gtinv-436 (Al-Zr-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Al |
0.25 |
-0.486 |
icsd-643301-10-[Au3Cd] |
0.25 |
-0.486 |
icsd-640726-01-[CuSmP2] |
0.25 |
-0.486 |
icsd-416747-10-[Al3Zr] |
0.3333 |
-0.5441 |
icsd-625334-10-[Laves(2H)-MgZn2] |
0.6667 |
-0.369 |
icsd-161133-10-[Fe2Si(HT)] |
0.6667 |
-0.369 |
icsd-105948-01-[InNi2] |
0.75 |
-0.3046 |
icsd-181127-10-[Auricupride-AuCu3] |
0.75 |
-0.3046 |
icsd-609153-01-[AlPt3] |
0.75 |
-0.3046 |
icsd-69199-01-[U3Si] |
0.75 |
-0.3046 |
icsd-99787-10-[Fe3Pt] |
0.75 |
-0.3046 |
icsd-648572-01-[CuInPt2] |
1.0 |
0.0 |
Zr |
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] |
-5.96867 |
-5.96984 |
icsd-105521-10-[Al5W] |
-5.8654 |
-5.86791 |
icsd-107998-10-[MoNi4] |
-5.81702 |
-5.81584 |
icsd-69199-01-[U3Si] |
-5.80282 |
-5.80513 |
icsd-609153-01-[AlPt3] |
-5.80282 |
-5.80511 |
icsd-648572-01-[CuInPt2] |
-5.80282 |
-5.80508 |
icsd-181127-10-[Auricupride-AuCu3] |
-5.80282 |
-5.80508 |
icsd-99787-10-[Fe3Pt] |
-5.80282 |
-5.80508 |
icsd-649037-01-[Ni3Ti] |
-5.78894 |
-5.79554 |
icsd-643301-01-[Au3Cd] |
-5.78658 |
-5.78622 |
icsd-640726-10-[CuSmP2] |
-5.78657 |
-5.78622 |
icsd-416747-01-[Al3Zr] |
-5.78657 |
-5.78622 |
icsd-260285-01-[UCl3] |
-5.78636 |
-5.78924 |
icsd-104506-01-[Ni3Sn] |
-5.78635 |
-5.78922 |
icsd-420250-01-[LiPd2Tl] |
-5.77121 |
-5.76963 |
icsd-105191-01-[Al3Ti] |
-5.77121 |
-5.76963 |
icsd-150584-10-[Fe13Ge3] |
-5.76189 |
-5.77153 |
icsd-42773-10-[IrGe4] |
-5.73606 |
-5.76303 |
icsd-167735-10-[Ru2B3] |
-5.71697 |
-5.71741 |
icsd-648748-10-[Pd4Se] |
-5.70671 |
-5.70983 |
icsd-155842-10-[Co5Fe11] |
-5.65144 |
-5.65495 |
icsd-105948-01-[InNi2] |
-5.63735 |
-5.63542 |
icsd-161133-10-[Fe2Si(HT)] |
-5.63735 |
-5.63542 |
icsd-189695-01-[CuHg2Ti] |
-5.62988 |
-5.62834 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-5.62987 |
-5.62834 |
icsd-30446-01-[Fe2B] |
-5.59454 |
-5.59501 |
icsd-58745-01-[Fe6Ge6Mg] |
-5.59242 |
-5.59873 |
icsd-611176-01-[Fe2P] |
-5.56793 |
-5.5671 |
icsd-652553-10-[AlCr2-MoSi2] |
-5.55963 |
-5.5591 |
icsd-58471-01-[CuZr2] |
-5.55961 |
-5.55911 |
icsd-58607-10-[Au2Ti] |
-5.55944 |
-5.55911 |
icsd-16504-01-[CrSi2] |
-5.53147 |
-5.53196 |
icsd-409859-10-[La2Sb] |
-5.51706 |
-5.51884 |
icsd-610464-10-[PbClF/Cu2Sb] |
-5.51352 |
-5.51414 |
icsd-635642-01-[Hg5Mn2] |
-5.49318 |
-5.49864 |
icsd-639227-10-[Si2U3] |
-5.487 |
-5.48836 |
icsd-105726-01-[Pd5Ti3] |
-5.48265 |
-5.48176 |
icsd-103995-01-[Ga3Ti2] |
-5.46627 |
-5.46333 |
icsd-629380-10-[Al3Os2] |
-5.43666 |
-5.43519 |
icsd-635208-10-[CoGa3] |
-5.42623 |
-5.42844 |
icsd-59586-01-[Pd5Th3] |
-5.40026 |
-5.40159 |
icsd-69557-10-[CdI2(hP9)] |
-5.39121 |
-5.3891 |
icsd-16606-01-[Nb3Te4] |
-5.35376 |
-5.36013 |
icsd-5258-01-[FeSi2] |
-5.34112 |
-5.34087 |
icsd-639879-10-[In5In4] |
-5.28423 |
-5.2836 |
icsd-59508-01-[AuCu] |
-5.25691 |
-5.25456 |
icsd-108707-01-[HgMn] |
-5.25691 |
-5.25456 |
icsd-633467-01-[FeSe(tP2)] |
