pair-60 (Al-In-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	In

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-58745-10-[Fe6Ge6Mg]	-3.23365	-3.24358
icsd-97006-01-[InMg2]	-3.17164	-3.17309
icsd-105521-01-[Al5W]	-3.09902	-3.09887
icsd-167735-01-[Ru2B3]	-3.06878	-3.07014
icsd-107998-01-[MoNi4]	-3.0631	-3.06469
icsd-150584-01-[Fe13Ge3]	-3.02823	-3.02473
icsd-42773-01-[IrGe4]	-3.00641	-3.00828
icsd-649037-10-[Ni3Ti]	-2.98367	-2.97997
icsd-420250-10-[LiPd2Tl]	-2.97928	-2.97971
icsd-105191-10-[Al3Ti]	-2.97924	-2.97971
icsd-609153-10-[AlPt3]	-2.9792	-2.97865
icsd-69199-10-[U3Si]	-2.97919	-2.97868
icsd-648572-10-[CuInPt2]	-2.97918	-2.97928
icsd-181127-01-[Auricupride-AuCu3]	-2.97918	-2.97928
icsd-99787-01-[Fe3Pt]	-2.97918	-2.97927
icsd-640726-01-[CuSmP2]	-2.97871	-2.97893
icsd-416747-10-[Al3Zr]	-2.97862	-2.97907
icsd-643301-10-[Au3Cd]	-2.97855	-2.97911
icsd-104506-10-[Ni3Sn]	-2.97296	-2.97225
icsd-260285-10-[UCl3]	-2.97283	-2.97226
icsd-648748-01-[Pd4Se]	-2.94285	-2.94281
icsd-610464-01-[PbClF/Cu2Sb]	-2.9422	-2.94232
icsd-625334-10-[Laves(2H)-MgZn2]	-2.9313	-2.93115
icsd-189695-10-[CuHg2Ti]	-2.92561	-2.92361
icsd-188260-01-[Heusler-AlCu2Mn]	-2.92561	-2.92361
icsd-409859-01-[La2Sb]	-2.92548	-2.92549
icsd-246555-01-[Co2Nd]	-2.91816	-2.91833
icsd-58471-10-[CuZr2]	-2.91391	-2.91374
icsd-58607-01-[Au2Ti]	-2.9138	-2.91377
icsd-652553-01-[AlCr2-MoSi2]	-2.9136	-2.91372
icsd-69557-01-[CdI2(hP9)]	-2.89951	-2.89996
icsd-155842-01-[Co5Fe11]	-2.87333	-2.87109
icsd-635642-10-[Hg5Mn2]	-2.87204	-2.8726
icsd-105726-10-[Pd5Ti3]	-2.85526	-2.85614
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.85059	-2.84978
icsd-16504-10-[CrSi2]	-2.8504	-2.85066
icsd-59586-10-[Pd5Th3]	-2.83972	-2.83914
icsd-611176-10-[Fe2P]	-2.83267	-2.82819
icsd-629406-01-[Cu4Ti3]	-2.82665	-2.82682
icsd-106786-01-[Hg2Pt]	-2.81684	-2.816
icsd-103995-10-[Ga3Ti2]	-2.80842	-2.80794
icsd-161133-01-[Fe2Si(HT)]	-2.80594	-2.8059
icsd-105948-10-[InNi2]	-2.80594	-2.8059
icsd-239-01-[Cu3Se2]	-2.79508	-2.79538
icsd-659829-10-[Al2Li3]	-2.79468	-2.79427
icsd-16606-10-[Nb3Te4]	-2.78479	-2.77574
icsd-655706-01-[Cu2Te(HT)]	-2.78265	-2.78264
