pair-60 (Mg-Cu-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Mg |
0.3333 |
-0.1099 |
icsd-30446-10-[Fe2B] |
0.6667 |
-0.1468 |
icsd-246555-10-[Co2Nd] |
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-58745-01-[Fe6Ge6Mg] |
-3.28473 |
-3.28545 |
icsd-97006-10-[InMg2] |
-3.20508 |
-3.2054 |
icsd-105521-10-[Al5W] |
-3.18361 |
-3.18387 |
icsd-107998-10-[MoNi4] |
-3.13834 |
-3.13903 |
icsd-150584-10-[Fe13Ge3] |
-3.13445 |
-3.13584 |
icsd-260285-01-[UCl3] |
-3.05887 |
-3.05976 |
icsd-104506-01-[Ni3Sn] |
-3.05845 |
-3.05936 |
icsd-649037-01-[Ni3Ti] |
-3.05513 |
-3.05757 |
icsd-105191-01-[Al3Ti] |
-3.05315 |
-3.05285 |
icsd-420250-01-[LiPd2Tl] |
-3.05286 |
-3.05293 |
icsd-416747-01-[Al3Zr] |
-3.05183 |
-3.0559 |
icsd-640726-10-[CuSmP2] |
-3.05149 |
-3.05592 |
icsd-643301-01-[Au3Cd] |
-3.05139 |
-3.0559 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.04961 |
-3.04942 |
icsd-648572-01-[CuInPt2] |
-3.04952 |
-3.04934 |
icsd-609153-01-[AlPt3] |
-3.04923 |
-3.04897 |
icsd-99787-10-[Fe3Pt] |
-3.049 |
-3.04888 |
icsd-69199-01-[U3Si] |
-3.04899 |
-3.0488 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.03204 |
-3.03226 |
icsd-189695-01-[CuHg2Ti] |
-3.03175 |
-3.03201 |
icsd-42773-10-[IrGe4] |
-2.99247 |
-2.9952 |
icsd-246555-10-[Co2Nd] |
-2.97001 |
-2.9702 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.96728 |
-2.96711 |
icsd-155842-10-[Co5Fe11] |
-2.90961 |
-2.90952 |
icsd-648748-10-[Pd4Se] |
-2.89107 |
-2.89026 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.8851 |
-2.88508 |
icsd-58607-10-[Au2Ti] |
-2.88483 |
-2.88473 |
icsd-58471-01-[CuZr2] |
-2.88479 |
-2.88475 |
icsd-16504-01-[CrSi2] |
-2.85446 |
-2.85378 |
icsd-409859-10-[La2Sb] |
-2.84147 |
-2.84147 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.84105 |
-2.84058 |
icsd-161133-10-[Fe2Si(HT)] |
-2.8392 |
-2.83894 |
icsd-105948-01-[InNi2] |
-2.83915 |
-2.83886 |
icsd-105726-01-[Pd5Ti3] |
-2.81394 |
-2.81381 |
icsd-167735-10-[Ru2B3] |
-2.80018 |
-2.8002 |
icsd-611176-01-[Fe2P] |
-2.79721 |
-2.7967 |
icsd-30446-01-[Fe2B] |
-2.7831 |
-2.78305 |
icsd-629380-10-[Al3Os2] |
-2.77081 |
-2.77107 |
icsd-103995-01-[Ga3Ti2] |
-2.76796 |
-2.76752 |
icsd-59586-01-[Pd5Th3] |
-2.76352 |
-2.76288 |
icsd-635642-01-[Hg5Mn2] |
-2.76123 |
-2.76349 |
icsd-69557-10-[CdI2(hP9)] |
-2.72729 |
-2.72721 |
icsd-659829-01-[Al2Li3] |
-2.72454 |
-2.72521 |
icsd-169457-10-[ZrH2] |
-2.71673 |
-2.7164 |
icsd-106786-10-[Hg2Pt] |
-2.70929 |
-2.70892 |
icsd-629406-10-[Cu4Ti3] |
-2.69332 |
-2.69201 |
icsd-16606-01-[Nb3Te4] |
-2.68524 |
-2.68753 |
icsd-639879-10-[In5In4] |
-2.68105 |
-2.68076 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.66077 |
-2.6606 |
icsd-239-10-[Cu3Se2] |
-2.60329 |
-2.60335 |
icsd-5258-01-[FeSi2] |
-2.59901 |
-2.59886 |
icsd-633467-01-[FeSe(tP2)] |
-2.59597 |
-2.59545 |
icsd-102712-01-[CoU] |
-2.59593 |
-2.59543 |
icsd-59508-01-[AuCu] |
-2.59589 |
-2.59541 |
icsd-108707-01-[HgMn] |
-2.59586 |
-2.5954 |
icsd-106325-01-[BiIn] |
-2.59586 |
-2.59566 |
icsd-650527-01-[CsCl] |
-2.59566 |
-2.59518 |
icsd-42428-01-[Fe3Pt] |
-2.59553 |
-2.59512 |
icsd-635208-10-[CoGa3] |
-2.58322 |
-2.58249 |
icsd-618295-01-[MoC1-x] |
-2.58166 |
-2.58143 |
icsd-655706-10-[Cu2Te(HT)] |
-2.56248 |
-2.56269 |
icsd-105636-01-[PbU] |
-2.54957 |
