pair-49 (Ga-Ag-2022-06-12)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Ga |
0.1111 |
-0.0259 |
icsd-97006-01-[InMg2] |
0.3333 |
-0.0339 |
icsd-58607-01-[Au2Ti] |
0.3333 |
-0.0339 |
icsd-58471-10-[CuZr2] |
0.3333 |
-0.0339 |
icsd-652553-01-[AlCr2-MoSi2] |
0.8333 |
-0.031 |
icsd-105521-10-[Al5W] |
1.0 |
0.0 |
Ag |
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-97006-01-[InMg2] |
-2.62775 |
-2.61218 |
icsd-69557-01-[CdI2(hP9)] |
-2.60944 |
-2.60917 |
icsd-659806-01-[GeTe(subcell)] |
-2.60864 |
-2.60415 |
icsd-639037-01-[HgIn] |
-2.60864 |
-2.60415 |
icsd-52294-01-[GeTe(supercell)] |
-2.60864 |
-2.60415 |
icsd-5258-10-[FeSi2] |
-2.60798 |
-2.6096 |
icsd-618702-01-[ScTe] |
-2.60747 |
-2.6027 |
icsd-611618-01-[TiAs] |
-2.60744 |
-2.60268 |
icsd-626692-01-[Nickeline-NiAs] |
-2.60617 |
-2.6016 |
icsd-168897-01-[LaI] |
-2.60617 |
-2.60161 |
icsd-167735-01-[Ru2B3] |
-2.605 |
-2.60466 |
icsd-659856-01-[LiPt] |
-2.60491 |
-2.61143 |
icsd-644708-01-[WC] |
-2.60479 |
-2.61141 |
icsd-100654-01-[BiSe] |
-2.6044 |
-2.60351 |
icsd-105521-01-[Al5W] |
-2.60111 |
-2.59016 |
icsd-629406-01-[Cu4Ti3] |
-2.60092 |
-2.58139 |
icsd-248490-01-[Pt2Si] |
-2.60089 |
-2.6009 |
icsd-638227-01-[Fluorite-CaF2] |
-2.60087 |
-2.60068 |
icsd-169457-01-[ZrH2] |
-2.60085 |
-2.60088 |
icsd-611176-10-[Fe2P] |
-2.59664 |
-2.58407 |
icsd-107998-01-[MoNi4] |
-2.59648 |
-2.60086 |
icsd-30446-10-[Fe2B] |
-2.59296 |
-2.59368 |
icsd-611457-01-[NbAs] |
-2.58929 |
-2.58732 |
icsd-105636-01-[PbU] |
-2.58928 |
-2.58732 |
icsd-42773-01-[IrGe4] |
-2.58814 |
-2.57711 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.58547 |
-2.58709 |
icsd-103995-01-[Ga3Ti2] |
-2.58404 |
-2.58217 |
icsd-155842-01-[Co5Fe11] |
-2.58353 |
-2.56437 |
icsd-69557-10-[CdI2(hP9)] |
-2.5826 |
-2.57994 |
icsd-635642-10-[Hg5Mn2] |
-2.58247 |
-2.55563 |
icsd-103995-10-[Ga3Ti2] |
-2.58143 |
-2.57772 |
icsd-16504-10-[CrSi2] |
-2.57984 |
-2.58791 |
icsd-609153-10-[AlPt3] |
-2.5798 |
-2.57853 |
icsd-648572-10-[CuInPt2] |
-2.57979 |
-2.57807 |
icsd-181127-01-[Auricupride-AuCu3] |
-2.57979 |
-2.57807 |
icsd-99787-01-[Fe3Pt] |
-2.57978 |
-2.57807 |
icsd-69199-10-[U3Si] |
-2.57971 |
-2.57836 |
icsd-420250-10-[LiPd2Tl] |
-2.57923 |
-2.58253 |
icsd-105191-10-[Al3Ti] |
-2.57923 |
-2.58253 |
icsd-640726-01-[CuSmP2] |
-2.57918 |
-2.58321 |
icsd-416747-10-[Al3Zr] |
-2.57917 |
-2.58322 |
icsd-643301-10-[Au3Cd] |
-2.57916 |
-2.58322 |
icsd-155842-10-[Co5Fe11] |
-2.57871 |
-2.57625 |
icsd-652553-10-[AlCr2-MoSi2] |
-2.57792 |
-2.5799 |
icsd-58471-01-[CuZr2] |
-2.57773 |
-2.57986 |
icsd-58607-10-[Au2Ti] |
-2.5777 |
-2.57987 |
icsd-420250-01-[LiPd2Tl] |
-2.57703 |
-2.57805 |
icsd-105191-01-[Al3Ti] |
-2.57701 |
-2.57805 |
icsd-629406-10-[Cu4Ti3] |
-2.57683 |
-2.574 |