icsd-5258-10-[FeSi2]	-2.7664	-2.76654
icsd-639879-01-[In5In4]	-2.74959	-2.74943
icsd-73839-01-[Ni3S2]	-2.72187	-2.72369
icsd-30446-10-[Fe2B]	-2.72169	-2.72222
icsd-185626-01-[Al3Ni2]	-2.70704	-2.70899
icsd-638227-01-[Fluorite-CaF2]	-2.70686	-2.70613
icsd-248490-01-[Pt2Si]	-2.70686	-2.70643
icsd-169457-01-[ZrH2]	-2.70685	-2.70644
icsd-635208-01-[CoGa3]	-2.69858	-2.69584
icsd-100654-01-[BiSe]	-2.69785	-2.6981
icsd-102712-01-[CoU]	-2.68922	-2.68326
icsd-105636-01-[PbU]	-2.68432	-2.68492
icsd-611457-01-[NbAs]	-2.68432	-2.68492
icsd-633467-01-[FeSe(tP2)]	-2.68347	-2.68392
icsd-59508-01-[AuCu]	-2.68347	-2.68392
icsd-108707-01-[HgMn]	-2.68347	-2.68392
icsd-42428-01-[Fe3Pt]	-2.68307	-2.68101
icsd-106325-01-[BiIn]	-2.68306	-2.68183
icsd-161109-01-[CoSn]	-2.68215	-2.68197
icsd-639227-01-[Si2U3]	-2.6815	-2.68175
icsd-659806-01-[GeTe(subcell)]	-2.67875	-2.67896
icsd-639037-01-[HgIn]	-2.67875	-2.67896
icsd-52294-01-[GeTe(supercell)]	-2.6787	-2.67895
icsd-618702-01-[ScTe]	-2.67794	-2.67772
icsd-611618-01-[TiAs]	-2.67794	-2.67772
icsd-626692-01-[Nickeline-NiAs]	-2.67601	-2.67632
icsd-168897-01-[LaI]	-2.67589	-2.67636
icsd-629406-10-[Cu4Ti3]	-2.67534	-2.67631
icsd-618295-01-[MoC1-x]	-2.67183	-2.67099
icsd-239-10-[Cu3Se2]	-2.66589	-2.66604
icsd-659856-01-[LiPt]	-2.66585	-2.66582
icsd-644708-01-[WC]	-2.66581	-2.66579
icsd-650527-01-[CsCl]	-2.65555	-2.65601
icsd-103775-01-[NaTl]	-2.6518	-2.65208
icsd-240119-01-[AlLi]	-2.65178	-2.653
icsd-635060-01-[Fersilicite-FeSi]	-2.64556	-2.64284
icsd-639227-10-[Si2U3]	-2.62093	-2.61908
icsd-659829-01-[Al2Li3]	-2.61721	-2.61654
icsd-639879-10-[In5In4]	-2.61584	-2.61551
icsd-16606-01-[Nb3Te4]	-2.61259	-2.61866
icsd-629380-10-[Al3Os2]	-2.60864	-2.60951
icsd-30446-01-[Fe2B]	-2.60571	-2.60815
icsd-103995-01-[Ga3Ti2]	-2.60121	-2.60028
icsd-105726-01-[Pd5Ti3]	-2.59139	-2.59185
icsd-185626-10-[Al3Ni2]	-2.58226	-2.57991
icsd-59586-01-[Pd5Th3]	-2.57958	-2.58072
icsd-248490-10-[Pt2Si]	-2.56579	-2.56612
icsd-638227-10-[Fluorite-CaF2]	-2.56579	-2.56615
icsd-169457-10-[ZrH2]	-2.56578	-2.56607
icsd-652553-10-[AlCr2-MoSi2]	-2.56167	-2.56367
icsd-58607-10-[Au2Ti]	-2.56167	-2.56367
icsd-58471-01-[CuZr2]	-2.56164	-2.56365
