] |
-3.84227 |
-3.84389 |
icsd-103995-10-[Ga3Ti2] |
-3.83946 |
-3.84086 |
icsd-103995-01-[Ga3Ti2] |
-3.83233 |
-3.83073 |
icsd-42428-01-[Fe3Pt] |
-3.83165 |
-3.83094 |
icsd-108707-01-[HgMn] |
-3.83164 |
-3.83117 |
icsd-59508-01-[AuCu] |
-3.83164 |
-3.83117 |
icsd-633467-01-[FeSe(tP2)] |
-3.83161 |
-3.83117 |
icsd-106325-01-[BiIn] |
-3.83131 |
-3.83048 |
icsd-189695-10-[CuHg2Ti] |
-3.82626 |
-3.82311 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-3.82625 |
-3.82311 |
icsd-639227-01-[Si2U3] |
-3.82458 |
-3.82558 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.80908 |
-3.8057 |
icsd-104506-01-[Ni3Sn] |
-3.80669 |
-3.80589 |
icsd-260285-01-[UCl3] |
-3.8066 |
-3.80605 |
icsd-629406-10-[Cu4Ti3] |
-3.80383 |
-3.80423 |
icsd-644708-01-[WC] |
-3.80294 |
-3.80346 |
icsd-659856-01-[LiPt] |
-3.80284 |
-3.80346 |
icsd-155842-10-[Co5Fe11] |
-3.80242 |
-3.80997 |
icsd-409859-10-[La2Sb] |
-3.8008 |
-3.80008 |
icsd-102712-01-[CoU] |
-3.80049 |
-3.79368 |
icsd-649037-01-[Ni3Ti] |
-3.79922 |
-3.79796 |
icsd-16504-01-[CrSi2] |
-3.79372 |
-3.79435 |
icsd-99787-10-[Fe3Pt] |
-3.79297 |
-3.79319 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.79297 |
-3.79319 |
icsd-648572-01-[CuInPt2] |
-3.79297 |
-3.79319 |
icsd-609153-01-[AlPt3] |
-3.79297 |
-3.79302 |
icsd-69199-01-[U3Si] |
-3.79296 |
-3.79307 |
icsd-420250-01-[LiPd2Tl] |
-3.7928 |
-3.79211 |
icsd-105191-01-[Al3Ti] |
-3.7928 |
-3.7921 |
icsd-643301-01-[Au3Cd] |
-3.78899 |
-3.79133 |
icsd-640726-10-[CuSmP2] |
-3.78898 |
-3.79133 |
icsd-416747-01-[Al3Zr] |
-3.78898 |
-3.79133 |
icsd-635208-01-[CoGa3] |
-3.78509 |
-3.75811 |
icsd-169457-10-[ZrH2] |
-3.78485 |
-3.78507 |
icsd-638227-10-[Fluorite-CaF2] |
-3.7847 |
-3.78477 |
icsd-248490-10-[Pt2Si] |
-3.78469 |
-3.78498 |
icsd-629380-10-[Al3Os2] |
-3.78447 |
-3.78409 |
icsd-635060-01-[Fersilicite-FeSi] |
-3.77509 |
-3.7759 |
icsd-618295-01-[MoC1-x] |
-3.77445 |
-3.77361 |
icsd-30446-01-[Fe2B] |
-3.77418 |
-3.77408 |
icsd-106786-10-[Hg2Pt] |
-3.77403 |
-3.77411 |
icsd-105726-01-[Pd5Ti3] |
-3.7739 |
-3.77344 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-3.77291 |
-3.77351 |
icsd-73839-01-[Ni3S2] |
-3.77181 |
-3.76875 |
icsd-185626-10-[Al3Ni2] |
-3.76749 |
-3.76954 |
icsd-639227-10-[Si2U3] |
-3.76709 |
-3.76782 |
icsd-161133-01-[Fe2Si(HT)] |
-3.76623 |
-3.76649 |
icsd-105948-10-[InNi2] |
-3.76623 |
-3.76649 |
icsd-16606-01-[Nb3Te4] |
-3.75741 |
-3.75014 |
icsd-69557-10-[CdI2(hP9)] |
-3.75676 |
-3.75642 |
icsd-161109-01-[CoSn] |
-3.75613 |
-3.75563 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.75474 |
-3.7579 |
icsd-189695-01-[CuHg2Ti] |
-3.75474 |
-3.7579 |
icsd-58471-01-[CuZr2] |
-3.75442 |
-3.75499 |
icsd-58607-10-[Au2Ti] |
-3.75442 |
-3.75499 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.75441 |
-3.755 |
icsd-611176-01-[Fe2P] |