icsd-640726-10-[CuSmP2] |
-2.57638 |
-2.57518 |
icsd-643301-01-[Au3Cd] |
-2.57638 |
-2.57518 |
icsd-416747-01-[Al3Zr] |
-2.57638 |
-2.57518 |
icsd-105726-01-[Pd5Ti3] |
-2.57612 |
-2.57343 |
icsd-105521-10-[Al5W] |
-2.57604 |
-2.57197 |
icsd-107998-10-[MoNi4] |
-2.57603 |
-2.57532 |
icsd-108707-01-[HgMn] |
-2.57569 |
-2.57492 |
icsd-59508-01-[AuCu] |
-2.57569 |
-2.57492 |
icsd-633467-01-[FeSe(tP2)] |
-2.57568 |
-2.57492 |
icsd-106325-01-[BiIn] |
-2.5754 |
-2.57451 |
icsd-649037-10-[Ni3Ti] |
-2.57533 |
-2.57368 |
icsd-42428-01-[Fe3Pt] |
-2.57527 |
-2.57478 |
icsd-104506-10-[Ni3Sn] |
-2.57489 |
-2.56768 |
icsd-260285-10-[UCl3] |
-2.57458 |
-2.56783 |
icsd-629380-01-[Al3Os2] |
-2.57415 |
-2.56822 |
icsd-629380-10-[Al3Os2] |
-2.57414 |
-2.57183 |
icsd-105948-01-[InNi2] |
-2.57302 |
-2.57872 |
icsd-161133-10-[Fe2Si(HT)] |
-2.57301 |
-2.57872 |
icsd-181127-10-[Auricupride-AuCu3] |
-2.57249 |
-2.57086 |
icsd-69199-01-[U3Si] |
-2.57248 |
-2.57091 |
icsd-609153-01-[AlPt3] |
-2.57248 |
-2.57082 |
icsd-99787-10-[Fe3Pt] |
-2.57248 |
-2.57086 |
icsd-648572-01-[CuInPt2] |
-2.57248 |
-2.57086 |
icsd-648748-01-[Pd4Se] |
-2.57226 |
-2.5789 |
icsd-649037-01-[Ni3Ti] |
-2.57192 |
-2.57719 |
icsd-104506-01-[Ni3Sn] |
-2.57172 |
-2.57958 |
icsd-260285-01-[UCl3] |
-2.57166 |
-2.5797 |
icsd-16504-01-[CrSi2] |
-2.56907 |
-2.56763 |
icsd-16606-10-[Nb3Te4] |
-2.56865 |
-2.5732 |
icsd-611176-01-[Fe2P] |
-2.56713 |
-2.58203 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-2.56574 |
-2.56574 |
icsd-102712-01-[CoU] |
-2.56531 |
-2.56309 |
icsd-58471-10-[CuZr2] |
-2.55989 |
-2.56207 |
icsd-652553-01-[AlCr2-MoSi2] |
-2.55974 |
-2.56206 |
icsd-610464-01-[PbClF/Cu2Sb] |
-2.55952 |
-2.55707 |
icsd-58607-01-[Au2Ti] |
-2.55951 |
-2.56204 |
icsd-650527-01-[CsCl] |
-2.55598 |
-2.54606 |
icsd-639227-01-[Si2U3] |
-2.55554 |
-2.55254 |
icsd-639879-10-[In5In4] |
-2.55519 |
-2.56476 |
icsd-59586-10-[Pd5Th3] |
-2.5546 |
-2.5673 |
icsd-105726-10-[Pd5Ti3] |
-2.55263 |
-2.55352 |
icsd-59586-01-[Pd5Th3] |
-2.55139 |
-2.54707 |
icsd-150584-01-[Fe13Ge3] |
-2.55134 |
-2.57406 |
icsd-189695-10-[CuHg2Ti] |
-2.54842 |
-2.56359 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-2.54842 |
-2.56359 |
icsd-185626-01-[Al3Ni2] |
-2.54807 |
-2.55734 |
icsd-618295-01-[MoC1-x] |
-2.54731 |
-2.54939 |
icsd-58745-10-[Fe6Ge6Mg] |
-2.5443 |
-2.52986 |
icsd-185626-10-[Al3Ni2] |
-2.54172 |
-2.55644 |
icsd-97006-10-[InMg2] |
-2.54165 |
-2.54384 |
icsd-189695-01-[CuHg2Ti] |
-2.54124 |
-2.55727 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-2.54124 |
-2.55727 |
icsd-659829-01-[Al2Li3] |
-2.53898 |
-2.56436 |
icsd-409859-01-[La2Sb] |
-2.53828 |
-2.53548 |
icsd-659829-10-[Al2Li3] |
-2.53808 |
-2.54688 |
icsd-55492-01-[BaPt] |
-2.53765 |
-2.53558 |
