pair-51 (Na-Ga-2022-06-17)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Na
0.5	-0.1265	icsd-262070-01-[AlLi(hP8)]
0.6667	-0.1396	icsd-625334-01-[Laves(2H)-MgZn2]
0.9231	-0.0435	icsd-58745-01-[Fe6Ge6Mg]
1.0	0.0	Ga

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-58745-01-[Fe6Ge6Mg]	-2.52999	-2.51236
icsd-97006-10-[InMg2]	-2.44327	-2.44201
icsd-105521-10-[Al5W]	-2.38034	-2.38121
icsd-107998-10-[MoNi4]	-2.37564	-2.37384
icsd-150584-10-[Fe13Ge3]	-2.37446	-2.36461
icsd-167735-10-[Ru2B3]	-2.32224	-2.32232
icsd-104506-01-[Ni3Sn]	-2.29899	-2.29989
icsd-260285-01-[UCl3]	-2.29893	-2.29985
icsd-42773-10-[IrGe4]	-2.29531	-2.32158
icsd-649037-01-[Ni3Ti]	-2.28688	-2.2863
icsd-609153-01-[AlPt3]	-2.28043	-2.28041
icsd-69199-01-[U3Si]	-2.28043	-2.28041
icsd-181127-10-[Auricupride-AuCu3]	-2.28043	-2.28008
icsd-99787-10-[Fe3Pt]	-2.28043	-2.28008
icsd-648572-01-[CuInPt2]	-2.28043	-2.28008
icsd-648748-10-[Pd4Se]	-2.2771	-2.27899
icsd-643301-01-[Au3Cd]	-2.27483	-2.28066
icsd-640726-10-[CuSmP2]	-2.27482	-2.28067
icsd-416747-01-[Al3Zr]	-2.27482	-2.28067
icsd-420250-01-[LiPd2Tl]	-2.27192	-2.27132
icsd-105191-01-[Al3Ti]	-2.27192	-2.27132
icsd-189695-01-[CuHg2Ti]	-2.26137	-2.26307
icsd-188260-10-[Heusler-AlCu2Mn]	-2.26137	-2.26307
icsd-625334-01-[Laves(2H)-MgZn2]	-2.2549	-2.25478
icsd-610464-10-[PbClF/Cu2Sb]	-2.23576	-2.23604
icsd-246555-10-[Co2Nd]	-2.22773	-2.22923
icsd-409859-10-[La2Sb]	-2.21858	-2.21813
icsd-58471-01-[CuZr2]	-2.19554	-2.19639
icsd-652553-10-[AlCr2-MoSi2]	-2.19549	-2.19634
icsd-58607-10-[Au2Ti]	-2.19548	-2.19636
icsd-155842-10-[Co5Fe11]	-2.18009	-2.18025
icsd-611176-01-[Fe2P]	-2.16973	-2.15614
icsd-635642-01-[Hg5Mn2]	-2.14154	-2.14607
icsd-59586-01-[Pd5Th3]	-2.14023	-2.14075
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.12272	-2.12048
icsd-655706-10-[Cu2Te(HT)]	-2.12143	-2.12121
icsd-105726-01-[Pd5Ti3]	-2.10979	-2.11048
icsd-169457-10-[ZrH2]	-2.10319	-2.10554
icsd-16504-01-[CrSi2]	-2.10189	-2.1001
icsd-69557-10-[CdI2(hP9)]	-2.09841	-2.10026
icsd-5258-01-[FeSi2]	-2.08372	-2.08376
icsd-161133-10-[Fe2Si(HT)]	-2.08057	-2.08112
icsd-105948-01-[InNi2]	-2.08057	-2.08112
icsd-239-10-[Cu3Se2]	-2.06744	-2.06696