-3.75419 |
-3.77554 |
icsd-161133-10-[Fe2Si(HT)] |
-3.75336 |
-3.75427 |
icsd-105948-01-[InNi2] |
-3.75336 |
-3.75426 |
icsd-59586-01-[Pd5Th3] |
-3.74743 |
-3.74607 |
icsd-107998-10-[MoNi4] |
-3.74595 |
-3.7455 |
icsd-639879-01-[In5In4] |
-3.73834 |
-3.73773 |
icsd-639879-10-[In5In4] |
-3.73672 |
-3.73745 |
icsd-635642-01-[Hg5Mn2] |
-3.72748 |
-3.70553 |
icsd-239-10-[Cu3Se2] |
-3.72473 |
-3.72251 |
icsd-73839-10-[Ni3S2] |
-3.7178 |
-3.74476 |
icsd-650527-01-[CsCl] |
-3.71143 |
-3.71068 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-3.70918 |
-3.70867 |
icsd-105521-10-[Al5W] |
-3.70845 |
-3.70872 |
icsd-262070-01-[AlLi(hP8)] |
-3.70575 |
-3.70439 |
icsd-659829-01-[Al2Li3] |
-3.70374 |
-3.70408 |
icsd-42773-10-[IrGe4] |
-3.7001 |
-3.70884 |
icsd-150584-10-[Fe13Ge3] |
-3.69817 |
-3.69992 |
icsd-655706-10-[Cu2Te(HT)] |
-3.69342 |
-3.69318 |
icsd-240119-01-[AlLi] |
-3.68396 |
-3.68409 |
icsd-103775-01-[NaTl] |
-3.68395 |
-3.68377 |
icsd-648748-10-[Pd4Se] |
-3.6612 |
-3.66153 |
icsd-635208-10-[CoGa3] |
-3.65398 |
-3.6563 |
icsd-246555-01-[Co2Nd] |
-3.65055 |
-3.64889 |
icsd-181788-01-[NaCl] |
-3.63717 |
-3.63733 |
icsd-42472-01-[CoO] |
-3.6366 |
-3.63706 |
icsd-5258-01-[FeSi2] |
-3.61545 |
-3.61575 |
icsd-246555-10-[Co2Nd] |
-3.61354 |
-3.61262 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.6127 |
-3.61207 |
icsd-97006-10-[InMg2] |
-3.60051 |
-3.60086 |
icsd-639148-10-[NiHg4] |
-3.48151 |
-3.4815 |
icsd-108762-10-[Hg4Pt] |
-3.48151 |
-3.4815 |
icsd-424636-10-[MnGa4] |
-3.48151 |
-3.4815 |
icsd-167735-10-[Ru2B3] |
-3.47257 |
-3.47187 |
icsd-58745-01-[Fe6Ge6Mg] |
-3.38855 |
-3.38178 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.567 |
6.01 |
6.01 |
6.01 |
90.0 |
90.0 |
90.0 |
DFT |
13.339 |
5.976 |
5.976 |
5.976 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
162.0 |
127.4 |
127.4 |
0.0 |
0.0 |
0.0 |
127.4 |
162.0 |
127.4 |
0.0 |
0.0 |
0.0 |
127.4 |
127.4 |
162.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-54.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-54.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-54.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.123 |
3.844 |
4.543 |
6.442 |
90.0 |
90.0 |
126.23 |
DFT |
14.068 |
4.286 |
4.286 |
5.305 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
126.2 |
45.2 |
75.3 |
0.0 |
0.0 |
-26.3 |
45.2 |
155.3 |
89.6 |
0.0 |
0.0 |
-19.8 |
75.3 |
89.6 |
149.3 |
0.0 |
0.0 |
-22.5 |
0.0 |
0.0 |
0.0 |
36.5 |
-22.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-22.1 |
22.5 |
0.0 |
-26.3 |
-19.8 |
-22.5 |
0.0 |
0.0 |
38.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.95 |
2.941 |
2.834 |
3.821 |
90.0 |
90.0 |
118.8 |
DFT |
13.074 |
2.734 |
2.734 |
4.039 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
109.4 |
81.3 |
75.8 |
0.0 |
0.0 |
15.6 |
81.3 |
74.0 |
