gtinv-441 (Na-Si-2022-07-21)¶
Energy distribution
Convex hull (formation energy)
Stable structures
Composition |
Formation energy (eV/atom) |
Structure |
---|---|---|
0.0 |
0.0 |
Na |
0.6 |
-0.0164 |
icsd-239-10-[Cu3Se2] |
1.0 |
0.0 |
Si |
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] |
-3.79523 |
-3.79286 |
icsd-97006-10-[InMg2] |
-3.68219 |
-3.68228 |
icsd-167735-10-[Ru2B3] |
-3.67543 |
-3.67515 |
icsd-107998-10-[MoNi4] |
-3.55527 |
-3.55655 |
icsd-42773-10-[IrGe4] |
-3.52978 |
-3.53107 |
icsd-150584-10-[Fe13Ge3] |
-3.47155 |
-3.47404 |
icsd-648748-10-[Pd4Se] |
-3.46283 |
-3.46322 |
icsd-105521-10-[Al5W] |
-3.46083 |
-3.46088 |
icsd-104506-01-[Ni3Sn] |
-3.41368 |
-3.41261 |
icsd-260285-01-[UCl3] |
-3.41356 |
-3.41244 |
icsd-649037-01-[Ni3Ti] |
-3.34375 |
-3.3431 |
icsd-610464-10-[PbClF/Cu2Sb] |
-3.30702 |
-3.30745 |
icsd-625334-01-[Laves(2H)-MgZn2] |
-3.26944 |
-3.26856 |
icsd-246555-10-[Co2Nd] |
-3.2694 |
-3.26937 |
icsd-611176-01-[Fe2P] |
-3.2545 |
-3.26172 |
icsd-69199-01-[U3Si] |
-3.25284 |
-3.25298 |
icsd-609153-01-[AlPt3] |
-3.25282 |
-3.25292 |
icsd-648572-01-[CuInPt2] |
-3.25282 |
-3.25204 |
icsd-99787-10-[Fe3Pt] |
-3.25282 |
-3.25204 |
icsd-181127-10-[Auricupride-AuCu3] |
-3.25282 |
-3.25204 |
icsd-416747-01-[Al3Zr] |
-3.23999 |
-3.24123 |
icsd-640726-10-[CuSmP2] |
-3.23999 |
-3.24123 |
icsd-643301-01-[Au3Cd] |
-3.23998 |
-3.24123 |
icsd-655706-10-[Cu2Te(HT)] |
-3.23854 |
-3.23841 |
icsd-420250-01-[LiPd2Tl] |
-3.23165 |
-3.23178 |
icsd-105191-01-[Al3Ti] |
-3.23165 |
-3.23178 |
icsd-239-10-[Cu3Se2] |
-3.18275 |
-3.18114 |
icsd-409859-10-[La2Sb] |
-3.16711 |
-3.16741 |
icsd-635642-01-[Hg5Mn2] |
-3.16666 |
-3.16724 |
icsd-58607-10-[Au2Ti] |
-3.16269 |
-3.16256 |
icsd-652553-10-[AlCr2-MoSi2] |
-3.16269 |
-3.16256 |
icsd-58471-01-[CuZr2] |
-3.16268 |
-3.16255 |
icsd-169457-10-[ZrH2] |
-3.16043 |
-3.16162 |
icsd-189695-01-[CuHg2Ti] |
-3.1334 |
-3.13495 |
icsd-188260-10-[Heusler-AlCu2Mn] |
-3.1334 |
-3.13495 |
icsd-59586-01-[Pd5Th3] |
-3.12574 |
-3.12498 |
icsd-155842-10-[Co5Fe11] |
-3.12205 |
-3.11913 |
icsd-5258-01-[FeSi2] |
-3.11977 |
-3.11842 |
icsd-16504-01-[CrSi2] |
-3.01358 |
-3.01243 |
icsd-69557-10-[CdI2(hP9)] |
-3.00611 |
-3.0065 |
icsd-105726-01-[Pd5Ti3] |
-3.00004 |
-3.00004 |
icsd-189711-01-[Heusler(alloy)-AlLiSi] |
-2.9716 |
-2.97109 |
icsd-629380-10-[Al3Os2] |
-2.90871 |
-2.90868 |
icsd-629406-10-[Cu4Ti3] |
-2.8744 |
-2.8737 |
icsd-103995-01-[Ga3Ti2] |
-2.86562 |
-2.86558 |
icsd-635208-10-[CoGa3] |
-2.84445 |
-2.84584 |
icsd-73839-10-[Ni3S2] |
-2.83307 |
-2.83364 |
icsd-424636-10-[MnGa4] |
-2.82881 |
-2.82885 |