icsd-239-01-[Cu3Se2] |
-2.53551 |
-2.5425 |
icsd-639879-01-[In5In4] |
-2.53525 |
-2.53527 |
icsd-105948-10-[InNi2] |
-2.53321 |
-2.5324 |
icsd-161133-01-[Fe2Si(HT)] |
-2.5332 |
-2.5324 |
icsd-240119-01-[AlLi] |
-2.52952 |
-2.52653 |
icsd-103775-01-[NaTl] |
-2.52951 |
-2.52689 |
icsd-150584-10-[Fe13Ge3] |
-2.52885 |
-2.54697 |
icsd-610464-10-[PbClF/Cu2Sb] |
-2.52823 |
-2.52545 |
icsd-42773-10-[IrGe4] |
-2.52694 |
-2.54579 |
icsd-409859-10-[La2Sb] |
-2.52685 |
-2.52496 |
icsd-635642-01-[Hg5Mn2] |
-2.5264 |
-2.5162 |
icsd-30446-01-[Fe2B] |
-2.52586 |
-2.52532 |
icsd-655706-01-[Cu2Te(HT)] |
-2.52519 |
-2.52399 |
icsd-639227-10-[Si2U3] |
-2.52123 |
-2.52206 |
icsd-73839-01-[Ni3S2] |
-2.51815 |
-2.44842 |
icsd-648748-10-[Pd4Se] |
-2.50997 |
-2.51758 |
icsd-106786-01-[Hg2Pt] |
-2.50782 |
-2.49506 |
icsd-16606-01-[Nb3Te4] |
-2.50189 |
-2.51059 |
icsd-239-10-[Cu3Se2] |
-2.49685 |
-2.50034 |
icsd-262070-01-[AlLi(hP8)] |
-2.49544 |
-2.49823 |
icsd-161109-01-[CoSn] |
-2.48561 |
-2.48605 |
icsd-106786-10-[Hg2Pt] |
-2.48489 |
-2.49999 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-2.47625 |
-2.48071 |
icsd-638227-10-[Fluorite-CaF2] |
-2.47518 |
-2.47469 |
icsd-169457-10-[ZrH2] |
-2.47507 |
-2.47475 |
icsd-248490-10-[Pt2Si] |
-2.47506 |
-2.47475 |
icsd-246555-01-[Co2Nd] |
-2.46042 |
-2.44665 |
icsd-635208-10-[CoGa3] |
-2.45993 |
-2.4891 |
icsd-655706-10-[Cu2Te(HT)] |
-2.45947 |
-2.45877 |
icsd-5258-01-[FeSi2] |
-2.45362 |
-2.45543 |
icsd-73839-10-[Ni3S2] |
-2.44849 |
-2.45734 |
icsd-635208-01-[CoGa3] |
-2.43158 |
-2.44975 |
icsd-42472-01-[CoO] |
-2.41918 |
-2.41725 |
icsd-181788-01-[NaCl] |
-2.41917 |
-2.41715 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-2.41757 |
-2.41438 |
icsd-246555-10-[Co2Nd] |
-2.41377 |
-2.4145 |
icsd-424636-01-[MnGa4] |
-2.40936 |
-2.40446 |
icsd-108762-01-[Hg4Pt] |
-2.40936 |
-2.40446 |
icsd-639148-01-[NiHg4] |
-2.40936 |
-2.40446 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.40716 |
-2.40638 |
icsd-58745-01-[Fe6Ge6Mg] |
-2.39335 |
-2.40589 |
icsd-167735-10-[Ru2B3] |
-2.36503 |
-2.37307 |
icsd-639148-10-[NiHg4] |
-2.32385 |
-2.32339 |
icsd-108762-10-[Hg4Pt] |
-2.32385 |
-2.32339 |
icsd-424636-10-[MnGa4] |
-2.32385 |
-2.32339 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.644 |
6.56 |
6.56 |
6.56 |
90.0 |
90.0 |
90.0 |
DFT |
18.066 |
6.612 |
6.612 |
6.612 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.4 |
35.0 |
35.0 |
0.0 |
0.0 |
0.0 |
35.0 |
38.4 |
35.0 |
0.0 |
0.0 |
0.0 |
35.0 |
35.0 |
38.4 |
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 |
18.068 |
6.531 |
6.531 |
5.866 |
76.71 |
103.29 |
153.52 |
DFT |
18.972 |
4.796 |
4.796 |
5.714 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
89.9 |
60.1 |
58.2 |
-0.3 |
1.8 |
-3.1 |
60.1 |
77.7 |
