pair-50 (Al-Ge-2022-06-12)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Al
1.0	0.0	Ge

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 structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-185626-10-[Al3Ni2]	-3.46709	-3.47431
icsd-248490-10-[Pt2Si]	-3.45281	-3.45322
icsd-638227-10-[Fluorite-CaF2]	-3.4528	-3.45256
icsd-169457-10-[ZrH2]	-3.45277	-3.45327
icsd-185626-01-[Al3Ni2]	-3.43762	-3.45947
icsd-239-01-[Cu3Se2]	-3.43664	-3.44378
icsd-167735-10-[Ru2B3]	-3.43443	-3.43961
icsd-611176-01-[Fe2P]	-3.43282	-3.43171
icsd-635060-01-[Fersilicite-FeSi]	-3.42461	-3.42237
icsd-648748-10-[Pd4Se]	-3.42091	-3.42527
icsd-59586-01-[Pd5Th3]	-3.41892	-3.41395
icsd-655706-10-[Cu2Te(HT)]	-3.41848	-3.41935
icsd-30446-10-[Fe2B]	-3.41753	-3.41841
icsd-30446-01-[Fe2B]	-3.41668	-3.41816
icsd-239-10-[Cu3Se2]	-3.41558	-3.41451
icsd-55492-01-[BaPt]	-3.41537	-3.41642
icsd-629406-10-[Cu4Ti3]	-3.41453	-3.41147
icsd-97006-10-[InMg2]	-3.41378	-3.40545
icsd-409859-01-[La2Sb]	-3.41366	-3.41458
icsd-5258-01-[FeSi2]	-3.41347	-3.4139
icsd-58471-01-[CuZr2]	-3.41239	-3.41064
icsd-652553-10-[AlCr2-MoSi2]	-3.41232	-3.4106
icsd-58607-10-[Au2Ti]	-3.41229	-3.41058
icsd-106786-10-[Hg2Pt]	-3.4112	-3.41267
icsd-42773-10-[IrGe4]	-3.41103	-3.44261
icsd-42472-01-[CoO]	-3.41057	-3.41318
icsd-181788-01-[NaCl]	-3.41053	-3.41295
icsd-610464-01-[PbClF/Cu2Sb]	-3.41025	-3.40514
icsd-105726-01-[Pd5Ti3]	-3.40895	-3.41077
icsd-103995-01-[Ga3Ti2]	-3.40871	-3.4067
icsd-633467-01-[FeSe(tP2)]	-3.40837	-3.4075
icsd-106325-01-[BiIn]	-3.40833	-3.40819
icsd-108707-01-[HgMn]	-3.40831	-3.40749
icsd-59508-01-[AuCu]	-3.40831	-3.4075
icsd-42428-01-[Fe3Pt]	-3.40814	-3.40765
icsd-240119-01-[AlLi]	-3.40768	-3.4043
icsd-629406-01-[Cu4Ti3]	-3.40761	-3.41198
icsd-416747-10-[Al3Zr]	-3.40683	-3.40249
icsd-643301-10-[Au3Cd]	-3.40682	-3.40249
icsd-629380-10-[Al3Os2]	-3.40682	-3.40773
icsd-640726-01-[CuSmP2]	-3.40681	-3.40249
icsd-107998-01-[MoNi4]	-3.40649	-3.40997
icsd-58607-01-[Au2Ti]	-3.40611	-3.40564
icsd-652553-01-[AlCr2-MoSi2]	-3.40608	-3.4056
icsd-58471-10-[CuZr2]	-3.40603	-3.40557
icsd-105726-10-[Pd5Ti3]	-3.40552	-3.40646
icsd-105521-01-[Al5W]	-3.40514	-3.40252
icsd-16504-01-[CrSi2]	-3.40496	-3.40189