icsd-108762-10-[Hg4Pt] |
-2.82881 |
-2.82885 |
icsd-639148-10-[NiHg4] |
-2.82881 |
-2.82885 |
icsd-30446-01-[Fe2B] |
-2.8143 |
-2.81451 |
icsd-105948-01-[InNi2] |
-2.79946 |
-2.79978 |
icsd-161133-10-[Fe2Si(HT)] |
-2.79946 |
-2.79978 |
icsd-659829-01-[Al2Li3] |
-2.79118 |
-2.79294 |
icsd-16606-01-[Nb3Te4] |
-2.73217 |
-2.73426 |
icsd-639879-10-[In5In4] |
-2.68505 |
-2.68534 |
icsd-639227-10-[Si2U3] |
-2.6622 |
-2.66201 |
icsd-102712-01-[CoU] |
-2.65577 |
-2.65497 |
icsd-55492-01-[BaPt] |
-2.62514 |
-2.62755 |
icsd-262070-01-[AlLi(hP8)] |
-2.6218 |
-2.62192 |
icsd-639879-01-[In5In4] |
-2.61496 |
-2.61409 |
icsd-59508-01-[AuCu] |
-2.5757 |
-2.57494 |
icsd-633467-01-[FeSe(tP2)] |
-2.5757 |
-2.57494 |
icsd-108707-01-[HgMn] |
-2.5757 |
-2.57494 |
icsd-106325-01-[BiIn] |
-2.57567 |
-2.57509 |
icsd-42428-01-[Fe3Pt] |
-2.57564 |
-2.57378 |
icsd-618295-01-[MoC1-x] |
-2.52222 |
-2.52205 |
icsd-611457-01-[NbAs] |
-2.50392 |
-2.50407 |
icsd-105636-01-[PbU] |
-2.50392 |
-2.50407 |
icsd-638227-10-[Fluorite-CaF2] |
-2.49413 |
-2.49363 |
icsd-248490-10-[Pt2Si] |
-2.49413 |
-2.49394 |
icsd-106786-10-[Hg2Pt] |
-2.4866 |
-2.48696 |
icsd-103775-01-[NaTl] |
-2.48575 |
-2.48595 |
icsd-240119-01-[AlLi] |
-2.48575 |
-2.48569 |
icsd-16606-10-[Nb3Te4] |
-2.47328 |
-2.47825 |
icsd-100654-01-[BiSe] |
-2.44261 |
-2.44277 |
icsd-185626-10-[Al3Ni2] |
-2.4385 |
-2.43874 |
icsd-644708-01-[WC] |
-2.40932 |
-2.40927 |
icsd-659856-01-[LiPt] |
-2.40932 |
-2.40927 |
icsd-626692-01-[Nickeline-NiAs] |
-2.40311 |
-2.4022 |
icsd-168897-01-[LaI] |
-2.40311 |
-2.4022 |
icsd-611618-01-[TiAs] |
-2.40267 |
-2.40148 |
icsd-618702-01-[ScTe] |
-2.40267 |
-2.40148 |
icsd-52294-01-[GeTe(supercell)] |
-2.40157 |
-2.40076 |
icsd-639037-01-[HgIn] |
-2.40157 |
-2.40076 |
icsd-659806-01-[GeTe(subcell)] |
-2.40157 |
-2.40076 |
icsd-650527-01-[CsCl] |
-2.37294 |
-2.37302 |
icsd-629406-01-[Cu4Ti3] |
-2.37191 |
-2.37395 |
icsd-103995-10-[Ga3Ti2] |
-2.34097 |
-2.34088 |
icsd-639227-01-[Si2U3] |
-2.33589 |
-2.33556 |
icsd-635060-01-[Fersilicite-FeSi] |
-2.30399 |
-2.30422 |
icsd-239-01-[Cu3Se2] |
-2.28484 |
-2.28491 |
icsd-659829-10-[Al2Li3] |
-2.25013 |
-2.25202 |
icsd-629380-01-[Al3Os2] |
-2.23415 |
-2.23343 |
icsd-185626-01-[Al3Ni2] |
-2.20979 |
-2.20868 |
icsd-59586-10-[Pd5Th3] |
-2.19223 |
-2.1904 |
icsd-105726-10-[Pd5Ti3] |
-2.15146 |
-2.1512 |
icsd-73839-01-[Ni3S2] |
-2.13505 |
-2.1347 |
icsd-30446-10-[Fe2B] |
-2.11292 |
-2.11298 |
icsd-611176-10-[Fe2P] |
-2.04745 |
-2.04496 |
icsd-106786-01-[Hg2Pt] |
-2.02674 |
-2.02587 |
icsd-5258-10-[FeSi2] |
-2.00222 |
-2.0023 |
icsd-652553-01-[AlCr2-MoSi2] |