-5.25691 |
-5.25456 |
icsd-42428-01-[Fe3Pt] |
-5.25691 |
-5.25451 |
icsd-106325-01-[BiIn] |
-5.25689 |
-5.25455 |
icsd-629406-10-[Cu4Ti3] |
-5.25242 |
-5.25524 |
icsd-105636-01-[PbU] |
-5.22605 |
-5.22296 |
icsd-611457-01-[NbAs] |
-5.22605 |
-5.22296 |
icsd-185626-10-[Al3Ni2] |
-5.1913 |
-5.19624 |
icsd-169457-10-[ZrH2] |
-5.18681 |
-5.18687 |
icsd-638227-10-[Fluorite-CaF2] |
-5.18681 |
-5.18688 |
icsd-248490-10-[Pt2Si] |
-5.18681 |
-5.18686 |
icsd-659829-01-[Al2Li3] |
-5.17405 |
-5.17512 |
icsd-106786-10-[Hg2Pt] |
-5.12901 |
-5.12789 |
icsd-102712-01-[CoU] |
-5.12068 |
-5.12459 |
icsd-650527-01-[CsCl] |
-5.11086 |
-5.10716 |
icsd-239-10-[Cu3Se2] |
-5.09077 |
-5.09055 |
icsd-424636-10-[MnGa4] |
-5.05495 |
-5.05272 |
icsd-108762-10-[Hg4Pt] |
-5.05495 |
-5.05272 |
icsd-639148-10-[NiHg4] |
-5.05495 |
-5.05272 |
icsd-55492-01-[BaPt] |
-5.04965 |
-5.04239 |
icsd-644708-01-[WC] |
-5.04512 |
-5.0445 |
icsd-659856-01-[LiPt] |
-5.04512 |
-5.0445 |
icsd-103995-10-[Ga3Ti2] |
-5.02155 |
-5.0206 |
icsd-655706-10-[Cu2Te(HT)] |
-5.02112 |
-5.02118 |
icsd-626692-01-[Nickeline-NiAs] |
-5.01917 |
-5.01685 |
icsd-168897-01-[LaI] |
-5.01917 |
-5.01685 |
icsd-246555-10-[Co2Nd] |
-5.0155 |
-5.01221 |
icsd-611618-01-[TiAs] |
-5.0152 |
-5.01028 |
icsd-618702-01-[ScTe] |
-5.0152 |
-5.01028 |
icsd-52294-01-[GeTe(supercell)] |
-5.01122 |
-5.00387 |
icsd-659806-01-[GeTe(subcell)] |
-5.01122 |
-5.00387 |
icsd-639037-01-[HgIn] |
-5.01122 |
-5.00387 |
icsd-16606-10-[Nb3Te4] |
-5.0101 |
-5.01624 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-4.99957 |
-5.00018 |
icsd-635060-01-[Fersilicite-FeSi] |
-4.99807 |
-4.99859 |
icsd-639879-01-[In5In4] |
-4.9789 |
-4.98126 |
icsd-100654-01-[BiSe] |
-4.9709 |
-4.96458 |
icsd-618295-01-[MoC1-x] |
-4.96437 |
-4.9657 |
icsd-161109-01-[CoSn] |
-4.93776 |
-4.93722 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-4.89218 |
-4.89226 |
icsd-629380-01-[Al3Os2] |
-4.8906 |
-4.88869 |
icsd-246555-01-[Co2Nd] |
-4.88807 |
-4.88775 |
icsd-59586-10-[Pd5Th3] |
-4.88274 |
-4.88203 |
icsd-629406-01-[Cu4Ti3] |
-4.86823 |
-4.86761 |
icsd-240119-01-[AlLi] |
-4.82126 |
-4.82347 |
icsd-103775-01-[NaTl] |
-4.82125 |
-4.82351 |
icsd-105726-10-[Pd5Ti3] |
-4.79953 |
-4.79606 |
icsd-181788-01-[NaCl] |
-4.78828 |
-4.78805 |
icsd-42472-01-[CoO] |
-4.78827 |
-4.78809 |
icsd-409859-01-[La2Sb] |
-4.77507 |
-4.77609 |
icsd-610464-01-[PbClF/Cu2Sb] |
-4.76761 |
-4.76603 |
icsd-155842-01-[Co5Fe11] |
-4.71456 |
-4.71981 |
icsd-659829-10-[Al2Li3] |
-4.67793 |
-4.67222 |
icsd-611176-10-[Fe2P] |
-4.65042 |
-4.65023 |
icsd-58607-01-[Au2Ti] |
-4.64933 |
-4.64806 |
icsd-652553-01-[AlCr2-MoSi2] |
-4.64932 |
-4.64806 |
icsd-58471-10-[CuZr2] |
-4.64931 |
-4.64806 |
icsd-262070-01-[AlLi(hP8)] |
-4.63898 |
-4.63856 |
icsd-73839-10-[Ni3S2] |
-4.63684 |
-4.63798 |
icsd-639227-01-[Si2U3] |
-4.62686 |
-4.62563 |
icsd-239-01-[Cu3Se2] |
-4.61211 |
-4.61071 |
icsd-643301-10-[Au3Cd] |
-4.60372 |