76.3 |
0.0 |
0.0 |
12.3 |
75.8 |
76.3 |
360.9 |
0.0 |
0.0 |
-0.4 |
0.0 |
0.0 |
0.0 |
22.8 |
-0.5 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.5 |
22.2 |
0.0 |
15.6 |
12.3 |
-0.4 |
0.0 |
0.0 |
6.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.043 |
5.626 |
5.626 |
4.752 |
90.0 |
90.0 |
90.0 |
DFT |
14.045 |
5.777 |
5.777 |
4.208 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
271.3 |
126.4 |
82.7 |
0.0 |
0.0 |
-3.3 |
126.4 |
271.3 |
82.7 |
0.0 |
0.0 |
3.3 |
82.7 |
82.7 |
157.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.5 |
0.0 |
-3.3 |
3.3 |
0.0 |
0.0 |
0.0 |
87.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.029 |
3.666 |
3.666 |
7.16 |
90.0 |
90.0 |
90.0 |
DFT |
11.915 |
3.63 |
3.63 |
7.234 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
265.6 |
144.8 |
139.9 |
0.0 |
0.0 |
0.0 |
144.8 |
265.6 |
139.9 |
0.0 |
0.0 |
0.0 |
139.9 |
139.9 |
184.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.611 |
3.008 |
3.008 |
3.008 |
90.0 |
90.0 |
90.0 |
DFT |
13.519 |
3.001 |
3.001 |
3.001 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.5 |
199.6 |
199.6 |
0.0 |
0.0 |
0.0 |
199.6 |
37.5 |
199.6 |
0.0 |
0.0 |
0.0 |
199.6 |
199.6 |
37.5 |
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 |
8.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.067 |
3.832 |
3.832 |
3.832 |
90.0 |
90.0 |
90.0 |
DFT |
13.888 |
3.816 |
3.816 |
3.816 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
30.6 |
80.4 |
80.4 |
0.0 |
0.0 |
0.0 |
80.4 |
30.6 |
80.4 |
0.0 |
0.0 |
0.0 |
80.4 |
80.4 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.51 |
3.548 |
3.548 |
7.869 |
90.0 |
90.0 |
90.0 |
DFT |
14.398 |
3.488 |
3.488 |
7.099 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
216.4 |
143.1 |
14.7 |
0.0 |
0.0 |
0.0 |
143.1 |
216.4 |
14.7 |
0.0 |
0.0 |
0.0 |
14.7 |
14.7 |
268.2 |
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 |
99.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.207 |
3.633 |
3.633 |
14.798 |
90.0 |
90.0 |
90.0 |
DFT |
11.94 |
3.631 |
3.631 |
14.487 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
194.1 |
147.3 |
110.1 |
0.0 |
0.0 |
0.0 |
147.3 |
194.1 |
110.1 |
0.0 |
0.0 |
0.0 |
110.1 |
110.1 |
160.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
64.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
64.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.247 |
5.722 |
4.764 |
4.212 |
90.0 |
90.0 |
83.11 |
DFT |
13.413 |
4.752 |
4.752 |
4.752 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
150.0 |
102.0 |
91.8 |
0.0 |
0.0 |
19.2 |
102.0 |
191.6 |
111.5 |
0.0 |
0.0 |
22.4 |
91.8 |
111.5 |
178.9 |
0.0 |
0.0 |
6.8 |
0.0 |
0.0 |
0.0 |
10.0 |
7.5 |
0.0 |
0.0 |
0.0 |
0.0 |
7.5 |
42.4 |
0.0 |
19.2 |
22.4 |
6.8 |
0.0 |
0.0 |
20.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.22 |