-1.99889 |
-1.99852 |
icsd-58471-10-[CuZr2] |
-1.99887 |
-1.99854 |
icsd-58607-01-[Au2Ti] |
-1.99879 |
-1.99858 |
icsd-16504-10-[CrSi2] |
-1.94896 |
-1.94922 |
icsd-105948-10-[InNi2] |
-1.94142 |
-1.94188 |
icsd-161133-01-[Fe2Si(HT)] |
-1.94142 |
-1.94188 |
icsd-655706-01-[Cu2Te(HT)] |
-1.93771 |
-1.93808 |
icsd-161109-01-[CoSn] |
-1.93014 |
-1.92995 |
icsd-155842-01-[Co5Fe11] |
-1.91517 |
-1.91639 |
icsd-181788-01-[NaCl] |
-1.91341 |
-1.91317 |
icsd-42472-01-[CoO] |
-1.91341 |
-1.91328 |
icsd-635642-10-[Hg5Mn2] |
-1.90734 |
-1.90756 |
icsd-69557-01-[CdI2(hP9)] |
-1.89932 |
-1.89954 |
icsd-610464-01-[PbClF/Cu2Sb] |
-1.89444 |
-1.89358 |
icsd-409859-01-[La2Sb] |
-1.89148 |
-1.89183 |
icsd-635208-01-[CoGa3] |
-1.88061 |
-1.87764 |
icsd-420250-10-[LiPd2Tl] |
-1.81505 |
-1.81513 |
icsd-105191-10-[Al3Ti] |
-1.81505 |
-1.81513 |
icsd-189695-10-[CuHg2Ti] |
-1.80835 |
-1.80896 |
icsd-188260-01-[Heusler-AlCu2Mn] |
-1.80835 |
-1.80896 |
icsd-169457-01-[ZrH2] |
-1.80476 |
-1.80437 |
icsd-248490-01-[Pt2Si] |
-1.80467 |
-1.80434 |
icsd-638227-01-[Fluorite-CaF2] |
-1.80467 |
-1.80435 |
icsd-104506-10-[Ni3Sn] |
-1.77694 |
-1.7762 |
icsd-260285-10-[UCl3] |
-1.77694 |
-1.77621 |
icsd-416747-10-[Al3Zr] |
-1.77307 |
-1.773 |
icsd-640726-01-[CuSmP2] |
-1.77306 |
-1.773 |
icsd-643301-10-[Au3Cd] |
-1.77305 |
-1.773 |
icsd-649037-10-[Ni3Ti] |
-1.76162 |
-1.76077 |
icsd-625334-10-[Laves(2H)-MgZn2] |
-1.74319 |
-1.74304 |
icsd-99787-01-[Fe3Pt] |
-1.73639 |
-1.73619 |
icsd-181127-01-[Auricupride-AuCu3] |
-1.73638 |
-1.73619 |
icsd-648572-10-[CuInPt2] |
-1.73638 |
-1.73619 |
icsd-609153-10-[AlPt3] |
-1.73638 |
-1.73614 |
icsd-69199-10-[U3Si] |
-1.73633 |
-1.73607 |
icsd-648748-01-[Pd4Se] |
-1.71751 |
-1.71712 |
icsd-246555-01-[Co2Nd] |
-1.70352 |
-1.70379 |
icsd-189711-10-[Heusler(alloy)-AlLiSi] |
-1.68891 |
-1.68891 |
icsd-107998-01-[MoNi4] |
-1.68795 |
-1.68772 |
icsd-424636-01-[MnGa4] |
-1.6873 |
-1.68733 |
icsd-108762-01-[Hg4Pt] |
-1.6873 |
-1.68733 |
icsd-639148-01-[NiHg4] |
-1.6873 |
-1.68733 |
icsd-42773-01-[IrGe4] |
-1.64124 |
-1.64327 |
icsd-150584-01-[Fe13Ge3] |
-1.62052 |
-1.62096 |
icsd-167735-01-[Ru2B3] |
-1.55499 |
-1.55453 |
icsd-105521-01-[Al5W] |
-1.53748 |
-1.53746 |
icsd-97006-01-[InMg2] |
-1.38942 |
-1.38977 |
icsd-58745-10-[Fe6Ge6Mg] |
-1.15234 |
-1.15487 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.637 |
6.798 |
6.798 |
6.798 |
90.0 |
90.0 |
90.0 |
DFT |
19.598 |
6.794 |
6.794 |
6.794 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
75.9 |
24.7 |
24.7 |
0.0 |
0.0 |
0.0 |
24.7 |
75.9 |
24.7 |
0.0 |
0.0 |
0.0 |
24.7 |