icsd-103995-10-[Ga3Ti2]	-3.4045	-3.40462
icsd-102712-01-[CoU]	-3.40437	-3.39197
icsd-105636-01-[PbU]	-3.40412	-3.40425
icsd-611457-01-[NbAs]	-3.40393	-3.40422
icsd-69557-01-[CdI2(hP9)]	-3.40373	-3.40364
icsd-105521-10-[Al5W]	-3.40369	-3.39872
icsd-105191-10-[Al3Ti]	-3.40253	-3.4027
icsd-420250-10-[LiPd2Tl]	-3.40253	-3.40271
icsd-69557-10-[CdI2(hP9)]	-3.40235	-3.40435
icsd-100654-01-[BiSe]	-3.40215	-3.4043
icsd-107998-10-[MoNi4]	-3.40187	-3.40433
icsd-73839-01-[Ni3S2]	-3.40098	-3.42894
icsd-648572-10-[CuInPt2]	-3.40051	-3.40011
icsd-181127-01-[Auricupride-AuCu3]	-3.40051	-3.40011
icsd-609153-10-[AlPt3]	-3.40051	-3.40055
icsd-99787-01-[Fe3Pt]	-3.40049	-3.40011
icsd-155842-10-[Co5Fe11]	-3.40044	-3.40191
icsd-69199-10-[U3Si]	-3.4004	-3.40039
icsd-629380-01-[Al3Os2]	-3.39958	-3.39854
icsd-16606-10-[Nb3Te4]	-3.39914	-3.39651
icsd-104506-01-[Ni3Sn]	-3.3987	-3.39919
icsd-260285-01-[UCl3]	-3.3987	-3.39947
icsd-416747-01-[Al3Zr]	-3.39781	-3.39796
icsd-640726-10-[CuSmP2]	-3.3978	-3.39795
icsd-643301-01-[Au3Cd]	-3.39773	-3.39796
icsd-16504-10-[CrSi2]	-3.39742	-3.3965
icsd-409859-10-[La2Sb]	-3.39699	-3.39828
icsd-649037-10-[Ni3Ti]	-3.39691	-3.39386
icsd-639879-01-[In5In4]	-3.39648	-3.39501
icsd-105191-01-[Al3Ti]	-3.39642	-3.39777
icsd-420250-01-[LiPd2Tl]	-3.39634	-3.39778
icsd-648572-01-[CuInPt2]	-3.39593	-3.39553
icsd-99787-10-[Fe3Pt]	-3.39593	-3.39553
icsd-181127-10-[Auricupride-AuCu3]	-3.39593	-3.39553
icsd-69199-01-[U3Si]	-3.39591	-3.39536
icsd-609153-01-[AlPt3]	-3.39591	-3.3954
icsd-52294-01-[GeTe(supercell)]	-3.3956	-3.39853
icsd-659806-01-[GeTe(subcell)]	-3.39552	-3.39859
icsd-639037-01-[HgIn]	-3.39552	-3.39859
icsd-649037-01-[Ni3Ti]	-3.39546	-3.39467
icsd-610464-10-[PbClF/Cu2Sb]	-3.39469	-3.40077
icsd-611618-01-[TiAs]	-3.39466	-3.39503
icsd-618702-01-[ScTe]	-3.39466	-3.39504
icsd-635642-01-[Hg5Mn2]	-3.39445	-3.42146
icsd-639227-10-[Si2U3]	-3.39444	-3.39764
icsd-168897-01-[LaI]	-3.39303	-3.39137
icsd-626692-01-[Nickeline-NiAs]	-3.39301	-3.39135
icsd-260285-10-[UCl3]	-3.39164	-3.38367
icsd-104506-10-[Ni3Sn]	-3.39145	-3.3843
icsd-105948-01-[InNi2]	-3.39031	-3.3909
icsd-161133-10-[Fe2Si(HT)]	-3.39031	-3.3909
icsd-161133-01-[Fe2Si(HT)]	-3.38857	-3.38424