-4.61016 |
icsd-416747-10-[Al3Zr] |
-4.60372 |
-4.61016 |
icsd-640726-01-[CuSmP2] |
-4.60369 |
-4.61011 |
icsd-185626-01-[Al3Ni2] |
-4.58752 |
-4.5879 |
icsd-105191-10-[Al3Ti] |
-4.58568 |
-4.58421 |
icsd-420250-10-[LiPd2Tl] |
-4.58567 |
-4.58421 |
icsd-69199-10-[U3Si] |
-4.58298 |
-4.58341 |
icsd-181127-01-[Auricupride-AuCu3] |
-4.58298 |
-4.58351 |
icsd-609153-10-[AlPt3] |
-4.58298 |
-4.58336 |
icsd-648572-10-[CuInPt2] |
-4.58298 |
-4.58351 |
icsd-99787-01-[Fe3Pt] |
-4.58298 |
-4.5835 |
icsd-649037-10-[Ni3Ti] |
-4.55152 |
-4.54519 |
icsd-105948-10-[InNi2] |
-4.54964 |
-4.54675 |
icsd-161133-01-[Fe2Si(HT)] |
-4.54964 |
-4.54675 |
icsd-5258-10-[FeSi2] |
-4.53709 |
-4.53911 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-4.51552 |
-4.51564 |
icsd-104506-10-[Ni3Sn] |
-4.51528 |
-4.51493 |
icsd-260285-10-[UCl3] |
-4.51526 |
-4.51494 |
icsd-16504-10-[CrSi2] |
-4.49786 |
-4.49769 |
icsd-69557-01-[CdI2(hP9)] |
-4.48673 |
-4.48096 |
icsd-635642-10-[Hg5Mn2] |
-4.48579 |
-4.49003 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-4.32923 |
-4.32992 |
icsd-106786-01-[Hg2Pt] |
-4.32754 |
-4.33094 |
icsd-30446-10-[Fe2B] |
-4.32722 |
-4.33109 |
icsd-107998-01-[MoNi4] |
-4.22856 |
-4.22712 |
icsd-42773-01-[IrGe4] |
-4.17809 |
-4.18455 |
icsd-73839-01-[Ni3S2] |
-4.12417 |
-4.12141 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-4.10637 |
-4.10554 |
icsd-189695-10-[CuHg2Ti] |
-4.10637 |
-4.10554 |
icsd-638227-01-[Fluorite-CaF2] |
-4.09994 |
-4.09984 |
icsd-248490-01-[Pt2Si] |
-4.09992 |
-4.09975 |
icsd-169457-01-[ZrH2] |
-4.09991 |
-4.09974 |
icsd-105521-01-[Al5W] |
-4.06824 |
-4.06578 |
icsd-167735-01-[Ru2B3] |
-4.04493 |
-4.04463 |
icsd-655706-01-[Cu2Te(HT)] |
-3.99449 |
-3.99306 |
icsd-150584-01-[Fe13Ge3] |
-3.9809 |
-3.98285 |
icsd-648748-01-[Pd4Se] |
-3.91092 |
-3.90861 |
icsd-635208-01-[CoGa3] |
-3.83399 |
-3.83416 |
icsd-97006-01-[InMg2] |
-3.74878 |
-3.75014 |
icsd-58745-10-[Fe6Ge6Mg] |
-3.62279 |
-3.62218 |
icsd-639148-01-[NiHg4] |
-3.55882 |
-3.55596 |
icsd-108762-01-[Hg4Pt] |
-3.55882 |
-3.55596 |
icsd-424636-01-[MnGa4] |
-3.55882 |
-3.55596 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.445 |
8.316 |
6.104 |
6.129 |
90.0 |
90.0 |
90.0 |
DFT |
19.381 |
6.769 |
6.769 |
6.769 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
151.8 |
67.8 |
84.5 |
0.0 |
0.0 |
0.0 |
67.8 |
151.5 |
107.4 |
0.0 |
0.0 |
0.0 |
84.5 |
107.4 |
114.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
93.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.229 |
5.247 |
4.08 |
5.545 |
90.0 |
90.0 |
112.88 |
DFT |
18.321 |
4.773 |
4.773 |
5.571 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
217.7 |
85.9 |
54.1 |
0.0 |
0.0 |
-8.0 |
85.9 |
212.8 |
70.6 |
0.0 |
0.0 |
10.5 |
54.1 |
70.6 |
217.7 |
0.0 |
0.0 |
-8.5 |
0.0 |
0.0 |
0.0 |
71.1 |
-8.7 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.7 |
54.1 |
0.0 |
-8.0 |
10.5 |
-8.5 |
0.0 |
0.0 |