24.7 |
75.9 |
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 |
22.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.402 |
5.688 |
5.228 |
5.962 |
90.0 |
77.08 |
117.36 |
DFT |
23.894 |
5.155 |
5.155 |
6.23 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.0 |
38.6 |
21.3 |
-0.9 |
-1.5 |
3.1 |
38.6 |
60.6 |
16.9 |
-2.5 |
-5.1 |
-11.6 |
21.3 |
16.9 |
61.7 |
-1.3 |
-2.5 |
3.3 |
-0.9 |
-2.5 |
-1.3 |
8.1 |
3.0 |
1.2 |
-1.5 |
-5.1 |
-2.5 |
3.0 |
12.4 |
1.7 |
3.1 |
-11.6 |
3.3 |
1.2 |
1.7 |
12.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.72 |
2.804 |
2.804 |
4.76 |
90.0 |
90.0 |
90.0 |
DFT |
19.725 |
3.026 |
3.026 |
4.974 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.1 |
26.5 |
20.8 |
0.0 |
0.0 |
0.0 |
26.5 |
60.1 |
20.8 |
0.0 |
0.0 |
0.0 |
20.8 |
20.8 |
131.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
26.51 |
7.201 |
7.201 |
5.113 |
90.0 |
90.0 |
90.0 |
DFT |
25.876 |
7.123 |
7.123 |
5.1 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
27.2 |
19.6 |
12.0 |
0.0 |
0.0 |
-9.9 |
19.6 |
27.2 |
12.0 |
0.0 |
0.0 |
9.9 |
12.0 |
12.0 |
29.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.5 |
0.0 |
-9.9 |
9.9 |
0.0 |
0.0 |
0.0 |
11.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.556 |
3.981 |
3.981 |
8.357 |
90.0 |
90.0 |
90.0 |
DFT |
16.576 |
3.979 |
3.979 |
8.376 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
76.7 |
80.5 |
52.0 |
0.0 |
0.0 |
0.0 |
80.5 |
76.7 |
52.0 |
0.0 |
0.0 |
0.0 |
52.0 |
52.0 |
135.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
48.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.561 |
3.452 |
3.452 |
3.452 |
90.0 |
90.0 |
90.0 |
DFT |
20.242 |
3.434 |
3.434 |
3.434 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
26.6 |
43.9 |
43.9 |
0.0 |
0.0 |
0.0 |
43.9 |
26.6 |
43.9 |
0.0 |
0.0 |
0.0 |
43.9 |
43.9 |
26.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
33.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.286 |
4.659 |
4.659 |
4.659 |
90.0 |
90.0 |
90.0 |
DFT |
25.252 |
4.657 |
4.657 |
4.657 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
11.6 |
20.7 |
20.7 |
0.0 |
0.0 |
0.0 |
20.7 |
11.6 |
20.7 |
0.0 |
0.0 |
0.0 |
20.7 |
20.7 |
11.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.9 |
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 |
22.245 |
5.064 |
2.974 |
8.861 |
90.0 |
90.0 |
90.0 |
DFT |
25.142 |
4.124 |
4.124 |
8.868 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
58.8 |
0.1 |
34.0 |
0.0 |
0.0 |
0.0 |
0.1 |
60.6 |
13.0 |
0.0 |
0.0 |
0.0 |
34.0 |
13.0 |
65.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-8953.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