icsd-42472-01-[CoO]	-2.56148	-2.56167
icsd-181788-01-[NaCl]	-2.56145	-2.56156
icsd-262070-01-[AlLi(hP8)]	-2.56092	-2.56085
icsd-69557-10-[CdI2(hP9)]	-2.55586	-2.55644
icsd-5258-01-[FeSi2]	-2.55294	-2.55305
icsd-611176-01-[Fe2P]	-2.55068	-2.54706
icsd-55492-01-[BaPt]	-2.54805	-2.54992
icsd-639148-01-[NiHg4]	-2.54211	-2.54163
icsd-108762-01-[Hg4Pt]	-2.54211	-2.54163
icsd-424636-01-[MnGa4]	-2.54211	-2.54163
icsd-610464-10-[PbClF/Cu2Sb]	-2.5332	-2.53168
icsd-16504-01-[CrSi2]	-2.53024	-2.53009
icsd-155842-10-[Co5Fe11]	-2.53017	-2.52544
icsd-105948-01-[InNi2]	-2.52525	-2.52451
icsd-161133-10-[Fe2Si(HT)]	-2.52525	-2.52451
icsd-409859-10-[La2Sb]	-2.52129	-2.52177
icsd-635642-01-[Hg5Mn2]	-2.50843	-2.51398
icsd-106786-10-[Hg2Pt]	-2.4945	-2.49349
icsd-73839-10-[Ni3S2]	-2.48752	-2.48867
icsd-655706-10-[Cu2Te(HT)]	-2.48526	-2.48684
icsd-649037-01-[Ni3Ti]	-2.4815	-2.47839
icsd-105191-01-[Al3Ti]	-2.4795	-2.48086
icsd-420250-01-[LiPd2Tl]	-2.4795	-2.48086
icsd-416747-01-[Al3Zr]	-2.47928	-2.48014
icsd-640726-10-[CuSmP2]	-2.47927	-2.48014
icsd-643301-01-[Au3Cd]	-2.47921	-2.48016
icsd-648572-01-[CuInPt2]	-2.47776	-2.47705
icsd-99787-10-[Fe3Pt]	-2.47776	-2.47705
icsd-181127-10-[Auricupride-AuCu3]	-2.47776	-2.47705
icsd-69199-01-[U3Si]	-2.47774	-2.47765
icsd-609153-01-[AlPt3]	-2.47767	-2.47759
icsd-260285-01-[UCl3]	-2.47245	-2.47362
icsd-104506-01-[Ni3Sn]	-2.4714	-2.47352
icsd-189695-01-[CuHg2Ti]	-2.46181	-2.463
icsd-188260-10-[Heusler-AlCu2Mn]	-2.46181	-2.463
icsd-648748-10-[Pd4Se]	-2.45696	-2.45548
icsd-107998-10-[MoNi4]	-2.45169	-2.44942
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.44785	-2.44822
icsd-42773-10-[IrGe4]	-2.44599	-2.439
icsd-150584-10-[Fe13Ge3]	-2.4363	-2.42644
icsd-105521-10-[Al5W]	-2.42269	-2.42282
icsd-635208-10-[CoGa3]	-2.40913	-2.43487
icsd-97006-10-[InMg2]	-2.40249	-2.40289
icsd-167735-10-[Ru2B3]	-2.38661	-2.38507
icsd-625334-01-[Laves(2H)-MgZn2]	-2.37556	-2.37388
icsd-424636-10-[MnGa4]	-2.35848	-2.35728
icsd-108762-10-[Hg4Pt]	-2.35848	-2.35728
icsd-639148-10-[NiHg4]	-2.35848	-2.35728
icsd-246555-10-[Co2Nd]	-2.32897	-2.32893
icsd-58745-01-[Fe6Ge6Mg]	-2.27997	-2.27294