64.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.21 |
3.09 |
3.09 |
4.89 |
90.0 |
90.0 |
120.0 |
DFT |
20.008 |
3.068 |
3.068 |
4.909 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
82.9 |
60.4 |
62.1 |
0.0 |
0.0 |
0.0 |
60.4 |
82.9 |
62.1 |
0.0 |
0.0 |
0.0 |
62.1 |
62.1 |
181.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.5 |
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 |
17.791 |
6.832 |
6.832 |
3.812 |
90.0 |
90.0 |
90.0 |
DFT |
17.658 |
6.749 |
6.749 |
3.877 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.6 |
54.0 |
70.7 |
0.0 |
0.0 |
0.4 |
54.0 |
99.6 |
70.7 |
0.0 |
0.0 |
-0.4 |
70.7 |
70.7 |
114.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
67.7 |
0.0 |
0.4 |
-0.4 |
0.0 |
0.0 |
0.0 |
40.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.183 |
4.338 |
4.338 |
9.006 |
90.0 |
90.0 |
90.0 |
DFT |
21.111 |
4.298 |
4.298 |
9.143 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
139.7 |
100.3 |
86.8 |
0.0 |
0.0 |
0.0 |
100.3 |
139.7 |
86.8 |
0.0 |
0.0 |
0.0 |
86.8 |
86.8 |
127.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
64.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
64.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
86.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.494 |
3.391 |
3.391 |
3.391 |
90.0 |
90.0 |
90.0 |
DFT |
19.34 |
3.382 |
3.382 |
3.382 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
3.7 |
100.4 |
100.4 |
0.0 |
0.0 |
0.0 |
100.4 |
3.7 |
100.4 |
0.0 |
0.0 |
0.0 |
100.4 |
100.4 |
3.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
49.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.327 |
4.108 |
4.108 |
4.108 |
90.0 |
90.0 |
90.0 |
DFT |
17.263 |
4.103 |
4.103 |
4.103 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
176.6 |
77.5 |
77.5 |
0.0 |
0.0 |
0.0 |
77.5 |
176.6 |
77.5 |
0.0 |
0.0 |
0.0 |
77.5 |
77.5 |
176.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
70.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
70.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
70.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.476 |
3.968 |
3.968 |
7.04 |
90.0 |
90.0 |
90.0 |
DFT |
18.412 |
3.961 |
3.961 |
7.042 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
179.5 |
87.1 |
62.6 |
0.0 |
0.0 |
0.0 |
87.1 |
179.5 |
62.6 |
0.0 |
0.0 |
0.0 |
62.6 |
62.6 |
260.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
44.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
106.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.185 |
4.362 |
4.362 |
17.816 |
90.0 |
90.0 |
90.0 |
DFT |
20.992 |
4.339 |
4.339 |
17.843 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
140.1 |
100.1 |
93.0 |
0.0 |
0.0 |
0.0 |
100.1 |
140.1 |
93.0 |
0.0 |
0.0 |
0.0 |
93.0 |
93.0 |
136.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
90.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.208 |
5.448 |
5.448 |
5.448 |
90.0 |
90.0 |
90.0 |
DFT |
20.214 |