icsd-103995-01-[Ga3Ti2]	-2.05805	-2.05921
icsd-629380-10-[Al3Os2]	-2.05695	-2.05866
icsd-635208-10-[CoGa3]	-2.04808	-2.04864
icsd-659829-01-[Al2Li3]	-2.04436	-2.04328
icsd-629406-10-[Cu4Ti3]	-2.02135	-2.0204
icsd-639879-10-[In5In4]	-2.01148	-2.01155
icsd-16606-01-[Nb3Te4]	-2.00137	-1.99648
icsd-262070-01-[AlLi(hP8)]	-1.98793	-1.98778
icsd-30446-01-[Fe2B]	-1.93577	-1.93562
icsd-240119-01-[AlLi]	-1.92742	-1.92777
icsd-103775-01-[NaTl]	-1.92742	-1.92767
icsd-611457-01-[NbAs]	-1.92739	-1.92778
icsd-105636-01-[PbU]	-1.92739	-1.92778
icsd-73839-10-[Ni3S2]	-1.91168	-1.90975
icsd-639148-10-[NiHg4]	-1.90666	-1.908
icsd-108762-10-[Hg4Pt]	-1.90666	-1.908
icsd-424636-10-[MnGa4]	-1.90666	-1.908
icsd-102712-01-[CoU]	-1.87571	-1.86659
icsd-42428-01-[Fe3Pt]	-1.86343	-1.86179
icsd-106325-01-[BiIn]	-1.86321	-1.86246
icsd-633467-01-[FeSe(tP2)]	-1.86315	-1.86315
icsd-59508-01-[AuCu]	-1.86315	-1.86315
icsd-108707-01-[HgMn]	-1.86315	-1.86315
icsd-639879-01-[In5In4]	-1.86235	-1.8633
icsd-639227-10-[Si2U3]	-1.85822	-1.85358
icsd-618295-01-[MoC1-x]	-1.85607	-1.8582
icsd-55492-01-[BaPt]	-1.83111	-1.8314
icsd-100654-01-[BiSe]	-1.82074	-1.81949
icsd-659856-01-[LiPt]	-1.81606	-1.81513
icsd-644708-01-[WC]	-1.81605	-1.81513
icsd-626692-01-[Nickeline-NiAs]	-1.81522	-1.8153
icsd-168897-01-[LaI]	-1.81522	-1.8153
icsd-52294-01-[GeTe(supercell)]	-1.81462	-1.81489
icsd-639037-01-[HgIn]	-1.81462	-1.81489
icsd-659806-01-[GeTe(subcell)]	-1.81462	-1.81489
icsd-611618-01-[TiAs]	-1.81429	-1.81504
icsd-618702-01-[ScTe]	-1.81428	-1.81504
icsd-650527-01-[CsCl]	-1.80934	-1.80744
icsd-106786-10-[Hg2Pt]	-1.80566	-1.80585
icsd-16606-10-[Nb3Te4]	-1.79274	-1.77274
icsd-635060-01-[Fersilicite-FeSi]	-1.78839	-1.78985
icsd-248490-10-[Pt2Si]	-1.78471	-1.78414
icsd-638227-10-[Fluorite-CaF2]	-1.7847	-1.78489
icsd-185626-10-[Al3Ni2]	-1.78103	-1.78687
icsd-659829-10-[Al2Li3]	-1.73439	-1.74116
icsd-639227-01-[Si2U3]	-1.70852	-1.7109
icsd-103995-10-[Ga3Ti2]	-1.70664	-1.7088
icsd-185626-01-[Al3Ni2]	-1.69532	-1.69386
icsd-629380-01-[Al3Os2]	-1.67742	-1.67934
icsd-59586-10-[Pd5Th3]	-1.65477	-1.65178
icsd-30446-10-[Fe2B]	-1.6507	-1.65225
icsd-239-01-[Cu3Se2]	-1.64828	-1.64564
icsd-105726-10-[Pd5Ti3]	-1.64116	-1.6395