60.5 |
0.3 |
-2.1 |
0.1 |
58.2 |
60.5 |
77.1 |
0.2 |
-0.9 |
0.6 |
-0.3 |
0.3 |
0.2 |
13.7 |
1.1 |
0.5 |
1.8 |
-2.1 |
-0.9 |
1.1 |
9.2 |
-1.1 |
-3.1 |
0.1 |
0.6 |
0.5 |
-1.1 |
9.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.468 |
2.965 |
2.965 |
4.589 |
90.0 |
90.0 |
120.0 |
DFT |
17.562 |
3.017 |
3.017 |
4.456 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.3 |
79.2 |
102.3 |
0.0 |
0.0 |
0.0 |
79.2 |
125.3 |
102.3 |
0.0 |
0.0 |
0.0 |
102.3 |
102.3 |
163.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.5 |
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 |
19.035 |
6.73 |
6.73 |
4.202 |
90.0 |
90.0 |
90.0 |
DFT |
18.418 |
6.541 |
6.541 |
4.304 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.5 |
61.0 |
57.0 |
0.0 |
0.0 |
2.5 |
61.0 |
75.5 |
57.0 |
0.0 |
0.0 |
-2.5 |
57.0 |
57.0 |
68.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.9 |
0.0 |
2.5 |
-2.5 |
0.0 |
0.0 |
0.0 |
6.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.016 |
4.163 |
4.163 |
8.318 |
90.0 |
90.0 |
90.0 |
DFT |
17.488 |
4.067 |
4.067 |
8.46 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.9 |
71.8 |
73.2 |
0.0 |
0.0 |
0.0 |
71.8 |
84.9 |
73.2 |
0.0 |
0.0 |
0.0 |
73.2 |
73.2 |
105.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.26 |
3.256 |
3.256 |
3.256 |
90.0 |
90.0 |
90.0 |
DFT |
17.974 |
3.3 |
3.3 |
3.3 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
18.4 |
36.8 |
36.8 |
0.0 |
0.0 |
0.0 |
36.8 |
18.4 |
36.8 |
0.0 |
0.0 |
0.0 |
36.8 |
36.8 |
18.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.736 |
4.216 |
4.216 |
4.216 |
90.0 |
90.0 |
90.0 |
DFT |
18.502 |
4.199 |
4.199 |
4.199 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
67.5 |
46.9 |
46.9 |
0.0 |
0.0 |
0.0 |
46.9 |
67.5 |
46.9 |
0.0 |
0.0 |
0.0 |
46.9 |
46.9 |
67.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.73 |
4.067 |
4.067 |
7.157 |
90.0 |
90.0 |
90.0 |
DFT |
18.771 |
3.909 |
3.909 |
7.37 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
34.3 |
36.9 |
42.8 |
0.0 |
0.0 |
0.0 |
36.9 |
34.3 |
42.8 |
0.0 |
0.0 |
0.0 |
42.8 |
42.8 |
62.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.791 |
4.168 |
4.168 |
16.39 |
90.0 |
90.0 |
90.0 |
DFT |
17.447 |
4.127 |
4.127 |
16.393 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
85.6 |
64.5 |
64.0 |
0.0 |
0.0 |
0.0 |
64.5 |
85.6 |
64.0 |
0.0 |
0.0 |
0.0 |
64.0 |
64.0 |
81.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.347 |
5.275 |
5.275 |
5.275 |
90.0 |
90.0 |
90.0 |
DFT |
17.816 |
5.224 |
5.224 |
5.224 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
73.5 |
59.9 |
59.9 |
0.0 |
0.0 |
0.0 |
59.9 |
73.5 |
59.9 |
0.0 |
0.0 |
0.0 |
59.9 |
59.9 |
73.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.801 |
8.093 |
8.093 |
2.871 |