20.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
11.1 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
19.807 |
3.781 |
4.029 |
20.839 |
86.66 |
90.0 |
90.0 |
DFT |
16.508 |
3.988 |
3.988 |
16.604 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
48.4 |
29.2 |
17.7 |
-1.6 |
0.0 |
0.0 |
29.2 |
68.5 |
22.8 |
-1.9 |
0.0 |
0.0 |
17.7 |
22.8 |
36.8 |
-6.2 |
0.0 |
0.0 |
-1.6 |
-1.9 |
-6.2 |
19.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.6 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
8.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.274 |
5.542 |
5.542 |
5.542 |
90.0 |
90.0 |
90.0 |
DFT |
21.426 |
5.555 |
5.555 |
5.555 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-82684.5 |
41374.1 |
41374.1 |
-29701.4 |
0.0 |
29705.3 |
41374.1 |
-82684.5 |
41374.1 |
29705.3 |
-29701.4 |
0.0 |
41374.1 |
41374.1 |
-82684.5 |
0.0 |
29705.3 |
-29701.4 |
-29701.4 |
29705.3 |
0.0 |
-118816.4 |
0.0 |
0.0 |
0.0 |
-29701.4 |
29705.3 |
0.0 |
-118817.5 |
0.0 |
29705.3 |
0.0 |
-29701.4 |
0.0 |
0.0 |
-118816.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
23.33 |
8.173 |
8.173 |
3.492 |
90.0 |
90.0 |
90.0 |
DFT |
23.44 |
8.215 |
8.215 |
3.474 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
61.3 |
44.0 |
29.6 |
0.0 |
0.0 |
0.0 |
44.0 |
61.3 |
29.6 |
0.0 |
0.0 |
0.0 |
29.6 |
29.6 |
42.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
41.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.493 |
6.697 |
6.697 |
5.251 |
90.0 |
90.0 |
120.0 |
DFT |
25.39 |
6.636 |
6.636 |
5.327 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
47.7 |
31.0 |
20.2 |
0.0 |
0.0 |
0.0 |
31.0 |
47.7 |
20.2 |
0.0 |
0.0 |
0.0 |
20.2 |
20.2 |
48.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
9.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
8.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.305 |
3.904 |
14.766 |
6.964 |
90.0 |
90.0 |
90.0 |
DFT |
22.472 |
3.915 |
14.612 |
7.07 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
78.5 |
33.8 |
48.6 |
0.0 |
0.0 |
0.0 |
33.8 |
85.2 |
50.7 |
0.0 |
0.0 |
0.0 |
48.6 |
50.7 |
101.8 |
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 |
9.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.785 |
4.248 |
4.248 |
6.912 |
90.0 |
90.0 |
90.0 |
DFT |
20.778 |
4.292 |
4.292 |
6.769 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
33.3 |
26.9 |
26.8 |
0.0 |
0.0 |
0.0 |
26.9 |
33.3 |
26.8 |
0.0 |
0.0 |
0.0 |
26.8 |
26.8 |
67.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
10.6 |