icsd-181788-01-[NaCl]	-1.59567	-1.59463
icsd-652553-01-[AlCr2-MoSi2]	-1.57721	-1.58067
icsd-611176-10-[Fe2P]	-1.57467	-1.59301
icsd-58471-10-[CuZr2]	-1.5703	-1.57016
icsd-58607-01-[Au2Ti]	-1.56912	-1.57001
icsd-16504-10-[CrSi2]	-1.55776	-1.55497
icsd-5258-10-[FeSi2]	-1.55741	-1.55686
icsd-106786-01-[Hg2Pt]	-1.55737	-1.55665
icsd-105948-10-[InNi2]	-1.55193	-1.55274
icsd-161133-01-[Fe2Si(HT)]	-1.55193	-1.55274
icsd-69557-01-[CdI2(hP9)]	-1.54424	-1.54242
icsd-155842-01-[Co5Fe11]	-1.53539	-1.53728
icsd-161109-01-[CoSn]	-1.53303	-1.52953
icsd-73839-01-[Ni3S2]	-1.52265	-1.53316
icsd-409859-01-[La2Sb]	-1.51845	-1.52188
icsd-655706-01-[Cu2Te(HT)]	-1.51394	-1.51663
icsd-635642-10-[Hg5Mn2]	-1.50881	-1.5166
icsd-610464-01-[PbClF/Cu2Sb]	-1.50818	-1.50349
icsd-635208-01-[CoGa3]	-1.48338	-1.4928
icsd-260285-10-[UCl3]	-1.45938	-1.45625
icsd-104506-10-[Ni3Sn]	-1.45938	-1.45626
icsd-188260-01-[Heusler-AlCu2Mn]	-1.45591	-1.44996
icsd-189695-10-[CuHg2Ti]	-1.45591	-1.44996
icsd-643301-10-[Au3Cd]	-1.45529	-1.45001
icsd-416747-10-[Al3Zr]	-1.45528	-1.45001
icsd-640726-01-[CuSmP2]	-1.45527	-1.45001
icsd-420250-10-[LiPd2Tl]	-1.45232	-1.45326
icsd-105191-10-[Al3Ti]	-1.45232	-1.45326
icsd-649037-10-[Ni3Ti]	-1.4522	-1.4485
icsd-625334-10-[Laves(2H)-MgZn2]	-1.44785	-1.45685
icsd-609153-10-[AlPt3]	-1.44569	-1.44599
icsd-648572-10-[CuInPt2]	-1.44569	-1.44592
icsd-181127-01-[Auricupride-AuCu3]	-1.44569	-1.44592
icsd-99787-01-[Fe3Pt]	-1.44568	-1.44595
icsd-69199-10-[U3Si]	-1.44553	-1.44586
icsd-169457-01-[ZrH2]	-1.43296	-1.43363
icsd-248490-01-[Pt2Si]	-1.43294	-1.43364
icsd-638227-01-[Fluorite-CaF2]	-1.43294	-1.43365
icsd-246555-01-[Co2Nd]	-1.39019	-1.39049
icsd-107998-01-[MoNi4]	-1.38121	-1.3798
icsd-648748-01-[Pd4Se]	-1.36975	-1.36977
icsd-42773-01-[IrGe4]	-1.35435	-1.34376
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.35223	-1.35429
icsd-167735-01-[Ru2B3]	-1.34749	-1.34881
icsd-150584-01-[Fe13Ge3]	-1.34449	-1.34851
icsd-105521-01-[Al5W]	-1.31696	-1.31805
icsd-424636-01-[MnGa4]	-1.3085	-1.30713
icsd-639148-01-[NiHg4]	-1.3085	-1.30713
icsd-108762-01-[Hg4Pt]	-1.30805	-1.30713
icsd-97006-01-[InMg2]	-1.23829	-1.2416
icsd-58745-10-[Fe6Ge6Mg]	-1.09788	-1.10062