90.0 |
90.0 |
90.0 |
DFT |
18.848 |
8.08 |
8.08 |
2.887 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.8 |
28193.8 |
32.4 |
0.0 |
0.0 |
0.0 |
28193.8 |
56337.7 |
27163.2 |
0.0 |
0.0 |
-1.1 |
32.4 |
27163.2 |
72.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.8 |
0.0 |
0.0 |
-1.1 |
0.0 |
0.0 |
0.0 |
4.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.693 |
5.415 |
9.827 |
6.619 |
103.09 |
119.26 |
85.66 |
DFT |
18.713 |
5.88 |
10.1 |
5.042 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71.7 |
41.6 |
37.7 |
-5.6 |
4.6 |
-1.5 |
41.6 |
68.8 |
35.7 |
1.0 |
1.5 |
0.5 |
37.7 |
35.7 |
56.2 |
-0.1 |
1.6 |
0.6 |
-5.6 |
1.0 |
-0.1 |
13.3 |
1.4 |
2.2 |
4.6 |
1.5 |
1.6 |
1.4 |
13.5 |
0.3 |
-1.5 |
0.5 |
0.6 |
2.2 |
0.3 |
17.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.886 |
2.966 |
13.786 |
7.874 |
90.0 |
90.0 |
90.0 |
DFT |
17.732 |
2.963 |
13.688 |
7.87 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
97.0 |
55.1 |
59.6 |
0.0 |
0.0 |
0.0 |
55.1 |
95.5 |
69.0 |
0.0 |
0.0 |
0.0 |
59.6 |
69.0 |
96.6 |
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 |
6.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.662 |
4.069 |
4.069 |
6.764 |
90.0 |
90.0 |
90.0 |
DFT |
18.432 |
4.018 |
4.018 |
6.851 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
68.0 |
48.8 |
47.7 |
0.0 |
0.0 |
0.0 |
48.8 |
68.0 |
47.7 |
0.0 |
0.0 |
0.0 |
47.7 |
47.7 |
110.2 |
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 |
23.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.557 |
5.859 |
5.859 |
4.725 |
90.0 |
90.0 |
120.0 |
DFT |
17.402 |
5.839 |
5.839 |
4.715 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
98.5 |
67.6 |
47.0 |
0.0 |
0.0 |
0.0 |
67.6 |
98.5 |
47.0 |
0.0 |
0.0 |
0.0 |
47.0 |
47.0 |
78.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.67 |
5.857 |
5.857 |
9.515 |
90.0 |
90.0 |
120.0 |
DFT |
17.418 |
5.831 |
5.831 |
9.463 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
99.0 |
66.5 |
50.4 |
0.0 |
0.0 |
0.0 |
66.5 |
99.0 |
50.4 |
0.0 |
0.0 |
0.0 |
50.4 |
50.4 |
93.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
16.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.885 |
3.176 |
13.617 |
7.862 |
90.0 |
90.0 |
90.0 |
DFT |
18.459 |
3.045 |
13.815 |
7.898 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
53.2 |
54.0 |
54.0 |
0.0 |
0.0 |
0.0 |
54.0 |
75.0 |
58.2 |
0.0 |
0.0 |
0.0 |
54.0 |
58.2 |
75.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.863 |
6.569 |
6.569 |
4.139 |
90.0 |
90.0 |
90.0 |
DFT |
17.534 |
6.428 |
6.428 |
4.243 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
101.5 |
67.4 |
69.8 |
0.0 |
0.0 |
-7.1 |
67.4 |
101.5 |
69.8 |
0.0 |
0.0 |
7.1 |
69.8 |
69.8 |
80.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
30.6 |