icsd-105948-10-[InNi2]	-3.38857	-3.38424
icsd-659856-01-[LiPt]	-3.38827	-3.3885
icsd-644708-01-[WC]	-3.38821	-3.38848
icsd-167735-01-[Ru2B3]	-3.38695	-3.38618
icsd-155842-01-[Co5Fe11]	-3.38621	-3.37956
icsd-650527-01-[CsCl]	-3.38583	-3.38695
icsd-189695-01-[CuHg2Ti]	-3.38498	-3.38242
icsd-188260-10-[Heusler-AlCu2Mn]	-3.38497	-3.38242
icsd-150584-10-[Fe13Ge3]	-3.38455	-3.38596
icsd-639879-10-[In5In4]	-3.38283	-3.38757
icsd-611176-10-[Fe2P]	-3.38108	-3.37844
icsd-106786-01-[Hg2Pt]	-3.37956	-3.38075
icsd-59586-10-[Pd5Th3]	-3.37799	-3.37884
icsd-618295-01-[MoC1-x]	-3.37772	-3.37724
icsd-97006-01-[InMg2]	-3.37227	-3.37518
icsd-639227-01-[Si2U3]	-3.36891	-3.36983
icsd-659829-01-[Al2Li3]	-3.36213	-3.36424
icsd-16606-01-[Nb3Te4]	-3.3601	-3.36141
icsd-103775-01-[NaTl]	-3.35814	-3.34212
icsd-73839-10-[Ni3S2]	-3.34713	-3.36253
icsd-659829-10-[Al2Li3]	-3.34586	-3.34561
icsd-189695-10-[CuHg2Ti]	-3.34463	-3.33418
icsd-188260-01-[Heusler-AlCu2Mn]	-3.34463	-3.33418
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.33191	-3.32877
icsd-655706-01-[Cu2Te(HT)]	-3.3249	-3.32623
icsd-42773-01-[IrGe4]	-3.32393	-3.34101
icsd-58745-01-[Fe6Ge6Mg]	-3.32124	-3.31583
icsd-639148-10-[NiHg4]	-3.31929	-3.32
icsd-108762-10-[Hg4Pt]	-3.31929	-3.32
icsd-424636-10-[MnGa4]	-3.31929	-3.32
icsd-248490-01-[Pt2Si]	-3.31813	-3.31777
icsd-169457-01-[ZrH2]	-3.31812	-3.31782
icsd-638227-01-[Fluorite-CaF2]	-3.31812	-3.31787
icsd-150584-01-[Fe13Ge3]	-3.3178	-3.33365
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.31229	-3.31057
icsd-635642-10-[Hg5Mn2]	-3.31192	-3.31416
icsd-58745-10-[Fe6Ge6Mg]	-3.30903	-3.31727
icsd-648748-01-[Pd4Se]	-3.30593	-3.30962
icsd-625334-10-[Laves(2H)-MgZn2]	-3.30297	-3.30205
icsd-161109-01-[CoSn]	-3.30262	-3.30607
icsd-635208-10-[CoGa3]	-3.29233	-3.29584
icsd-246555-01-[Co2Nd]	-3.28239	-3.28241
icsd-625334-01-[Laves(2H)-MgZn2]	-3.27783	-3.27933
icsd-5258-10-[FeSi2]	-3.26469	-3.26535
icsd-262070-01-[AlLi(hP8)]	-3.26349	-3.26448
icsd-246555-10-[Co2Nd]	-3.24281	-3.24042
icsd-635208-01-[CoGa3]	-3.20584	-3.17771
icsd-424636-01-[MnGa4]	-3.06382	-3.06419
icsd-108762-01-[Hg4Pt]	-3.06382	-3.06419
icsd-639148-01-[NiHg4]	-3.06382	-3.06419