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.456	7.314	7.314	7.314	90.0	90.0	90.0
DFT	22.987	7.165	7.165	7.165	90.0	90.0	90.0

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

1	2	3	4	5	6
38.4	25.9	25.9	0.0	0.0	0.0
25.9	38.4	25.9	0.0	0.0	0.0
25.9	25.9	38.4	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.805	5.339	5.339	6.271	90.0	90.0	120.0
DFT	26.825	5.347	5.347	6.501	90.0	90.0	120.0

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

1	2	3	4	5	6
32.4	19.2	-8.8	0.0	0.0	0.0
19.2	32.4	-8.8	0.0	0.0	0.0
-8.8	-8.8	56.1	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	2.8	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.146	3.092	3.092	4.754	90.0	90.0	103.04
DFT	23.072	3.206	3.206	5.183	90.0	90.0	120.0

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

1	2	3	4	5	6
60.6	9.5	12.4	0.0	0.0	5.6
9.5	63.7	15.0	0.0	0.0	1.2
12.4	15.0	109.7	0.0	0.0	5.5
0.0	0.0	0.0	34.8	15.0	0.0
0.0	0.0	0.0	15.0	27.9	0.0
5.6	1.2	5.5	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.749	7.54	7.54	4.88	90.0	90.0	90.0
DFT	29.008	7.68	7.68	4.918	90.0	90.0	90.0

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

1	2	3	4	5	6
13.0	2.9	5.8	0.0	0.0	-3.7
2.9	13.0	5.8	0.0	0.0	3.7
5.8	5.8	15.9	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
-3.7	3.7	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.178	4.548	4.548	7.806	90.0	90.0	90.0
DFT	19.885	4.29	4.29	8.646	90.0	90.0	90.0

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

1	2	3	4	5	6
46.7	24.1	37.2	0.0	0.0	0.0
24.1	46.7	37.2	0.0	0.0	0.0
37.2	37.2	70.8	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	24.9	0.0
0.0	0.0	0.0	0.0	0.0	0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.916	3.579	3.579	3.579	90.0	90.0	90.0
DFT	23.238	3.595	3.595	3.595	90.0	90.0	90.0

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

1	2	3	4	5	6
30.8	31.4	31.4	0.0	0.0	0.0
31.4	30.8	31.4	0.0	0.0	0.0
31.4	31.4	30.8	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	0.0
0.0	0.0	0.0	0.0	0.0	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.533	4.674	4.674	4.674	90.0	90.0	90.0
DFT	28.074	4.825	4.825	4.825	90.0	90.0	90.0

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

1	2	3	4	5	6
17.6	12.5	12.5	0.0	0.0	0.0
12.5	17.6	12.5	0.0	0.0	0.0
12.5	12.5	17.6	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.3	4.38	4.38	8.226	90.0	90.0	90.0
DFT	28.427	4.469	4.469	8.542	90.0	90.0	90.0

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

1	2	3	4	5	6
22.2	21.9	11.8	0.0	0.0	0.0
21.9	22.2	11.8	0.0	0.0	0.0
11.8	11.8	20.2	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	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.507	4.664	3.84	18.319	90.0	90.0	90.0
DFT	19.765	4.362	4.362	16.62	90.0	90.0	90.0

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

1	2	3	4	5	6
44.5	45.7	23.4	0.0	0.0	0.0
45.7	90.9	43.1	0.0	0.0	0.0
23.4	43.1	56.1	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	12.0	0.0
0.0	0.0	0.0	0.0	0.0	31.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.746	5.749	5.749	5.749	90.0	90.0	90.0
DFT	23.859	5.758	5.758	5.758	90.0	90.0	90.0

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

1	2	3	4	5	6
-28.2	62.1	62.1	0.0	0.0	0.0
62.1	-28.1	62.1	0.0	0.0	0.0
62.1	62.1	-28.2	0.0	0.0	0.0
0.0	0.0	0.0	-322727.4	0.0	0.0
0.0	0.0	0.0	0.0	-322727.4	0.0
0.0	0.0	0.0	0.0	0.0	-322727.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.501	9.026	9.026	3.253	90.0	90.0	90.0
DFT	25.842	8.789	8.789	3.345	90.0	90.0	90.0

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

1	2	3	4	5	6
20.2	34.9	13.4	0.0	0.0	0.0
34.9	20.2	13.4	0.0	0.0	0.0
13.4	13.4	20.9	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	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.512	6.615	6.615	5.596	90.0	90.0	120.0
DFT	28.132	6.807	6.807	5.609	90.0	90.0	120.0

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

1	2	3	4	5	6
44.1	23.3	5.9	0.0	0.0	0.0
23.3	44.1	5.9	0.0	0.0	0.0
5.9	5.9	56.2	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.091	3.061	14.884	8.332	90.0	90.0	90.0
DFT	22.276	3.123	15.702	8.177	90.0	90.0	90.0