8.457 |
6.586 |
2.553 |
90.0 |
90.0 |
90.0 |
DFT |
13.898 |
7.419 |
7.419 |
2.525 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
147.3 |
134.0 |
105.0 |
0.0 |
0.0 |
0.0 |
134.0 |
170.9 |
59.0 |
0.0 |
0.0 |
0.0 |
105.0 |
59.0 |
196.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
25.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.578 |
7.061 |
7.073 |
4.99 |
90.0 |
90.0 |
90.0 |
DFT |
14.562 |
6.756 |
7.471 |
4.616 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
262.2 |
196.9 |
161.6 |
0.0 |
0.0 |
0.0 |
196.9 |
231.6 |
177.6 |
0.0 |
0.0 |
0.0 |
161.6 |
177.6 |
306.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.927 |
2.62 |
12.402 |
7.16 |
90.0 |
90.0 |
90.0 |
DFT |
12.45 |
2.699 |
12.238 |
6.784 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
194.7 |
79.9 |
79.9 |
0.0 |
0.0 |
0.0 |
79.9 |
161.8 |
118.0 |
0.0 |
0.0 |
0.0 |
79.9 |
118.0 |
161.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.205 |
3.63 |
3.63 |
6.011 |
90.0 |
90.0 |
90.0 |
DFT |
12.921 |
3.63 |
3.63 |
5.884 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
152.0 |
108.0 |
91.2 |
0.0 |
0.0 |
0.0 |
108.0 |
152.0 |
91.2 |
0.0 |
0.0 |
0.0 |
91.2 |
91.2 |
206.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
86.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.161 |
5.187 |
5.187 |
4.176 |
90.0 |
90.0 |
120.0 |
DFT |
11.959 |
5.177 |
5.177 |
4.121 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
172.5 |
97.6 |
103.4 |
0.0 |
0.0 |
0.0 |
97.6 |
172.5 |
103.4 |
0.0 |
0.0 |
0.0 |
103.4 |
103.4 |
314.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.7 |
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 |
12.108 |
5.167 |
5.167 |
8.378 |
90.0 |
90.0 |
120.0 |
DFT |
11.943 |
5.152 |
5.152 |
8.314 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
205.1 |
123.3 |
130.1 |
0.0 |
0.0 |
0.0 |
123.3 |
205.1 |
130.1 |
0.0 |
0.0 |
0.0 |
130.1 |
130.1 |
332.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
40.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.141 |
7.837 |
7.018 |
2.588 |
90.0 |
90.0 |
116.6 |
DFT |
13.673 |
7.198 |
7.198 |
2.742 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
184.9 |
94.5 |
101.7 |
0.0 |
0.0 |
-10.2 |
94.5 |
165.2 |
111.1 |
0.0 |
0.0 |
23.4 |
101.7 |
111.1 |
208.8 |
0.0 |
0.0 |
-6.3 |
0.0 |
0.0 |
0.0 |
29.7 |
1.5 |
0.0 |
0.0 |
0.0 |
0.0 |
1.5 |
32.0 |
0.0 |
-10.2 |
23.4 |
-6.3 |
0.0 |
0.0 |
30.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
11.956 |
6.009 |
6.009 |
3.311 |
90.0 |
90.0 |
90.0 |
DFT |
11.878 |
5.67 |
5.67 |
3.694 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
304.8 |
159.6 |
218.8 |
0.0 |
0.0 |
51.1 |
159.6 |
304.8 |
218.8 |
0.0 |
0.0 |
-51.1 |
218.8 |
218.8 |
321.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
96.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