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 |
19.707 |
6.151 |
6.151 |
4.471 |
90.0 |
90.0 |
111.28 |
DFT |
19.454 |
6.274 |
6.274 |
4.565 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
70.4 |
41.5 |
22.2 |
0.0 |
0.0 |
4.4 |
41.5 |
82.2 |
30.7 |
0.0 |
0.0 |
10.7 |
22.2 |
30.7 |
79.0 |
0.0 |
0.0 |
10.9 |
0.0 |
0.0 |
0.0 |
20.5 |
0.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.9 |
19.8 |
0.0 |
4.4 |
10.7 |
10.9 |
0.0 |
0.0 |
24.2 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.096 |
5.937 |
5.937 |
8.96 |
90.0 |
90.0 |
120.0 |
DFT |
17.433 |
5.96 |
5.96 |
9.066 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
98.4 |
36.4 |
39.5 |
0.0 |
0.0 |
0.0 |
36.4 |
98.4 |
39.5 |
0.0 |
0.0 |
0.0 |
39.5 |
39.5 |
164.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
38.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
31.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.428 |
8.839 |
8.839 |
2.983 |
90.0 |
90.0 |
120.0 |
DFT |
22.4 |
8.823 |
8.823 |
2.991 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
57.5 |
25.8 |
4.0 |
0.0 |
0.0 |
0.0 |
25.8 |
57.5 |
4.0 |
0.0 |
0.0 |
0.0 |
4.0 |
4.0 |
62.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
4.5 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
15.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.277 |
7.194 |
7.194 |
3.338 |
90.0 |
90.0 |
90.0 |
DFT |
17.289 |
7.202 |
7.202 |
3.333 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
121.0 |
26.2 |
33.5 |
0.0 |
0.0 |
-16.0 |
26.2 |
121.0 |
33.5 |
0.0 |
0.0 |
16.0 |
33.5 |
33.5 |
125.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.7 |
0.0 |
-16.0 |
16.0 |
0.0 |
0.0 |
0.0 |
15.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.884 |
5.237 |
6.536 |
9.335 |
90.0 |
90.0 |
103.57 |
DFT |
23.697 |
5.669 |
5.669 |
10.219 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
36.7 |
20.2 |
17.6 |
0.0 |
0.0 |
-0.4 |
20.2 |
55.6 |
25.1 |
0.0 |
0.0 |
-5.2 |
17.6 |
25.1 |
42.1 |
0.0 |
0.0 |
-1.9 |
0.0 |
0.0 |
0.0 |
16.3 |
-0.8 |
0.0 |
0.0 |
0.0 |
0.0 |
-0.8 |
-5.7 |
0.0 |
-0.4 |
-5.2 |
-1.9 |
0.0 |
0.0 |
8.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.018 |
8.75 |
8.618 |
3.499 |
94.01 |
82.08 |
120.51 |
DFT |
22.557 |
5.97 |
5.97 |
6.577 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
123.4 |
24.9 |
37.4 |
0.0 |
-0.6 |
0.0 |
24.9 |
82.2 |
28.9 |
0.0 |
2.1 |
0.0 |
37.4 |
28.9 |
78.0 |
0.0 |
8.1 |
0.0 |
0.0 |
0.0 |
0.0 |
19.1 |
0.0 |
0.7 |
-0.6 |
2.1 |
8.1 |
0.0 |
23.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.7 |
0.0 |
12.9 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.267 |
6.513 |