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

1	2	3	4	5	6
41.4	14.6	11.3	0.0	-15979.0	0.0
14.6	41.9	16.6	0.0	-30308.2	0.0
11.3	16.6	46.1	0.0	36104.5	0.0
0.0	0.0	0.0	-19.7	4985.9	0.0
-15979.0	-30308.2	36104.5	4985.9	2422.6	3703.5
0.0	0.0	0.0	0.0	3703.5	-9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.223	4.402	4.402	6.88	90.0	90.0	90.0
DFT	22.172	4.11	4.11	7.877	90.0	90.0	90.0

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

1	2	3	4	5	6
90.4	20.3	34.8	0.0	0.0	0.0
20.3	90.4	34.8	0.0	0.0	0.0
34.8	34.8	47.2	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	23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.665	6.044	13.016	4.406	90.0	90.0	90.0
DFT	20.936	6.45	11.197	4.638	90.0	90.0	90.0

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

1	2	3	4	5	6
42.5	9.2	28.1	0.0	0.0	0.0
9.2	29.1	12.3	0.0	0.0	0.0
28.1	12.3	56.6	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.882	6.151	6.151	9.708	90.0	90.0	120.0
DFT	19.926	6.149	6.149	9.738	90.0	90.0	120.0

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

1	2	3	4	5	6
24.3	14.4	5.4	0.0	0.0	0.0
14.4	24.3	5.4	0.0	0.0	0.0
5.4	5.4	46.9	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	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.268	8.828	8.828	3.102	90.0	90.0	120.0
DFT	25.573	9.261	9.261	3.098	90.0	90.0	120.0

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

1	2	3	4	5	6
54.7	14.5	-2.8	0.0	0.0	0.0
14.5	54.7	-2.8	0.0	0.0	0.0
-2.8	-2.8	24.9	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	20.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.357	6.576	6.576	4.938	90.0	90.0	90.0
DFT	20.763	6.396	6.396	5.075	90.0	90.0	90.0

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

1	2	3	4	5	6
75.4	42.6	42.0	0.0	0.0	0.0
42.6	75.4	42.0	0.0	0.0	0.0
42.0	42.0	82.1	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	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.604	8.826	5.549	7.126	80.58	85.07	110.2
DFT	27.337	6.754	6.754	8.304	90.0	90.0	120.0

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

1	2	3	4	5	6
36.0	13.7	14.5	-1.4	0.2	1.9
13.7	32.4	10.8	2.7	-0.4	2.8
14.5	10.8	44.1	-2.9	1.8	-2.4
-1.4	2.7	-2.9	5.3	0.1	-0.9
0.2	-0.4	1.8	0.1	8.3	-1.7
1.9	2.8	-2.4	-0.9	-1.7	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.611	5.337	5.337	7.522	90.0	90.0	120.0
DFT	21.342	5.286	5.286	7.936	90.0	90.0	120.0

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

1	2	3	4	5	6
42.8	32.2	28.1	0.0	0.0	0.0
32.2	42.8	28.1	0.0	0.0	0.0
28.1	28.1	94.7	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	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.857	6.824	6.824	6.824	90.0	90.0	90.0
DFT	20.02	6.842	6.842	6.842	90.0	90.0	90.0

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

1	2	3	4	5	6
20.4	34.5	34.5	0.0	0.0	0.0
34.5	20.4	34.5	0.0	0.0	0.0
34.5	34.5	20.4	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.751	5.95	5.95	5.759	90.0	90.0	137.97
DFT	21.132	4.968	4.968	5.933	90.0	90.0	120.0

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

1	2	3	4	5	6
59.0	23.5	11.9	0.0	0.0	-4.9
23.5	48.6	28.4	0.0	0.0	0.2
11.9	28.4	39.2	0.0	0.0	7.4
0.0	0.0	0.0	23.7	4.2	0.0
0.0	0.0	0.0	4.2	14.4	0.0
-4.9	0.2	7.4	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.846	4.298	4.298	4.298	90.0	90.0	90.0
DFT	19.693	4.287	4.287	4.287	90.0	90.0	90.0

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

1	2	3	4	5	6
31.5	26.9	26.9	0.0	0.0	0.0
26.9	31.5	26.9	0.0	0.0	0.0
26.9	26.9	31.5	0.0	0.0	0.0
0.0	0.0	0.0	25.6	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	25.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.732	3.143	3.143	11.098	90.0	90.0	120.0
DFT	23.139	3.21	3.21	10.373	90.0	90.0	120.0