0.0 |
-7.1 |
7.1 |
0.0 |
0.0 |
0.0 |
26.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.592 |
5.475 |
5.92 |
8.795 |
90.0 |
90.0 |
128.5 |
DFT |
18.94 |
5.706 |
5.706 |
8.06 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
59.3 |
42.4 |
53.3 |
0.0 |
0.0 |
10.7 |
42.4 |
52.0 |
47.7 |
0.0 |
0.0 |
5.8 |
53.3 |
47.7 |
80.2 |
0.0 |
0.0 |
1.5 |
0.0 |
0.0 |
0.0 |
15.4 |
6.3 |
0.0 |
0.0 |
0.0 |
0.0 |
6.3 |
16.8 |
0.0 |
10.7 |
5.8 |
1.5 |
0.0 |
0.0 |
9.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.793 |
5.03 |
5.03 |
7.309 |
90.0 |
90.0 |
120.0 |
DFT |
17.794 |
4.989 |
4.989 |
7.431 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
108.8 |
75.7 |
58.3 |
0.0 |
0.0 |
0.0 |
75.7 |
108.8 |
58.3 |
0.0 |
0.0 |
0.0 |
58.3 |
58.3 |
115.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-25.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-25.7 |
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 |
18.249 |
6.634 |
6.634 |
6.634 |
90.0 |
90.0 |
90.0 |
DFT |
17.526 |
6.545 |
6.545 |
6.545 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
39.3 |
53.9 |
53.9 |
0.0 |
0.0 |
0.0 |
53.9 |
39.3 |
53.9 |
0.0 |
0.0 |
0.0 |
53.9 |
53.9 |
39.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.211 |
4.565 |
4.565 |
5.723 |
90.0 |
90.0 |
120.0 |
DFT |
17.527 |
4.602 |
4.602 |
5.735 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
93.4 |
66.6 |
53.1 |
0.0 |
0.0 |
0.0 |
66.6 |
93.4 |
53.1 |
0.0 |
0.0 |
0.0 |
53.1 |
53.1 |
147.8 |
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 |
13.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.774 |
4.143 |
4.143 |
4.143 |
90.0 |
90.0 |
90.0 |
DFT |
17.472 |
4.119 |
4.119 |
4.119 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
84.9 |
67.3 |
67.3 |
0.0 |
0.0 |
0.0 |
67.3 |
84.9 |
67.3 |
0.0 |
0.0 |
0.0 |
67.3 |
67.3 |
84.9 |
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 |
27.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.607 |
2.956 |
2.956 |
9.306 |
90.0 |
90.0 |
120.0 |
DFT |
17.652 |
3.013 |
3.013 |
8.98 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
121.1 |
74.4 |
97.8 |
0.0 |
0.0 |
0.0 |
74.4 |
121.1 |
97.8 |
0.0 |
0.0 |
0.0 |
97.8 |
97.8 |
149.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
23.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.126 |
4.303 |
4.303 |
8.263 |
90.0 |
90.0 |
90.0 |
DFT |
18.399 |
4.225 |
4.225 |
8.246 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.5 |
48.0 |
54.5 |
0.0 |
0.0 |
0.0 |
48.0 |
57.5 |
54.5 |
0.0 |
0.0 |
0.0 |
54.5 |
54.5 |
83.0 |
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 |
0.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.49 |
6.924 |
6.924 |
3.856 |
90.0 |
90.0 |
90.0 |
DFT |
18.121 |
7.071 |
7.071 |