-2.54945 |
icsd-611457-01-[NbAs] |
-2.54957 |
-2.54945 |
icsd-639227-10-[Si2U3] |
-2.5371 |
-2.53793 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.51914 |
-2.52023 |
icsd-240119-01-[AlLi] |
-2.4976 |
-2.49731 |
icsd-103775-01-[NaTl] |
-2.49702 |
-2.4966 |
icsd-73839-10-[Ni3S2] |
-2.48385 |
-2.48172 |
icsd-262070-01-[AlLi(hP8)] |
-2.47989 |
-2.47924 |
icsd-185626-10-[Al3Ni2] |
-2.46398 |
-2.46404 |
icsd-55492-01-[BaPt] |
-2.44224 |
-2.4422 |
icsd-644708-01-[WC] |
-2.43898 |
-2.43837 |
icsd-659856-01-[LiPt] |
-2.43884 |
-2.43828 |
icsd-611618-01-[TiAs] |
-2.42678 |
-2.42653 |
icsd-618702-01-[ScTe] |
-2.42675 |
-2.42652 |
icsd-626692-01-[Nickeline-NiAs] |
-2.42675 |
-2.42598 |
icsd-52294-01-[GeTe(supercell)] |
-2.42669 |
-2.42698 |
icsd-639037-01-[HgIn] |
-2.42669 |
-2.42697 |
icsd-659806-01-[GeTe(subcell)] |
-2.42669 |
-2.42696 |
icsd-168897-01-[LaI] |
-2.42653 |
-2.42588 |
icsd-248490-10-[Pt2Si] |
-2.41516 |
-2.41456 |
icsd-638227-10-[Fluorite-CaF2] |
-2.41512 |
-2.4145 |
icsd-629406-01-[Cu4Ti3] |
-2.41482 |
-2.41511 |
icsd-100654-01-[BiSe] |
-2.4118 |
-2.41154 |
icsd-16606-10-[Nb3Te4] |
-2.38398 |
-2.38534 |
icsd-629380-01-[Al3Os2] |
-2.38085 |
-2.38057 |
icsd-639227-01-[Si2U3] |
-2.37932 |
-2.37892 |
icsd-639879-01-[In5In4] |
-2.3697 |
-2.36961 |
icsd-103995-10-[Ga3Ti2] |
-2.36437 |
-2.36457 |
icsd-424636-10-[MnGa4] |
-2.36394 |
-2.36402 |
icsd-639148-10-[NiHg4] |
-2.36394 |
-2.36402 |
icsd-108762-10-[Hg4Pt] |
-2.36394 |
-2.36402 |
icsd-185626-01-[Al3Ni2] |
-2.33831 |
-2.33752 |
icsd-105726-10-[Pd5Ti3] |
-2.32617 |
-2.32602 |
icsd-30446-10-[Fe2B] |
-2.27491 |
-2.27499 |
icsd-59586-10-[Pd5Th3] |
-2.27398 |
-2.27561 |
icsd-659829-10-[Al2Li3] |
-2.26947 |
-2.27053 |
icsd-239-01-[Cu3Se2] |
-2.24974 |
-2.24944 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.2349 |
-2.23481 |
icsd-58607-01-[Au2Ti] |
-2.23475 |
-2.23476 |
icsd-58471-10-[CuZr2] |
-2.23472 |
-2.23475 |
icsd-181788-01-[NaCl] |
-2.23051 |
-2.23134 |
icsd-42472-01-[CoO] |
-2.23045 |
-2.23145 |
icsd-611176-10-[Fe2P] |
-2.21661 |
-2.22085 |
icsd-161133-01-[Fe2Si(HT)] |
-2.21445 |
-2.21484 |
icsd-105948-10-[InNi2] |
-2.21445 |
-2.21484 |
icsd-106786-01-[Hg2Pt] |
-2.14828 |
-2.14934 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.14281 |
-2.14268 |
icsd-16504-10-[CrSi2] |
-2.14128 |
-2.14044 |
icsd-409859-01-[La2Sb] |
-2.13846 |
-2.13888 |
icsd-155842-01-[Co5Fe11] |
-2.13431 |
-2.12934 |
icsd-161109-01-[CoSn] |
-2.1224 |
-2.1227 |
icsd-638227-01-[Fluorite-CaF2] |
-2.11081 |
-2.1111 |
icsd-169457-01-[ZrH2] |
-2.11076 |
-2.11075 |
icsd-248490-01-[Pt2Si] |
-2.11064 |
-2.11046 |
icsd-5258-10-[FeSi2] |
-2.10068 |
-2.10031 |
icsd-69557-01-[CdI2(hP9)] |
-2.09691 |
-2.09661 |
icsd-635208-01-[CoGa3] |
-2.03517 |
-2.04588 |
icsd-104506-10-[Ni3Sn] |
-2.0165 |
-2.0177 |
icsd-260285-10-[UCl3] |
-2.01644 |
-2.01759 |
icsd-635642-10-[Hg5Mn2] |
-2.01219 |
-2.02062 |
icsd-649037-10-[Ni3Ti] |
-1.9991 |
-2.00333 |
icsd-609153-10-[AlPt3] |
-1.98644 |
-1.98634 |
icsd-99787-01-[Fe3Pt] |
-1.98641 |
-1.98658 |
icsd-69199-10-[U3Si] |
-1.98637 |
-1.98621 |
icsd-648572-10-[CuInPt2] |
-1.98628 |
-1.98641 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.98627 |
-1.98642 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.98475 |
-1.9838 |