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

1	2	3	4	5	6
44.8	34.2	19.9	0.0	0.0	0.0
34.2	44.8	19.9	0.0	0.0	0.0
19.9	19.9	33.5	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.605	5.085	5.085	7.922	90.0	90.0	90.0
DFT	27.618	4.788	4.788	9.637	90.0	90.0	90.0

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

1	2	3	4	5	6
42.0	14.6	30.1	0.0	0.0	0.0
14.6	42.0	30.1	0.0	0.0	0.0
30.1	30.1	35.5	0.0	0.0	0.0
0.0	0.0	0.0	18.9	0.0	0.0
0.0	0.0	0.0	0.0	18.9	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.982	9.174	9.174	2.612	90.0	90.0	90.0
DFT	23.461	8.693	8.693	3.105	90.0	90.0	90.0

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

1	2	3	4	5	6
81.4	59818.4	52.1	0.0	0.0	-2.2
59818.4	119619.4	79704.7	0.0	0.0	1.1
52.1	79704.7	177.5	0.0	0.0	0.0
0.0	0.0	0.0	23.0	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
-2.2	1.1	0.0	0.0	0.0	36.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.755	5.775	5.775	9.04	90.0	90.0	120.0
DFT	20.885	5.73	5.73	8.815	90.0	90.0	120.0

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

1	2	3	4	5	6
44.2	16.7	18.2	0.0	0.0	0.0
16.7	44.2	18.2	0.0	0.0	0.0
18.2	18.2	62.7	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
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.356	5.744	5.744	8.301	90.0	90.0	120.0
DFT	26.255	5.71	5.71	8.369	90.0	90.0	120.0

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

1	2	3	4	5	6
43.3	19.4	6.3	0.0	0.0	0.0
19.4	43.3	6.3	0.0	0.0	0.0
6.3	6.3	46.7	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	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.922	6.943	6.943	6.943	90.0	90.0	90.0
DFT	20.963	6.948	6.948	6.948	90.0	90.0	90.0

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

1	2	3	4	5	6
35.0	28.3	28.3	0.0	0.0	0.0
28.3	35.0	28.3	0.0	0.0	0.0
28.3	28.3	35.0	0.0	0.0	0.0
0.0	0.0	0.0	19.4	0.0	0.0
0.0	0.0	0.0	0.0	19.4	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.242	6.636	6.636	11.011	90.0	90.0	120.0
DFT	28.031	6.806	6.806	11.179	90.0	90.0	120.0

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

1	2	3	4	5	6
31.9	16.0	0.3	0.0	0.0	0.0
16.0	31.9	0.3	0.0	0.0	0.0
0.3	0.3	35.6	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.128	4.712	4.712	18.827	90.0	90.0	90.0
DFT	27.865	4.807	4.807	19.295	90.0	90.0	90.0

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

1	2	3	4	5	6
20.4	10.6	13.0	0.0	0.0	0.0
10.6	20.4	13.0	0.0	0.0	0.0
13.0	13.0	19.2	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	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.035	3.033	3.033	4.79	90.0	90.0	90.0
DFT	22.372	3.02	3.02	4.905	90.0	90.0	90.0

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

1	2	3	4	5	6
42.6	18.0	7.2	0.0	0.0	0.0
18.0	42.6	7.2	0.0	0.0	0.0
7.2	7.2	71.6	0.0	0.0	0.0
0.0	0.0	0.0	23.2	0.0	0.0
0.0	0.0	0.0	0.0	23.2	0.0
0.0	0.0	0.0	0.0	0.0	1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.745	7.441	7.441	7.441	90.0	90.0	90.0
DFT	27.676	7.622	7.622	7.622	90.0	90.0	90.0

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

1	2	3	4	5	6
33.3	34.4	34.4	0.0	0.0	0.0
34.4	33.3	34.4	0.0	0.0	0.0
34.4	34.4	33.3	0.0	0.0	0.0
0.0	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	17.1	0.0
0.0	0.0	0.0	0.0	0.0	17.1