Lattice parameters (CoU(Ba)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.04	6.609	6.609	6.609	90.0	90.0	90.0
DFT	18.141	6.621	6.621	6.621	90.0	90.0	90.0

Elastic constants (CoU(Ba)(x=0.50))

1	2	3	4	5	6
71.0	63.2	63.2	0.0	0.0	0.0
63.2	71.0	63.2	0.0	0.0	0.0
63.2	63.2	71.0	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
0.0	0.0	0.0	0.0	0.0	4.8

Lattice parameters (InNi2(B82)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.667	5.901	3.626	5.501	90.0	90.0	107.89
DFT	17.663	4.696	4.696	5.548	90.0	90.0	120.0

Elastic constants (InNi2(B82)(x=0.33))

1	2	3	4	5	6
87.6	50.8	34.9	0.0	0.0	-10.1
50.8	77.6	40.0	0.0	0.0	13.7
34.9	40.0	110.4	0.0	0.0	-1.8
0.0	0.0	0.0	11.4	-0.5	0.0
0.0	0.0	0.0	-0.5	9.9	0.0
-10.1	13.7	-1.8	0.0	0.0	23.8

Lattice parameters (WC(Bh)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.543	2.967	2.967	4.996	90.0	90.0	122.54
DFT	17.942	2.936	2.936	4.806	90.0	90.0	120.0

Elastic constants (WC(Bh)(x=0.50))

1	2	3	4	5	6
81.3	63.9	61.6	0.0	0.0	-10.2
63.9	80.0	69.7	0.0	0.0	9.2
61.6	69.7	144.7	0.0	0.0	6.4
0.0	0.0	0.0	7.4	1.6	0.0
0.0	0.0	0.0	1.6	5.4	0.0
-10.2	9.2	6.4	0.0	0.0	17.4

Lattice parameters (MoNi4(D1a)(x=0.20))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.211	6.519	6.519	4.05	90.0	90.0	90.0
DFT	17.037	6.459	6.459	4.084	90.0	90.0	90.0

Elastic constants (MoNi4(D1a)(x=0.20))

1	2	3	4	5	6
91.4	59.0	49.8	0.0	0.0	-1.0
59.0	91.4	49.8	0.0	0.0	1.0
49.8	49.8	69.7	0.0	0.0	0.0
0.0	0.0	0.0	25.2	0.0	0.0
0.0	0.0	0.0	0.0	25.2	0.0
-1.0	1.0	0.0	0.0	0.0	17.4

Lattice parameters (Al3Ti(D022)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.037	3.939	3.939	9.818	90.0	90.0	90.0
DFT	18.836	4.073	4.073	9.084	90.0	90.0	90.0

Elastic constants (Al3Ti(D022)(x=0.75))

1	2	3	4	5	6
43913.7	21988.5	77264.8	0.0	0.0	-79519.8
21988.5	108.0	65.0	0.0	0.0	0.0
77264.8	65.0	111.2	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
-79519.8	0.0	0.0	0.0	0.0	48.6

Lattice parameters (CsCl(B2)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.695	3.283	3.283	3.283	90.0	90.0	90.0
DFT	18.006	3.302	3.302	3.302	90.0	90.0	90.0

Elastic constants (CsCl(B2)(x=0.50))

1	2	3	4	5	6
78.0	114.8	114.8	0.0	0.0	0.0
114.8	78.0	114.8	0.0	0.0	0.0
114.8	114.8	78.0	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
0.0	0.0	0.0	0.0	0.0	3.9

Lattice parameters (AuCu3(L12)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.418	4.115	4.115	4.115	90.0	90.0	90.0
DFT	17.241	4.101	4.101	4.101	90.0	90.0	90.0

Elastic constants (AuCu3(L12)(x=0.25))

1	2	3	4	5	6
69.5	33.8	33.8	0.0	0.0	0.0
33.8	69.5	33.8	0.0	0.0	0.0
33.8	33.8	69.5	0.0	0.0	0.0
0.0	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	0.0
0.0	0.0	0.0	0.0	0.0	17.4

Lattice parameters (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.837	3.959	3.959	6.829	90.0	90.0	90.0
DFT	17.924	3.917	3.917	7.009	90.0	90.0	90.0

Elastic constants (Cu2Sb(C38)(x=0.33))

1	2	3	4	5	6
81.3	64.2	42.2	0.0	0.0	0.0
64.2	81.3	42.2	0.0	0.0	0.0
42.2	42.2	105.6	0.0	0.0	0.0
0.0	0.0	0.0	-112.8	0.0	0.0
0.0	0.0	0.0	0.0	-114.2	0.0
0.0	0.0	0.0	0.0	0.0	35.2

Lattice parameters (Al3Zr(D023)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.074	3.942	3.942	19.64	90.0	90.0	90.0
DFT	18.832	4.065	4.065	18.239	90.0	90.0	90.0

Elastic constants (Al3Zr(D023)(x=0.75))

1	2	3	4	5	6
31098.7	31070.9	59872.3	0.0	0.0	-63653.2
31070.9	31098.7	59872.3	0.0	0.0	-63653.2
59872.3	59872.3	93.7	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
-63653.2	-63653.2	0.0	0.0	0.0	45.5