6.513 |
6.513 |
90.0 |
90.0 |
90.0 |
DFT |
17.01 |
6.481 |
6.481 |
6.481 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
45.2 |
71.9 |
71.9 |
0.0 |
0.0 |
0.0 |
71.9 |
45.2 |
71.9 |
0.0 |
0.0 |
0.0 |
71.9 |
71.9 |
45.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-33.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.177 |
6.48 |
3.567 |
5.448 |
90.0 |
90.0 |
105.98 |
DFT |
18.199 |
4.728 |
4.728 |
5.641 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.6 |
26.6 |
49.6 |
0.0 |
0.0 |
6.6 |
26.6 |
92.9 |
36.7 |
0.0 |
0.0 |
-16.7 |
49.6 |
36.7 |
136.7 |
0.0 |
0.0 |
4.0 |
0.0 |
0.0 |
0.0 |
34.3 |
-2.2 |
0.0 |
0.0 |
0.0 |
0.0 |
-2.2 |
27.2 |
0.0 |
6.6 |
-16.7 |
4.0 |
0.0 |
0.0 |
13.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
16.538 |
4.044 |
4.044 |
4.044 |
90.0 |
90.0 |
90.0 |
DFT |
16.487 |
4.04 |
4.04 |
4.04 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
72.1 |
47.5 |
47.5 |
0.0 |
0.0 |
0.0 |
47.5 |
72.1 |
47.5 |
0.0 |
0.0 |
0.0 |
47.5 |
47.5 |
72.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.72 |
2.804 |
2.804 |
9.52 |
90.0 |
90.0 |
90.0 |
DFT |
19.685 |
3.015 |
3.015 |
10.001 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.1 |
26.5 |
20.8 |
0.0 |
0.0 |
0.0 |
26.5 |
60.1 |
20.8 |
0.0 |
0.0 |
0.0 |
20.8 |
20.8 |
131.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.383 |
4.619 |
4.619 |
9.141 |
90.0 |
90.0 |
90.0 |
DFT |
24.226 |
4.659 |
4.659 |
8.928 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.9 |
26.2 |
22.9 |
0.0 |
0.0 |
0.0 |
26.2 |
38.9 |
22.9 |
0.0 |
0.0 |
0.0 |
22.9 |
22.9 |
43.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
17.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
13.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
21.313 |
8.959 |
8.959 |
2.656 |
90.0 |
90.0 |
90.0 |
DFT |
21.087 |
8.921 |
8.921 |
2.65 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
-58.1 |
-9826.0 |
17.3 |
0.0 |
0.0 |
0.0 |
-9826.0 |
413984.7 |
80991.6 |
0.0 |
0.0 |
0.0 |
17.3 |
80991.6 |
90.7 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
2.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
24.5 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
17.281 |
5.301 |
5.301 |
8.522 |
90.0 |
90.0 |
120.0 |
DFT |
17.385 |
5.266 |
5.266 |
8.687 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
110.3 |
23.2 |
38.6 |
0.0 |
0.0 |
0.0 |
23.2 |
110.3 |
38.6 |
0.0 |
0.0 |
0.0 |
38.6 |
38.6 |
108.9 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
27.2 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
43.6 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.148 |