96.8 |
0.0 |
51.1 |
-51.1 |
0.0 |
0.0 |
0.0 |
80.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.771 |
6.027 |
5.289 |
6.504 |
90.0 |
90.0 |
121.25 |
DFT |
14.801 |
5.488 |
5.488 |
6.81 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
126.1 |
98.7 |
95.9 |
0.0 |
0.0 |
6.4 |
98.7 |
148.0 |
113.7 |
0.0 |
0.0 |
1.6 |
95.9 |
113.7 |
151.9 |
0.0 |
0.0 |
15.5 |
0.0 |
0.0 |
0.0 |
36.6 |
4.4 |
0.0 |
0.0 |
0.0 |
0.0 |
4.4 |
38.7 |
0.0 |
6.4 |
1.6 |
15.5 |
0.0 |
0.0 |
30.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.645 |
4.447 |
4.447 |
6.644 |
90.0 |
90.0 |
120.0 |
DFT |
12.431 |
4.447 |
4.447 |
6.533 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
204.3 |
102.5 |
111.6 |
0.0 |
0.0 |
0.0 |
102.5 |
204.3 |
111.6 |
0.0 |
0.0 |
0.0 |
111.6 |
111.6 |
202.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-9.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.307 |
5.818 |
5.818 |
5.818 |
90.0 |
90.0 |
90.0 |
DFT |
12.018 |
5.772 |
5.772 |
5.772 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
116.3 |
194.8 |
194.8 |
0.0 |
0.0 |
0.0 |
194.8 |
116.3 |
194.8 |
0.0 |
0.0 |
0.0 |
194.8 |
194.8 |
116.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
50.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.007 |
4.482 |
3.896 |
4.963 |
90.0 |
90.0 |
115.76 |
DFT |
12.577 |
4.086 |
4.086 |
5.22 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
156.8 |
93.1 |
113.0 |
0.0 |
0.0 |
-16.0 |
93.1 |
229.7 |
104.4 |
0.0 |
0.0 |
-29.8 |
113.0 |
104.4 |
169.7 |
0.0 |
0.0 |
5.4 |
0.0 |
0.0 |
0.0 |
60.4 |
-7.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-7.7 |
48.1 |
0.0 |
-16.0 |
-29.8 |
5.4 |
0.0 |
0.0 |
53.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.068 |
3.641 |
3.641 |
3.641 |
90.0 |
90.0 |
90.0 |
DFT |
11.95 |
3.629 |
3.629 |
3.629 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
179.0 |
99.3 |
99.3 |
0.0 |
0.0 |
0.0 |
99.3 |
179.0 |
99.3 |
0.0 |
0.0 |
0.0 |
99.3 |
99.3 |
179.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
56.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.864 |
2.909 |
2.909 |
7.567 |
90.0 |
90.0 |
120.0 |
DFT |
12.91 |
2.769 |
2.769 |
7.779 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
105.4 |
72.4 |
137.6 |
0.0 |
0.0 |
0.0 |
72.4 |
105.4 |
137.6 |
0.0 |
0.0 |
0.0 |
137.6 |
137.6 |
496.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.999 |
3.962 |
3.962 |
7.135 |
90.0 |
90.0 |
90.0 |
DFT |
13.822 |
3.952 |
3.952 |
7.081 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.6 |
92.2 |
100.5 |
0.0 |
0.0 |
0.0 |
92.2 |
69.6 |
100.5 |
0.0 |
0.0 |
0.0 |
100.5 |
100.5 |
164.3 |
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 |
24.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.814 |
6.074 |
6.074 |
3.744 |
90.0 |
90.0 |
90.0 |
DFT |
13.497 |