Lattice parameters (FeSi(B20)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.57	5.452	5.485	4.968	90.0	90.0	90.0
DFT	18.752	5.313	5.313	5.313	90.0	90.0	90.0

Elastic constants (FeSi(B20)(x=0.50))

1	2	3	4	5	6
87.7	41.6	34.6	0.0	0.0	0.0
41.6	130.1	91.5	0.0	0.0	0.0
34.6	91.5	166.9	0.0	0.0	0.0
0.0	0.0	0.0	30.0	0.0	0.0
0.0	0.0	0.0	0.0	21.3	0.0
0.0	0.0	0.0	0.0	0.0	17.1

Lattice parameters (Si2U3(D5a)(x=0.40))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.78	7.222	7.222	3.601	90.0	90.0	90.0
DFT	18.292	7.713	7.713	3.075	90.0	90.0	90.0

Elastic constants (Si2U3(D5a)(x=0.40))

1	2	3	4	5	6
-59.5	168.3	45.3	0.0	0.0	0.0
168.3	-59.4	45.3	0.0	0.0	0.0
45.3	45.3	87.3	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	12.0

Lattice parameters (Ni3Sn(D019)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.605	5.729	9.924	4.954	90.0	90.0	90.0
DFT	17.337	5.796	9.906	4.832	90.0	90.0	90.0

Elastic constants (Ni3Sn(D019)(x=0.25))

1	2	3	4	5	6
80.3	50.5	32.1	0.0	0.0	0.0
50.5	80.3	32.1	0.0	0.0	0.0
32.1	32.1	82.0	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	14.9

Lattice parameters (Fe2P(C22)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.983	2.888	11.547	10.245	90.0	90.0	90.0
DFT	18.978	2.969	11.546	9.964	90.0	90.0	90.0

Elastic constants (Fe2P(C22)(x=0.67))

1	2	3	4	5	6
91.5	53.3	53.2	0.0	0.0	0.0
53.3	101.1	75.3	0.0	0.0	0.0
53.2	75.3	76.5	0.0	0.0	0.0
0.0	0.0	0.0	28.5	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
0.0	0.0	0.0	0.0	0.0	5.0

Lattice parameters (Cu2Sb(C38)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.705	4.129	4.129	6.935	90.0	90.0	90.0
DFT	19.348	3.853	3.853	7.819	90.0	90.0	90.0

Elastic constants (Cu2Sb(C38)(x=0.67))

1	2	3	4	5	6
61.4	17.6	42.6	0.0	0.0	0.0
17.6	61.4	42.6	0.0	0.0	0.0
42.6	42.6	96.0	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	19.6

Lattice parameters (Ni3Sn(D019)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.62	5.316	7.786	4.926	90.0	90.0	133.06
DFT	18.687	5.894	5.894	4.969	90.0	90.0	120.0

Elastic constants (Ni3Sn(D019)(x=0.75))

1	2	3	4	5	6
157.3	13.1	52.5	0.0	0.0	0.0
13.1	153.7	88.8	0.0	0.0	0.0
52.5	88.8	218.9	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	35.7	0.0
0.0	0.0	0.0	0.0	0.0	25.3

Lattice parameters (Ni3Ti(D024)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.926	5.695	5.734	12.106	76.49	118.06	119.77
DFT	18.788	5.941	5.941	9.836	90.0	90.0	120.0

Elastic constants (Ni3Ti(D024)(x=0.75))

1	2	3	4	5	6
166.1	80.8	17.9	0.0	0.0	0.0
80.8	162.0	21.6	0.0	0.0	0.0
17.9	21.6	124.9	0.0	0.0	0.0
0.0	0.0	0.0	23.8	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	36.1

Lattice parameters (Fe2P(C22)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.901	3.019	12.218	8.734	90.0	90.0	90.0
DFT	17.671	2.867	13.927	7.965	90.0	90.0	90.0

Elastic constants (Fe2P(C22)(x=0.33))

1	2	3	4	5	6
62.1	48.6	61.5	0.0	0.0	0.0
48.6	86.7	50.5	0.0	0.0	0.0
61.5	50.5	81.3	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	14.7	0.0
0.0	0.0	0.0	0.0	0.0	15.0