5.448 |
5.448 |
5.448 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-75.6 |
187.9 |
187.9 |
0.0 |
0.0 |
0.0 |
187.9 |
-75.6 |
187.9 |
0.0 |
0.0 |
0.0 |
187.9 |
187.9 |
-75.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-378156.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-378167.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-378156.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.106 |
7.28 |
7.28 |
3.982 |
90.0 |
90.0 |
90.0 |
DFT |
20.848 |
7.215 |
7.215 |
4.005 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
81.2 |
89.3 |
70.5 |
0.0 |
0.0 |
0.0 |
89.3 |
81.2 |
70.5 |
0.0 |
0.0 |
0.0 |
70.5 |
70.5 |
108.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.388 |
5.745 |
5.745 |
4.867 |
90.0 |
90.0 |
120.0 |
DFT |
17.396 |
5.766 |
5.766 |
4.834 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
150.9 |
44.5 |
67.0 |
0.0 |
0.0 |
0.0 |
44.5 |
150.9 |
67.0 |
0.0 |
0.0 |
0.0 |
67.0 |
67.0 |
157.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
53.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.377 |
4.109 |
4.109 |
7.597 |
90.0 |
90.0 |
90.0 |
DFT |
21.334 |
4.051 |
4.051 |
7.799 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
157.0 |
129.8 |
101.1 |
0.0 |
0.0 |
0.0 |
129.8 |
157.0 |
101.1 |
0.0 |
0.0 |
0.0 |
101.1 |
101.1 |
257.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
21.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
71.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.88 |
6.187 |
6.187 |
5.038 |
90.0 |
90.0 |
120.0 |
DFT |
20.998 |
6.184 |
6.184 |
5.072 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
181.1 |
132.0 |
88.1 |
0.0 |
0.0 |
0.0 |
132.0 |
181.1 |
88.1 |
0.0 |
0.0 |
0.0 |
88.1 |
88.1 |
268.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
52.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.127 |
6.198 |
6.198 |
10.161 |
90.0 |
90.0 |
120.0 |
DFT |
20.933 |
6.178 |
6.178 |
10.132 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
194.5 |
101.3 |
74.2 |
0.0 |
0.0 |
0.0 |
101.3 |
194.5 |
74.2 |
0.0 |
0.0 |
0.0 |
74.2 |
74.2 |
259.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
47.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.546 |
3.01 |
11.541 |
9.609 |
90.0 |
90.0 |
90.0 |
DFT |
18.541 |
3.021 |
11.437 |
9.661 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
169.1 |
77.9 |
75.2 |
0.0 |
0.0 |
0.0 |
77.9 |
162.3 |
67.1 |
0.0 |
0.0 |
0.0 |
75.2 |
67.1 |
175.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
74.6 |
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 |
37.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.679 |
7.075 |
7.075 |
4.331 |
90.0 |
90.0 |
90.0 |
DFT |
21.536 |
7.097 |
7.097 |
4.276 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
165.6 |
72.5 |
95.6 |
0.0 |
0.0 |
-7.9 |
72.5 |
165.6 |
95.6 |
0.0 |
0.0 |
7.9 |
95.6 |
95.6 |
114.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.0 |
0.0 |
-7.9 |