icsd-189695-10-[CuHg2Ti] |
-1.98475 |
-1.9838 |
icsd-643301-10-[Au3Cd] |
-1.98175 |
-1.98271 |
icsd-416747-10-[Al3Zr] |
-1.98115 |
-1.98266 |
icsd-640726-01-[CuSmP2] |
-1.98113 |
-1.98266 |
icsd-105191-10-[Al3Ti] |
-1.97895 |
-1.97848 |
icsd-420250-10-[LiPd2Tl] |
-1.97895 |
-1.97848 |
icsd-73839-01-[Ni3S2] |
-1.95096 |
-1.94901 |
icsd-107998-01-[MoNi4] |
-1.92938 |
-1.92943 |
icsd-648748-01-[Pd4Se] |
-1.91027 |
-1.9105 |
icsd-167735-01-[Ru2B3] |
-1.8768 |
-1.8769 |
icsd-655706-01-[Cu2Te(HT)] |
-1.86703 |
-1.86735 |
icsd-42773-01-[IrGe4] |
-1.8611 |
-1.86846 |
icsd-150584-01-[Fe13Ge3] |
-1.84554 |
-1.84469 |
icsd-105521-01-[Al5W] |
-1.80672 |
-1.80682 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.7925 |
-1.79285 |
icsd-246555-01-[Co2Nd] |
-1.78808 |
-1.78841 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.77421 |
-1.77418 |
icsd-639148-01-[NiHg4] |
-1.7598 |
-1.75997 |
icsd-108762-01-[Hg4Pt] |
-1.7598 |
-1.75997 |
icsd-424636-01-[MnGa4] |
-1.7598 |
-1.75997 |
icsd-97006-01-[InMg2] |
-1.72877 |
-1.72891 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.45679 |
-1.45352 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.771 |
6.319 |
6.319 |
6.319 |
90.0 |
90.0 |
90.0 |
DFT |
15.451 |
6.276 |
6.276 |
6.276 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.3 |
51.2 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
91.3 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
51.2 |
91.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.996 |
4.615 |
4.615 |
5.854 |
90.0 |
90.0 |
120.0 |
DFT |
17.631 |
4.608 |
4.608 |
5.754 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.4 |
66.3 |
16.8 |
0.0 |
0.0 |
0.0 |
66.3 |
123.4 |
16.8 |
0.0 |
0.0 |
0.0 |
16.8 |
16.8 |
88.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
28.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.232 |
2.946 |
2.946 |
4.318 |
90.0 |
90.0 |
120.0 |
DFT |
15.951 |
2.929 |
2.929 |
4.294 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
105.5 |
66.7 |
56.6 |
0.0 |
0.0 |
0.0 |
66.7 |
105.5 |
56.6 |
0.0 |
0.0 |
0.0 |
56.6 |
56.6 |
78.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.084 |
7.858 |
7.858 |
3.253 |
90.0 |
90.0 |
90.0 |
DFT |
19.741 |
7.868 |
7.868 |
3.189 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.7 |
41.9 |
39.6 |
0.0 |
0.0 |
17.0 |
41.9 |
72.7 |
39.6 |
0.0 |
0.0 |
-17.0 |
39.6 |
39.6 |
63.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.8 |
0.0 |
17.0 |
-17.0 |
0.0 |
0.0 |
0.0 |
27.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.578 |
3.748 |
3.748 |
7.734 |
90.0 |
90.0 |
90.0 |
DFT |
13.266 |
3.757 |
3.757 |
7.518 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
147.0 |
99.9 |
97.7 |
0.0 |
0.0 |
0.0 |
99.9 |
147.0 |
97.7 |
0.0 |
0.0 |
0.0 |
97.7 |
97.7 |
147.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
66.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
66.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
79.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.771 |
3.16 |
3.16 |
3.16 |
90.0 |
90.0 |
90.0 |
DFT |
15.42 |
3.136 |
3.136 |
3.136 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.3 |
51.2 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
91.3 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
51.2 |