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.342	7.201	7.201	7.201	90.0	90.0	90.0
DFT	22.777	7.143	7.143	7.143	90.0	90.0	90.0

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

1	2	3	4	5	6
18.7	25.9	25.9	0.0	0.0	0.0
25.9	18.7	25.9	0.0	0.0	0.0
25.9	25.9	18.7	0.0	0.0	0.0
0.0	0.0	0.0	-2.0	0.0	0.0
0.0	0.0	0.0	0.0	-2.0	0.0
0.0	0.0	0.0	0.0	0.0	-2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.142	6.975	6.975	5.942	90.0	90.0	153.97
DFT	21.164	5.006	5.006	5.852	90.0	90.0	120.0

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

1	2	3	4	5	6
86.6	53.3	50.5	0.0	0.0	1.1
53.3	56.4	35.3	0.0	0.0	-8.4
50.5	35.3	84.2	0.0	0.0	-3.7
0.0	0.0	0.0	15.8	-0.3	0.0
0.0	0.0	0.0	-0.3	17.0	0.0
1.1	-8.4	-3.7	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.613	3.163	3.163	5.22	90.0	90.0	120.0
DFT	22.639	3.178	3.178	5.177	90.0	90.0	120.0

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

1	2	3	4	5	6
55.4	49.9	49.6	0.0	0.0	0.0
49.9	55.4	49.6	0.0	0.0	0.0
49.6	49.6	75.8	0.0	0.0	0.0
0.0	0.0	0.0	-1.0	0.0	0.0
0.0	0.0	0.0	0.0	-1.0	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.293	6.892	6.892	4.061	90.0	90.0	90.0
DFT	18.901	6.725	6.725	4.179	90.0	90.0	90.0

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

1	2	3	4	5	6
61.4	49.9	66.3	0.0	0.0	1.2
49.9	61.4	66.3	0.0	0.0	-1.2
66.3	66.3	91.3	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
1.2	-1.2	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.994	4.678	4.678	9.501	90.0	90.0	90.0
DFT	25.116	4.527	4.527	9.805	90.0	90.0	90.0

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

1	2	3	4	5	6
16.6	31.6	25.5	0.0	0.0	0.0
31.6	16.6	25.5	0.0	0.0	0.0
25.5	25.5	32.6	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	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.889	3.629	3.629	3.629	90.0	90.0	90.0
DFT	22.83	3.574	3.574	3.574	90.0	90.0	90.0

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

1	2	3	4	5	6
34.9	27.1	27.1	0.0	0.0	0.0
27.1	34.9	27.1	0.0	0.0	0.0
27.1	27.1	34.9	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.608	4.281	4.281	4.281	90.0	90.0	90.0
DFT	19.484	4.271	4.271	4.271	90.0	90.0	90.0

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

1	2	3	4	5	6
65.1	61.3	61.3	0.0	0.0	0.0
61.3	65.1	61.3	0.0	0.0	0.0
61.3	61.3	65.1	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.402	4.055	4.055	7.808	90.0	90.0	90.0
DFT	21.254	4.11	4.11	7.549	90.0	90.0	90.0

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

1	2	3	4	5	6
47.2	45.5	30.2	0.0	0.0	0.0
45.5	47.2	30.2	0.0	0.0	0.0
30.2	30.2	47.6	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	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.564	4.855	4.855	17.355	90.0	90.0	90.0
DFT	25.129	4.574	4.574	19.222	90.0	90.0	90.0

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

1	2	3	4	5	6
32.4	29.2	30.8	0.0	0.0	0.0
29.2	32.4	30.8	0.0	0.0	0.0
30.8	30.8	71.0	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	17.6	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.289	5.711	5.711	5.711	90.0	90.0	90.0
DFT	23.138	5.699	5.699	5.699	90.0	90.0	90.0

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

1	2	3	4	5	6
-15.3	54.3	54.3	0.0	0.0	0.0
54.3	-15.3	54.3	0.0	0.0	0.0
54.3	54.3	-15.3	0.0	0.0	0.0
0.0	0.0	0.0	-235541.8	0.0	0.0
0.0	0.0	0.0	0.0	-235541.8	0.0
0.0	0.0	0.0	0.0	0.0	-235541.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.808	8.639	8.639	3.056	90.0	90.0	90.0
DFT	22.706	8.519	8.519	3.129	90.0	90.0	90.0

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

1	2	3	4	5	6
17.3	71.0	32.9	0.0	0.0	0.0
71.0	17.3	32.9	0.0	0.0	0.0
32.9	32.9	71.6	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.831	5.728	13.27	4.385	90.0	90.0	90.0
DFT	19.766	6.11	10.619	4.874	90.0	90.0	90.0

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

1	2	3	4	5	6
64.4	36.5	34.0	0.0	0.0	0.0
36.5	47.3	28.3	0.0	0.0	0.0
34.0	28.3	62.5	0.0	0.0	0.0
0.0	0.0	0.0	23.1	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	-40.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.04	3.183	9.729	14.555	90.0	90.0	90.0
DFT	24.809	3.149	12.9	10.995	90.0	90.0	90.0