7.9 |
0.0 |
0.0 |
0.0 |
44.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.759 |
5.297 |
5.297 |
8.771 |
90.0 |
90.0 |
120.0 |
DFT |
17.691 |
5.289 |
5.289 |
8.762 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
256.8 |
59.1 |
80.8 |
0.0 |
0.0 |
0.0 |
59.1 |
256.8 |
80.8 |
0.0 |
0.0 |
0.0 |
80.8 |
80.8 |
247.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
92.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
98.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.73 |
5.276 |
5.276 |
7.74 |
90.0 |
90.0 |
120.0 |
DFT |
20.586 |
5.243 |
5.243 |
7.782 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
167.0 |
69.7 |
80.0 |
0.0 |
0.0 |
0.0 |
69.7 |
167.0 |
80.0 |
0.0 |
0.0 |
0.0 |
80.0 |
80.0 |
265.6 |
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 |
48.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.348 |
6.99 |
6.99 |
6.99 |
90.0 |
90.0 |
90.0 |
DFT |
20.972 |
6.949 |
6.949 |
6.949 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
90.7 |
124.6 |
124.6 |
0.0 |
0.0 |
0.0 |
124.6 |
90.7 |
124.6 |
0.0 |
0.0 |
0.0 |
124.6 |
124.6 |
90.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.681 |
4.909 |
4.909 |
5.945 |
90.0 |
90.0 |
120.0 |
DFT |
20.523 |
4.903 |
4.903 |
5.914 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
213.5 |
91.7 |
61.0 |
0.0 |
0.0 |
0.0 |
91.7 |
213.5 |
61.0 |
0.0 |
0.0 |
0.0 |
61.0 |
61.0 |
281.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
61.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
60.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.154 |
4.39 |
4.39 |
4.39 |
90.0 |
90.0 |
90.0 |
DFT |
20.899 |
4.372 |
4.372 |
4.372 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
139.8 |
89.0 |
89.0 |
0.0 |
0.0 |
0.0 |
89.0 |
139.8 |
89.0 |
0.0 |
0.0 |
0.0 |
89.0 |
89.0 |
139.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
96.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
96.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
96.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.171 |
3.076 |
3.076 |
9.846 |
90.0 |
90.0 |
120.0 |
DFT |
19.972 |
3.068 |
3.068 |
9.802 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.6 |
91.7 |
64.0 |
0.0 |
0.0 |
0.0 |
91.7 |
93.6 |
64.0 |
0.0 |
0.0 |
0.0 |
64.0 |
64.0 |
237.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.677 |
3.968 |
3.968 |
8.981 |
90.0 |
90.0 |
90.0 |
DFT |
17.665 |
3.958 |
3.958 |
9.022 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
206.2 |
76.4 |
62.1 |
0.0 |
0.0 |
0.0 |
76.4 |
206.2 |
62.1 |
0.0 |
0.0 |
0.0 |
62.1 |
62.1 |
230.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
120.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.578 |
7.651 |
7.651 |
3.515 |
90.0 |
90.0 |
90.0 |
DFT |
20.502 |
7.686 |
7.686 |
3.471 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
210.2 |
68.2 |
113.6 |
0.0 |
0.0 |
0.0 |
68.2 |
210.2 |
113.6 |
0.0 |
0.0 |
0.0 |
113.6 |
113.6 |