Lattice parameters (MoNi4(D1a)(x=0.80))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.389	7.771	7.298	3.598	90.0	90.0	92.03
DFT	18.97	6.985	6.985	3.888	90.0	90.0	90.0

Elastic constants (MoNi4(D1a)(x=0.80))

1	2	3	4	5	6
104.7	54.1	55.8	0.0	0.0	-0.7
54.1	86.2	63.8	0.0	0.0	-7.3
55.8	63.8	125.8	0.0	0.0	-8.8
0.0	0.0	0.0	43.0	-7.6	0.0
0.0	0.0	0.0	-7.6	45.2	0.0
-0.7	-7.3	-8.8	0.0	0.0	22.0

Lattice parameters (MgZn2(C14)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.531	6.724	6.724	7.934	90.0	90.0	144.09
DFT	18.422	5.457	5.457	8.571	90.0	90.0	120.0

Elastic constants (MgZn2(C14)(x=0.33))

1	2	3	4	5	6
76.7	58.0	55.0	0.0	0.0	0.4
58.0	79.5	56.3	0.0	0.0	0.6
55.0	56.3	86.7	0.0	0.0	0.5
0.0	0.0	0.0	21.2	5.7	0.0
0.0	0.0	0.0	5.7	5.5	0.0
0.4	0.6	0.5	0.0	0.0	10.0

Lattice parameters (CrSi2(C40)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.739	5.06	5.06	7.606	90.0	90.0	120.0
DFT	18.539	5.059	5.059	7.529	90.0	90.0	120.0

Elastic constants (CrSi2(C40)(x=0.67))

1	2	3	4	5	6
63.3	50.8	50.6	0.0	0.0	0.0
50.8	63.3	50.6	0.0	0.0	0.0
50.6	50.6	82.0	0.0	0.0	0.0
0.0	0.0	0.0	-2.8	0.0	0.0
0.0	0.0	0.0	0.0	-2.8	0.0
0.0	0.0	0.0	0.0	0.0	6.3

Lattice parameters (AlCu2Mn(L21)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.051	6.61	6.61	6.61	90.0	90.0	90.0
DFT	18.819	6.703	6.703	6.703	90.0	90.0	90.0

Elastic constants (AlCu2Mn(L21)(x=0.75))

1	2	3	4	5	6
51.5	71.3	71.3	0.0	0.0	0.0
71.3	51.5	71.3	0.0	0.0	0.0
71.3	71.3	51.5	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	11.9

Lattice parameters (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.407	4.804	4.804	5.525	90.0	90.0	120.0
DFT	18.64	4.732	4.732	5.768	90.0	90.0	120.0

Elastic constants (InNi2(B82)(x=0.67))

1	2	3	4	5	6
61.7	41.9	15.8	0.0	0.0	0.0
41.9	61.7	15.8	0.0	0.0	0.0
15.8	15.8	78.3	0.0	0.0	0.0
0.0	0.0	0.0	-2.4	0.0	0.0
0.0	0.0	0.0	0.0	-2.4	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Lattice parameters (AuCu3(L12)(x=0.75))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.788	4.22	4.22	4.22	90.0	90.0	90.0
DFT	18.798	4.221	4.221	4.221	90.0	90.0	90.0

Elastic constants (AuCu3(L12)(x=0.75))

1	2	3	4	5	6
32.0	38.6	38.6	0.0	0.0	0.0
38.6	32.0	38.6	0.0	0.0	0.0
38.6	38.6	32.0	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Lattice parameters (NiAs(B81)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.044	2.948	2.948	9.587	90.0	90.0	120.0
DFT	18.091	2.96	2.96	9.536	90.0	90.0	120.0

Elastic constants (NiAs(B81)(x=0.50))

1	2	3	4	5	6
82.3	74.1	69.9	0.0	0.0	0.0
74.1	82.3	69.9	0.0	0.0	0.0
69.9	69.9	112.8	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	4.1

Lattice parameters (Al3Ti(D022)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.24	4.046	4.046	8.425	90.0	90.0	90.0
DFT	17.192	4.065	4.065	8.323	90.0	90.0	90.0

Elastic constants (Al3Ti(D022)(x=0.25))