5.984 |
5.984 |
3.769 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
255311.3 |
169514.8 |
23767.0 |
0.0 |
0.0 |
-2.0 |
169514.8 |
46.6 |
28.2 |
0.0 |
0.0 |
0.0 |
23767.0 |
28.2 |
260.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.6 |
0.0 |
-2.0 |
0.0 |
0.0 |
0.0 |
0.0 |
73.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
12.428 |
4.571 |
4.571 |
8.242 |
90.0 |
90.0 |
120.0 |
DFT |
13.183 |
4.844 |
4.844 |
7.784 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
139.5 |
125.7 |
129.3 |
0.0 |
0.0 |
0.0 |
125.7 |
139.5 |
129.3 |
0.0 |
0.0 |
0.0 |
129.3 |
129.3 |
258.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
6.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.54 |
4.406 |
4.619 |
7.895 |
107.01 |
81.18 |
121.61 |
DFT |
13.847 |
4.538 |
4.538 |
6.988 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
187.9 |
129.5 |
103.3 |
0.0 |
0.0 |
12.5 |
129.5 |
176.3 |
92.0 |
0.0 |
0.0 |
-1.1 |
103.3 |
92.0 |
109.3 |
0.0 |
0.0 |
11.2 |
0.0 |
0.0 |
0.0 |
25.5 |
1.8 |
0.2 |
0.0 |
0.0 |
0.0 |
1.8 |
27.3 |
3.6 |
12.5 |
-1.1 |
11.2 |
0.2 |
3.6 |
36.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.705 |
6.03 |
6.03 |
6.03 |
90.0 |
90.0 |
90.0 |
DFT |
13.466 |
5.995 |
5.995 |
5.995 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
17.9 |
123.8 |
123.8 |
0.0 |
0.0 |
0.0 |
123.8 |
17.9 |
123.8 |
0.0 |
0.0 |
0.0 |
123.8 |
123.8 |
17.9 |
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 |
5.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.672 |
5.754 |
5.754 |
8.187 |
90.0 |
90.0 |
120.0 |
DFT |
13.96 |
5.309 |
5.309 |
9.15 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
175.4 |
130.2 |
127.2 |
0.0 |
0.0 |
0.0 |
130.2 |
175.4 |
127.2 |
0.0 |
0.0 |
0.0 |
127.2 |
127.2 |
190.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.141 |
4.034 |
4.034 |
13.903 |
90.0 |
90.0 |
90.0 |
DFT |
13.888 |
3.94 |
3.94 |
14.315 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
146.2 |
118.5 |
95.9 |
0.0 |
0.0 |
0.0 |
118.5 |
146.2 |
95.9 |
0.0 |
0.0 |
0.0 |
95.9 |
95.9 |
147.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27814.8 |
3435.5 |
0.0 |
0.0 |
0.0 |
0.0 |
3435.5 |
247014.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.178 |
2.641 |
2.641 |
3.777 |
90.0 |
90.0 |
90.0 |
DFT |
12.98 |
2.622 |
2.622 |
3.776 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
205.4 |
131.5 |
80.0 |
0.0 |
0.0 |
0.0 |
131.5 |
205.4 |
80.0 |
0.0 |
0.0 |
0.0 |
80.0 |
80.0 |
306.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.268 |
6.112 |
6.112 |
6.112 |
90.0 |
90.0 |
90.0 |
DFT |
14.067 |
6.083 |
6.083 |
6.083 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-10.7 |
120.6 |
120.6 |
0.0 |
0.0 |
0.0 |
120.6 |
-10.7 |
120.6 |
0.0 |
0.0 |
0.0 |
120.6 |
120.6 |
-10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.8 |