91.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.891 |
4.228 |
4.228 |
4.228 |
90.0 |
90.0 |
90.0 |
DFT |
18.627 |
4.208 |
4.208 |
4.208 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
56.3 |
21.0 |
21.0 |
0.0 |
0.0 |
0.0 |
21.0 |
56.3 |
21.0 |
0.0 |
0.0 |
0.0 |
21.0 |
21.0 |
56.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.725 |
3.989 |
3.989 |
7.06 |
90.0 |
90.0 |
90.0 |
DFT |
18.754 |
3.979 |
3.979 |
7.107 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.0 |
63.9 |
40.6 |
0.0 |
0.0 |
0.0 |
63.9 |
93.0 |
40.6 |
0.0 |
0.0 |
0.0 |
40.6 |
40.6 |
104.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
45.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.437 |
3.76 |
3.76 |
15.21 |
90.0 |
90.0 |
90.0 |
DFT |
13.206 |
3.748 |
3.748 |
15.044 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
159.3 |
101.8 |
97.1 |
0.0 |
0.0 |
0.0 |
101.8 |
159.3 |
97.1 |
0.0 |
0.0 |
0.0 |
97.1 |
97.1 |
177.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
75.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.995 |
5.039 |
5.039 |
5.039 |
90.0 |
90.0 |
90.0 |
DFT |
15.833 |
5.022 |
5.022 |
5.022 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
109.4 |
76.0 |
76.0 |
0.0 |
0.0 |
0.0 |
76.0 |
109.4 |
76.0 |
0.0 |
0.0 |
0.0 |
76.0 |
76.0 |
109.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-35.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-35.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.209 |
7.177 |
7.177 |
3.341 |
90.0 |
90.0 |
90.0 |
DFT |
17.19 |
7.247 |
7.247 |
3.273 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
132.3 |
57.0 |
65.0 |
0.0 |
0.0 |
0.0 |
57.0 |
132.3 |
65.0 |
0.0 |
0.0 |
0.0 |
65.0 |
65.0 |
88.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
59.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
51.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.939 |
6.165 |
6.165 |
4.603 |
90.0 |
90.0 |
120.0 |
DFT |
18.605 |
6.025 |
6.025 |
4.735 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
69.4 |
38.8 |
49.3 |
0.0 |
0.0 |
0.0 |
38.8 |
69.4 |
49.3 |
0.0 |
0.0 |
0.0 |
49.3 |
49.3 |
96.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.469 |
2.764 |
13.078 |
7.204 |
90.0 |
90.0 |
90.0 |
DFT |
14.306 |
2.805 |
12.774 |
7.187 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
112.6 |
52.5 |
70.4 |
0.0 |
0.0 |
0.0 |
52.5 |
125.7 |
58.0 |
0.0 |
0.0 |
0.0 |
70.4 |
58.0 |
147.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-3.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-30.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.359 |
3.712 |
3.712 |
6.689 |
90.0 |
90.0 |
90.0 |
DFT |
15.056 |
3.699 |
3.699 |
6.6 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
88.2 |
73.3 |
57.3 |
0.0 |
0.0 |
0.0 |
73.3 |
88.2 |
57.3 |
0.0 |
0.0 |
0.0 |
57.3 |
57.3 |
118.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.536 |
5.37 |
5.37 |
4.336 |
90.0 |
90.0 |
120.0 |
DFT |
13.263 |
5.323 |
5.323 |
4.325 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
143.8 |
102.4 |
79.1 |
0.0 |
0.0 |
0.0 |
102.4 |
143.8 |
79.1 |
0.0 |
0.0 |
0.0 |
79.1 |
79.1 |
223.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.45 |
5.345 |
5.345 |
8.697 |
90.0 |
90.0 |
120.0 |
DFT |
13.29 |
5.332 |
5.332 |
8.637 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