103.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
81.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
81.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
76.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.784 |
5.345 |
5.345 |
10.081 |
90.0 |
90.0 |
120.0 |
DFT |
21.628 |
5.676 |
5.676 |
9.302 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
134.5 |
71.7 |
65.0 |
0.0 |
0.0 |
0.0 |
71.7 |
134.5 |
65.0 |
0.0 |
0.0 |
0.0 |
65.0 |
65.0 |
186.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.022 |
5.491 |
5.491 |
7.57 |
90.0 |
90.0 |
131.39 |
DFT |
19.31 |
5.203 |
5.203 |
7.413 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
167.9 |
55.6 |
43.7 |
0.0 |
0.0 |
7.8 |
55.6 |
139.5 |
46.9 |
0.0 |
0.0 |
-15.6 |
43.7 |
46.9 |
205.6 |
0.0 |
0.0 |
2.8 |
0.0 |
0.0 |
0.0 |
-143959.8 |
231351.8 |
0.0 |
0.0 |
0.0 |
0.0 |
231351.8 |
-318754.8 |
0.0 |
7.8 |
-15.6 |
2.8 |
0.0 |
0.0 |
43.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.351 |
6.765 |
6.765 |
6.765 |
90.0 |
90.0 |
90.0 |
DFT |
19.152 |
6.742 |
6.742 |
6.742 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
40.7 |
105.1 |
105.1 |
0.0 |
0.0 |
0.0 |
105.1 |
40.7 |
105.1 |
0.0 |
0.0 |
0.0 |
105.1 |
105.1 |
40.7 |
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 |
-2.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.257 |
5.797 |
5.797 |
9.489 |
90.0 |
90.0 |
120.0 |
DFT |
17.314 |
5.809 |
5.809 |
9.481 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
187.6 |
58.7 |
73.8 |
0.0 |
0.0 |
0.0 |
58.7 |
187.6 |
73.8 |
0.0 |
0.0 |
0.0 |
73.8 |
73.8 |
182.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
62.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
64.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.468 |
4.024 |
4.024 |
17.261 |
90.0 |
90.0 |
90.0 |
DFT |
17.448 |
4.014 |
4.014 |
17.323 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
209.8 |
86.2 |
78.0 |
0.0 |
0.0 |
0.0 |
86.2 |
209.8 |
78.0 |
0.0 |
0.0 |
0.0 |
78.0 |
78.0 |
243.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
77.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
101.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.441 |
3.057 |
3.057 |
4.161 |
90.0 |
90.0 |
90.0 |
DFT |
19.26 |
3.043 |
3.043 |
4.161 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
170.1 |
69.5 |
72.6 |
0.0 |
0.0 |
0.0 |
69.5 |
170.1 |
72.6 |
0.0 |
0.0 |
0.0 |
72.6 |
72.6 |
153.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
91.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
91.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.166 |
6.624 |
6.624 |
6.624 |
90.0 |
90.0 |
90.0 |
DFT |
18.03 |
6.608 |
6.608 |
6.608 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
1.5 |
121.7 |
121.7 |
0.0 |
0.0 |
0.0 |
121.7 |
1.5 |
121.7 |
0.0 |
0.0 |
0.0 |
121.7 |
121.7 |
1.5 |
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 |
Excluded structures (failed due to an error)
Fe2P(C22)(x=0.67)