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

1	2	3	4	5	6
60.3	1395.4	1400.3	0.0	-4834.8	0.0
1395.4	39627.5	47115.2	-119.8	7072.3	0.0
1400.3	47115.2	54635.5	-120.4	-25211.6	0.0
0.0	-119.8	-120.4	483.2	-2490.0	0.0
-4834.8	7072.3	-25211.6	-2490.0	6.2	0.2
0.0	0.0	0.0	0.0	0.2	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.669	4.677	4.677	7.315	90.0	90.0	90.0
DFT	25.193	4.338	4.338	8.033	90.0	90.0	90.0

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

1	2	3	4	5	6
83.4	41.8	41.6	0.0	0.0	0.0
41.8	83.4	41.6	0.0	0.0	0.0
41.6	41.6	79.2	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.379	6.918	10.975	5.695	106.83	99.12	93.41
DFT	25.272	6.595	11.475	5.343	90.0	90.0	90.0

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

1	2	3	4	5	6
47.4	32.8	32.7	0.2	5.0	-0.1
32.8	39.8	29.4	-0.6	-3.8	0.8
32.7	29.4	56.2	-1.0	3.3	-6.0
0.2	-0.6	-1.0	7.2	-0.1	-0.3
5.0	-3.8	3.3	-0.1	10.4	3.4
-0.1	0.8	-6.0	-0.3	3.4	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.248	6.549	6.549	10.877	90.0	90.0	120.0
DFT	25.144	6.571	6.571	10.759	90.0	90.0	120.0

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

1	2	3	4	5	6
41.3	34.8	23.3	0.0	0.0	0.0
34.8	41.3	23.3	0.0	0.0	0.0
23.3	23.3	47.0	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	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.064	2.988	10.513	12.07	90.0	90.0	90.0
DFT	20.869	2.965	14.763	8.582	90.0	90.0	90.0

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

1	2	3	4	5	6
73.2	29.9	27.4	0.0	0.0	0.0
29.9	72.0	51.9	0.0	0.0	0.0
27.4	51.9	74.6	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	3.0	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.24	8.262	8.262	3.697	90.0	90.0	90.0
DFT	25.681	7.574	7.574	4.476	90.0	90.0	90.0

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

1	2	3	4	5	6
68.2	37.2	44.8	0.0	0.0	8.7
37.2	68.2	44.8	0.0	0.0	-8.7
44.8	44.8	67.8	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	26.1	0.0
8.7	-8.7	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.833	5.628	5.628	9.114	90.0	90.0	120.0
DFT	20.7	5.642	5.642	9.011	90.0	90.0	120.0

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

1	2	3	4	5	6
58.9	46.6	43.1	0.0	0.0	0.0
46.6	58.9	43.1	0.0	0.0	0.0
43.1	43.1	89.3	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	8.7	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.173	5.569	5.569	8.434	90.0	90.0	120.0
DFT	24.507	5.577	5.577	8.189	90.0	90.0	120.0

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

1	2	3	4	5	6
30.9	25.8	29.7	0.0	0.0	0.0
25.8	30.9	29.7	0.0	0.0	0.0
29.7	29.7	52.2	0.0	0.0	0.0
0.0	0.0	0.0	-15.6	0.0	0.0
0.0	0.0	0.0	0.0	-15.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.79	7.445	7.445	7.445	90.0	90.0	90.0
DFT	25.409	7.408	7.408	7.408	90.0	90.0	90.0

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

1	2	3	4	5	6
38.5	39.2	39.2	0.0	0.0	0.0
39.2	38.5	39.2	0.0	0.0	0.0
39.2	39.2	38.5	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	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.587	6.924	3.272	6.942	90.0	75.3	103.67
DFT	24.659	5.188	5.188	6.348	90.0	90.0	120.0