165.8 |
91.6 |
66.9 |
0.0 |
0.0 |
0.0 |
91.6 |
165.8 |
66.9 |
0.0 |
0.0 |
0.0 |
66.9 |
66.9 |
209.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
35.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
37.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.815 |
7.726 |
7.726 |
3.102 |
90.0 |
90.0 |
120.0 |
DFT |
17.809 |
7.622 |
7.622 |
3.186 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
94.1 |
46.8 |
26.8 |
0.0 |
0.0 |
0.0 |
46.8 |
94.1 |
26.8 |
0.0 |
0.0 |
0.0 |
26.8 |
26.8 |
68.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
39.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.182 |
6.016 |
6.016 |
3.643 |
90.0 |
90.0 |
90.0 |
DFT |
12.953 |
5.884 |
5.884 |
3.741 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
142.9 |
64.4 |
102.1 |
0.0 |
0.0 |
-20.8 |
64.4 |
142.9 |
102.1 |
0.0 |
0.0 |
20.8 |
102.1 |
102.1 |
116.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
78.2 |
0.0 |
-20.8 |
20.8 |
0.0 |
0.0 |
0.0 |
43.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.5 |
5.277 |
5.277 |
9.206 |
90.0 |
90.0 |
120.0 |
DFT |
19.794 |
5.506 |
5.506 |
9.046 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.3 |
42.6 |
34.7 |
0.0 |
0.0 |
0.0 |
42.6 |
58.3 |
34.7 |
0.0 |
0.0 |
0.0 |
34.7 |
34.7 |
145.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-2487.4 |
-0.1 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.1 |
-2483.0 |
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 |
14.368 |
4.675 |
4.675 |
6.831 |
90.0 |
90.0 |
120.0 |
DFT |
14.116 |
4.66 |
4.66 |
6.755 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
162.2 |
78.7 |
66.8 |
0.0 |
0.0 |
0.0 |
78.7 |
162.2 |
66.8 |
0.0 |
0.0 |
0.0 |
66.8 |
66.8 |
224.3 |
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 |
41.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.606 |
6.016 |
6.016 |
6.016 |
90.0 |
90.0 |
90.0 |
DFT |
13.264 |
5.965 |
5.965 |
5.965 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.1 |
93.7 |
93.7 |
0.0 |
0.0 |
0.0 |
93.7 |
101.1 |
93.7 |
0.0 |
0.0 |
0.0 |
93.7 |
93.7 |
101.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
72.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.896 |
4.802 |
4.093 |
5.026 |
90.0 |
90.0 |
115.23 |
DFT |
14.055 |
4.328 |
4.328 |
5.198 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
88.1 |
40.6 |
60.1 |
0.0 |
0.0 |
0.8 |
40.6 |
106.4 |
70.8 |
0.0 |
0.0 |
-11.9 |
60.1 |
70.8 |
162.4 |
0.0 |
0.0 |
-6.5 |
0.0 |
0.0 |
0.0 |
38.2 |
-8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
-8.4 |
24.3 |
0.0 |
0.8 |
-11.9 |
-6.5 |
0.0 |
0.0 |
30.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
13.547 |
3.784 |
3.784 |
3.784 |
90.0 |
90.0 |
90.0 |
DFT |
13.289 |
3.76 |
3.76 |
3.76 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
154.7 |
67.1 |
67.1 |
0.0 |
0.0 |
0.0 |
67.1 |
154.7 |
67.1 |
0.0 |
0.0 |
0.0 |
67.1 |
67.1 |
154.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
65.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.016 |
2.968 |
2.968 |
8.395 |
90.0 |
90.0 |
120.0 |
DFT |
15.876 |
2.896 |
2.896 |
8.745 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.8 |
84.1 |
76.6 |
0.0 |
0.0 |
0.0 |
84.1 |
91.8 |
76.6 |
0.0 |
0.0 |
0.0 |
76.6 |
76.6 |
119.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