1	2	3	4	5	6
59.6	39.1	66.1	0.0	0.0	0.0
39.1	59.6	66.1	0.0	0.0	0.0
66.1	66.1	113.2	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	27.9

Lattice parameters (Si2U3(D5a)(x=0.60))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.903	7.917	7.917	3.016	90.0	90.0	90.0
DFT	18.6	7.815	7.815	3.046	90.0	90.0	90.0

Elastic constants (Si2U3(D5a)(x=0.60))

1	2	3	4	5	6
20789.0	10398.8	44510.5	0.0	0.0	-3.3
10398.8	68.9	40.9	0.0	0.0	4.3
44510.5	40.9	71.1	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
-3.3	4.3	0.0	0.0	0.0	5.0

Lattice parameters (MgZn2(C14)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.686	6.817	6.817	6.167	90.0	90.0	120.0
DFT	20.099	5.943	5.943	7.886	90.0	90.0	120.0

Elastic constants (MgZn2(C14)(x=0.67))

1	2	3	4	5	6
80.7	61.9	52.0	0.0	0.0	0.0
61.9	80.7	52.0	0.0	0.0	0.0
52.0	52.0	46.8	0.0	0.0	0.0
0.0	0.0	0.0	-7.4	0.0	0.0
0.0	0.0	0.0	0.0	-7.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

Lattice parameters (CrSi2(C40)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.853	4.943	4.943	7.593	90.0	90.0	120.0
DFT	17.527	4.979	4.979	7.349	90.0	90.0	120.0

Elastic constants (CrSi2(C40)(x=0.33))

1	2	3	4	5	6
87.1	70.6	56.0	0.0	0.0	0.0
70.6	87.1	56.0	0.0	0.0	0.0
56.0	56.0	102.3	0.0	0.0	0.0
0.0	0.0	0.0	-10.8	0.0	0.0
0.0	0.0	0.0	0.0	-10.8	0.0
0.0	0.0	0.0	0.0	0.0	8.3

Lattice parameters (NaTl(B32)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.862	6.587	6.587	6.587	90.0	90.0	90.0
DFT	18.42	6.655	6.655	6.655	90.0	90.0	90.0

Elastic constants (NaTl(B32)(x=0.50))

1	2	3	4	5	6
57.0	87.2	87.2	0.0	0.0	0.0
87.2	57.0	87.2	0.0	0.0	0.0
87.2	87.2	57.0	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	13.8

Lattice parameters (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.504	5.782	5.782	9.674	90.0	90.0	120.0
DFT	17.298	5.78	5.78	9.566	90.0	90.0	120.0

Elastic constants (Ni3Ti(D024)(x=0.25))

1	2	3	4	5	6
72.8	40.6	37.4	0.0	0.0	0.0
40.6	72.8	37.4	0.0	0.0	0.0
37.4	37.4	79.5	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	16.1

Lattice parameters (Al3Zr(D023)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.389	4.107	4.107	16.491	90.0	90.0	90.0
DFT	17.188	4.087	4.087	16.466	90.0	90.0	90.0

Elastic constants (Al3Zr(D023)(x=0.25))

1	2	3	4	5	6
57.7	26.5	39.0	0.0	0.0	0.0
26.5	57.7	39.0	0.0	0.0	0.0
39.0	39.0	80.3	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	18.7

Lattice parameters (AuCu(L10)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.148	3.083	3.083	3.818	90.0	90.0	90.0
DFT	17.923	3.096	3.096	3.739	90.0	90.0	90.0

Elastic constants (AuCu(L10)(x=0.50))

1	2	3	4	5	6
87.9	88.3	60.2	0.0	0.0	0.0
88.3	87.9	60.2	0.0	0.0	0.0
60.2	60.2	63.3	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	5.1

Lattice parameters (AlCu2Mn(L21)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.169	6.625	6.625	6.625	90.0	90.0	90.0
DFT	17.681	6.565	6.565	6.565	90.0	90.0	90.0

Elastic constants (AlCu2Mn(L21)(x=0.25))

1	2	3	4	5	6
-4.5	41.4	41.4	0.0	0.0	0.0
41.4	-4.5	41.4	0.0	0.0	0.0
41.4	41.4	-4.5	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	15.9