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

1	2	3	4	5	6
58.2	40.8	42.1	2.7	7.6	0.1
40.8	52.1	38.5	-0.2	2.5	1.1
42.1	38.5	54.1	0.8	3.4	0.8
2.7	-0.2	0.8	7.3	2.7	-1.3
7.6	2.5	3.4	2.7	17.8	1.2
0.1	1.1	0.8	-1.3	1.2	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.409	4.667	4.667	4.667	90.0	90.0	90.0
DFT	25.176	4.652	4.652	4.652	90.0	90.0	90.0

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

1	2	3	4	5	6
20.2	25.1	25.1	0.0	0.0	0.0
25.1	20.2	25.1	0.0	0.0	0.0
25.1	25.1	20.2	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	6.8	0.0
0.0	0.0	0.0	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.009	3.37	3.37	9.357	90.0	90.0	120.0
DFT	22.539	3.182	3.182	10.279	90.0	90.0	120.0

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

1	2	3	4	5	6
53.7	38.6	42.4	0.0	0.0	0.0
38.6	53.7	42.4	0.0	0.0	0.0
42.4	42.4	78.7	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.799	4.165	4.165	9.13	90.0	90.0	90.0
DFT	19.5	4.245	4.245	8.656	90.0	90.0	90.0

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

1	2	3	4	5	6
69.8	57.5	34.8	0.0	0.0	0.0
57.5	69.8	34.8	0.0	0.0	0.0
34.8	34.8	68.0	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
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.264	7.672	7.672	4.122	90.0	90.0	90.0
DFT	24.151	7.584	7.584	4.198	90.0	90.0	90.0

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

1	2	3	4	5	6
56.1	43.0	34.9	0.0	0.0	0.0
43.0	56.1	34.9	0.0	0.0	0.0
34.9	34.9	66.8	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.555	7.498	7.498	6.79	90.0	90.0	120.0
DFT	26.461	6.436	6.436	8.852	90.0	90.0	120.0

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

1	2	3	4	5	6
42.9	26.7	34.4	0.0	0.0	0.0
26.7	42.9	34.4	0.0	0.0	0.0
34.4	34.4	60.1	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.418	5.203	5.203	8.222	90.0	90.0	120.0
DFT	20.866	5.289	5.289	7.752	90.0	90.0	120.0

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

1	2	3	4	5	6
76.9	49.4	43.3	0.0	0.0	0.5
49.4	47.4	33.9	0.0	0.0	0.0
43.3	33.9	48.7	0.0	0.0	0.0
0.0	0.0	0.0	-14.4	0.0	0.0
0.0	0.0	0.0	0.0	-14.4	0.0
0.5	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.096	7.071	7.071	7.071	90.0	90.0	90.0
DFT	22.858	7.151	7.151	7.151	90.0	90.0	90.0

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

1	2	3	4	5	6
1.8	37.5	37.5	0.0	0.0	0.0
37.5	1.8	37.5	0.0	0.0	0.0
37.5	37.5	1.8	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.723	6.065	6.065	9.905	90.0	90.0	120.0
DFT	19.606	6.083	6.083	9.788	90.0	90.0	120.0

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

1	2	3	4	5	6
56.9	49.5	42.0	0.0	0.0	0.0
49.5	56.9	42.0	0.0	0.0	0.0
42.0	42.0	75.6	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	9.6	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.773	4.171	4.171	18.187	90.0	90.0	90.0
DFT	19.519	4.263	4.263	17.188	90.0	90.0	90.0

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

1	2	3	4	5	6
77.2	55.3	45.8	0.0	0.0	0.0
55.3	77.2	45.8	0.0	0.0	0.0
45.8	45.8	68.8	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	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.317	3.306	3.306	4.267	90.0	90.0	90.0
DFT	22.45	3.2	3.2	4.385	90.0	90.0	90.0

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

1	2	3	4	5	6
27.6	25.3	22.4	0.0	0.0	0.0
25.3	27.6	22.4	0.0	0.0	0.0
22.4	22.4	68.4	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.226	6.866	6.866	6.866	90.0	90.0	90.0
DFT	20.01	6.841	6.841	6.841	90.0	90.0	90.0

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

1	2	3	4	5	6
28.7	48.2	48.2	0.0	0.0	0.0
48.2	28.7	48.2	0.0	0.0	0.0
48.2	48.2	28.7	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	6.1