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 |
18.87 |
4.675 |
4.675 |
6.907 |
90.0 |
90.0 |
90.0 |
DFT |
18.63 |
4.33 |
4.33 |
7.949 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
96.1 |
3.7 |
42.0 |
0.0 |
0.0 |
0.0 |
3.7 |
96.1 |
42.0 |
0.0 |
0.0 |
0.0 |
42.0 |
42.0 |
42.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.3 |
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 |
15.633 |
6.394 |
8.736 |
2.799 |
90.0 |
90.0 |
90.0 |
DFT |
15.467 |
7.226 |
7.226 |
2.962 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.1 |
56.1 |
51.9 |
0.0 |
0.0 |
0.0 |
56.1 |
126.3 |
59.8 |
0.0 |
0.0 |
0.0 |
51.9 |
59.8 |
114.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.7 |
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 |
33.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
14.558 |
4.994 |
4.994 |
8.087 |
90.0 |
90.0 |
120.0 |
DFT |
14.33 |
4.961 |
4.961 |
8.066 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
141.6 |
68.1 |
53.7 |
0.0 |
0.0 |
0.0 |
68.1 |
141.6 |
53.7 |
0.0 |
0.0 |
0.0 |
53.7 |
53.7 |
121.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
36.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.91 |
5.03 |
5.03 |
7.357 |
90.0 |
90.0 |
120.0 |
DFT |
17.696 |
5.004 |
5.004 |
7.343 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
128.8 |
81.2 |
53.5 |
0.0 |
0.0 |
0.0 |
81.2 |
128.8 |
53.5 |
0.0 |
0.0 |
0.0 |
53.5 |
53.5 |
141.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-19.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.513 |
6.285 |
6.285 |
6.285 |
90.0 |
90.0 |
90.0 |
DFT |
15.327 |
6.259 |
6.259 |
6.259 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.9 |
73.7 |
73.7 |
0.0 |
0.0 |
0.0 |
73.7 |
91.9 |
73.7 |
0.0 |
0.0 |
0.0 |
73.7 |
73.7 |
91.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
54.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.868 |
6.062 |
6.062 |
9.485 |
90.0 |
90.0 |
120.0 |
DFT |
18.58 |
5.986 |
5.986 |
9.58 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.0 |
33.7 |
28.3 |
0.0 |
0.0 |
0.0 |
33.7 |
73.0 |
28.3 |
0.0 |
0.0 |
0.0 |
28.3 |
28.3 |
94.5 |
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 |
19.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.558 |
4.222 |
4.222 |
16.654 |
90.0 |
90.0 |
90.0 |
DFT |
18.715 |
4.201 |
4.201 |
16.971 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.9 |
52.6 |
63.4 |
0.0 |
0.0 |
0.0 |
52.6 |
89.9 |
63.4 |
0.0 |
0.0 |
0.0 |
63.4 |
63.4 |
103.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
46.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
15.771 |
3.16 |
3.16 |
3.16 |
90.0 |
90.0 |
90.0 |
DFT |
15.457 |
3.129 |
3.129 |
3.157 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
91.3 |
51.2 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
91.3 |
51.2 |
0.0 |
0.0 |
0.0 |
51.2 |
51.2 |
91.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
57.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.823 |
6.703 |
6.703 |
6.703 |
90.0 |
90.0 |
90.0 |
DFT |
18.367 |
6.648 |
6.648 |
6.648 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
37.5 |
41.4 |
41.4 |
0.0 |
0.0 |
0.0 |
41.4 |
37.5 |
41.4 |
0.0 |
0.0 |
0.0 |
41.4 |
41.4 |
37.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.2 |