7.847 |
3.754 |
8.157 |
76.7 |
97.45 |
103.84 |
DFT |
23.613 |
5.459 |
5.459 |
8.233 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
42.1 |
27.3 |
28.6 |
-0.6 |
-1.5 |
-3.7 |
27.3 |
53.2 |
27.0 |
0.5 |
0.9 |
0.9 |
28.6 |
27.0 |
48.4 |
1.3 |
5.3 |
-0.1 |
-0.6 |
0.5 |
1.3 |
9.2 |
-0.2 |
0.3 |
-1.5 |
0.9 |
5.3 |
-0.2 |
8.3 |
-1.7 |
-3.7 |
0.9 |
-0.1 |
0.3 |
-1.7 |
13.8 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
20.208 |
6.864 |
6.864 |
6.864 |
90.0 |
90.0 |
90.0 |
DFT |
20.237 |
6.867 |
6.867 |
6.867 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
43.3 |
39.8 |
39.8 |
0.0 |
0.0 |
0.0 |
39.8 |
43.3 |
39.8 |
0.0 |
0.0 |
0.0 |
39.8 |
39.8 |
43.3 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-153.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-153.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
-153.4 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
24.873 |
6.474 |
6.474 |
10.475 |
90.0 |
90.0 |
114.99 |
DFT |
25.267 |
6.602 |
6.602 |
10.711 |
90.0 |
90.0 |
120.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
38.1 |
21.9 |
18.7 |
0.0 |
0.0 |
5.1 |
21.9 |
46.3 |
21.3 |
0.0 |
0.0 |
3.4 |
18.7 |
21.3 |
57.0 |
0.0 |
0.0 |
2.7 |
0.0 |
0.0 |
0.0 |
12.0 |
4.7 |
0.0 |
0.0 |
0.0 |
0.0 |
4.7 |
7.7 |
0.0 |
5.1 |
3.4 |
2.7 |
0.0 |
0.0 |
8.7 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
25.856 |
5.725 |
5.725 |
12.917 |
90.0 |
90.0 |
102.28 |
DFT |
24.768 |
4.582 |
4.582 |
18.874 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
55.0 |
30.2 |
32.0 |
0.0 |
0.0 |
-6.9 |
30.2 |
48.6 |
29.3 |
0.0 |
0.0 |
-8.1 |
32.0 |
29.3 |
85.1 |
0.0 |
0.0 |
-6.2 |
0.0 |
0.0 |
0.0 |
25742.9 |
23232.5 |
0.0 |
0.0 |
0.0 |
0.0 |
23232.5 |
20744.0 |
0.0 |
-6.9 |
-8.1 |
-6.2 |
0.0 |
0.0 |
8.3 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
18.72 |
2.804 |
2.804 |
4.76 |
90.0 |
90.0 |
90.0 |
DFT |
18.668 |
2.802 |
2.802 |
4.756 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
60.1 |
26.5 |
20.8 |
0.0 |
0.0 |
0.0 |
26.5 |
60.1 |
20.8 |
0.0 |
0.0 |
0.0 |
20.8 |
20.8 |
131.1 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
26.4 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
32.0 |
V (A^3/atom) |
a (A) |
b (A) |
c (A) |
alpha |
beta |
gamma |
|
---|---|---|---|---|---|---|---|
MLP |
22.979 |
7.164 |
7.164 |
7.164 |
90.0 |
90.0 |
90.0 |
DFT |
24.32 |
7.301 |
7.301 |
7.301 |
90.0 |
90.0 |
90.0 |
1 |
2 |
3 |
4 |
5 |
6 |
---|---|---|---|---|---|
15.8 |
7.7 |
7.7 |
0.0 |
0.0 |
0.0 |
7.7 |
15.8 |
7.7 |
0.0 |
0.0 |
0.0 |
7.7 |
7.7 |
15.8 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
22.6 |