3.624 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.7 |
81.0 |
60.1 |
0.0 |
0.0 |
0.0 |
81.0 |
75.7 |
60.1 |
0.0 |
0.0 |
0.0 |
60.1 |
60.1 |
82.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
18.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.694 |
5.084 |
5.084 |
9.485 |
90.0 |
90.0 |
120.0 |
DFT |
19.601 |
5.543 |
5.543 |
8.839 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
125.1 |
72.9 |
68.8 |
0.0 |
0.0 |
0.0 |
72.9 |
125.1 |
68.8 |
0.0 |
0.0 |
0.0 |
68.8 |
68.8 |
117.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.516 |
5.027 |
5.027 |
7.614 |
90.0 |
90.0 |
120.0 |
DFT |
18.004 |
4.931 |
4.931 |
7.695 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.3 |
45.2 |
43.7 |
0.0 |
0.0 |
0.0 |
45.2 |
70.3 |
43.7 |
0.0 |
0.0 |
0.0 |
43.7 |
43.7 |
66.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-11.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
12.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.841 |
6.705 |
6.705 |
6.705 |
90.0 |
90.0 |
90.0 |
DFT |
18.29 |
6.639 |
6.639 |
6.639 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
29.4 |
60.4 |
60.4 |
0.0 |
0.0 |
0.0 |
60.4 |
29.4 |
60.4 |
0.0 |
0.0 |
0.0 |
60.4 |
60.4 |
29.4 |
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 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.921 |
5.829 |
5.829 |
10.29 |
90.0 |
90.0 |
120.0 |
DFT |
18.597 |
5.951 |
5.951 |
9.703 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
71784.1 |
9921.2 |
26384.3 |
0.0 |
0.0 |
20442.8 |
9921.2 |
39.4 |
49.2 |
0.0 |
0.0 |
8760.0 |
26384.3 |
49.2 |
51.3 |
0.0 |
0.0 |
-6950.3 |
0.0 |
0.0 |
0.0 |
1.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
1.3 |
0.0 |
20442.8 |
8760.0 |
-6950.3 |
0.0 |
0.0 |
14739.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.006 |
4.253 |
4.253 |
16.811 |
90.0 |
90.0 |
90.0 |
DFT |
18.455 |
4.197 |
4.197 |
16.767 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.3 |
45.4 |
44.6 |
0.0 |
0.0 |
0.0 |
45.4 |
60.3 |
44.6 |
0.0 |
0.0 |
0.0 |
44.6 |
44.6 |
69.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
3.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.78 |
3.024 |
3.024 |
3.888 |
90.0 |
90.0 |
90.0 |
DFT |
17.752 |
2.926 |
2.926 |
4.147 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
79.5 |
48.3 |
42.7 |
0.0 |
0.0 |
0.0 |
48.3 |
79.5 |
42.7 |
0.0 |
0.0 |
0.0 |
42.7 |
42.7 |
65.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
14.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.08 |
6.849 |
6.849 |
6.849 |
90.0 |
90.0 |
90.0 |
DFT |
18.679 |
6.686 |
6.686 |
6.686 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
65.3 |
71.4 |
71.4 |
0.0 |
0.0 |
0.0 |
71.4 |
65.3 |
71.4 |
0.0 |
0.0 |
0.0 |
71.4 |
71.4 |
65.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |