pair-49 (Na-Sn-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	Na
0.2	-0.1432	icsd-107998-01-[MoNi4]
0.25	-0.1625	icsd-105191-10-[Al3Ti]
0.25	-0.1625	icsd-420250-10-[LiPd2Tl]
0.3333	-0.1914	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.1914	icsd-105948-10-[InNi2]
0.6	-0.1976	icsd-239-10-[Cu3Se2]
1.0	0.0	Sn

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]	-2.94397	-2.94748
icsd-97006-10-[InMg2]	-2.93755	-2.93466
icsd-105521-10-[Al5W]	-2.86949	-2.8761
icsd-150584-10-[Fe13Ge3]	-2.82488	-2.81374
icsd-107998-10-[MoNi4]	-2.8232	-2.83117
icsd-42773-10-[IrGe4]	-2.79761	-2.77434
icsd-648748-10-[Pd4Se]	-2.76725	-2.75215
icsd-260285-01-[UCl3]	-2.76328	-2.76707
icsd-104506-01-[Ni3Sn]	-2.76279	-2.76722
icsd-649037-01-[Ni3Ti]	-2.76182	-2.77481
icsd-69199-01-[U3Si]	-2.7616	-2.7743
icsd-609153-01-[AlPt3]	-2.7616	-2.774
icsd-648572-01-[CuInPt2]	-2.7616	-2.77358
icsd-99787-10-[Fe3Pt]	-2.7616	-2.77358
icsd-181127-10-[Auricupride-AuCu3]	-2.7616	-2.77358
icsd-643301-01-[Au3Cd]	-2.76013	-2.76903
icsd-640726-10-[CuSmP2]	-2.76013	-2.76903
icsd-416747-01-[Al3Zr]	-2.76013	-2.76903
icsd-105191-01-[Al3Ti]	-2.75865	-2.76271
icsd-420250-01-[LiPd2Tl]	-2.75865	-2.76271
icsd-167735-10-[Ru2B3]	-2.74064	-2.7684
icsd-188260-10-[Heusler-AlCu2Mn]	-2.71023	-2.69413
icsd-189695-01-[CuHg2Ti]	-2.71023	-2.69413
icsd-635642-01-[Hg5Mn2]	-2.66001	-2.67182
icsd-155842-10-[Co5Fe11]	-2.64052	-2.65841
icsd-625334-01-[Laves(2H)-MgZn2]	-2.62019	-2.6214
icsd-246555-10-[Co2Nd]	-2.60501	-2.61759
icsd-58607-10-[Au2Ti]	-2.58993	-2.58563
icsd-652553-10-[AlCr2-MoSi2]	-2.58988	-2.58565
icsd-58471-01-[CuZr2]	-2.58987	-2.58565
icsd-5258-01-[FeSi2]	-2.58178	-2.58779
icsd-16504-01-[CrSi2]	-2.57945	-2.58631
icsd-610464-10-[PbClF/Cu2Sb]	-2.57852	-2.61274
icsd-611176-01-[Fe2P]	-2.56775	-2.57341
icsd-409859-10-[La2Sb]	-2.54872	-2.53657
icsd-424636-10-[MnGa4]	-2.54279	-2.5437
icsd-108762-10-[Hg4Pt]	-2.54279	-2.5437
icsd-639148-10-[NiHg4]	-2.54279	-2.5437
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.53682	-2.53494
icsd-69557-10-[CdI2(hP9)]	-2.5314	-2.53293
icsd-239-10-[Cu3Se2]	-2.53004	-2.53276
icsd-59586-01-[Pd5Th3]	-2.52209	-2.51672
icsd-161133-10-[Fe2Si(HT)]	-2.52153	-2.5217
icsd-105948-01-[InNi2]	-2.52153	-2.5217
icsd-105726-01-[Pd5Ti3]	-2.51211	-2.50929
icsd-635208-10-[CoGa3]	-2.51018	-2.50167
icsd-103995-01-[Ga3Ti2]	-2.48362	-2.4876
icsd-629380-10-[Al3Os2]	-2.46848	-2.47087
icsd-659829-01-[Al2Li3]	-2.45511	-2.45382
icsd-655706-10-[Cu2Te(HT)]	-2.44736	-2.45756
icsd-30446-01-[Fe2B]	-2.42933	-2.42906
icsd-629406-10-[Cu4Ti3]	-2.40727	-2.40031
icsd-639879-10-[In5In4]	-2.38096	-2.38847
icsd-73839-10-[Ni3S2]	-2.3499	-2.34743
icsd-106786-10-[Hg2Pt]	-2.34924	-2.3514
icsd-169457-10-[ZrH2]	-2.34869	-2.34553
icsd-248490-10-[Pt2Si]	-2.34865	-2.3456
icsd-638227-10-[Fluorite-CaF2]	-2.34864	-2.34562
icsd-102712-01-[CoU]	-2.31832	-2.33866
icsd-633467-01-[FeSe(tP2)]	-2.31406	-2.31837
icsd-59508-01-[AuCu]	-2.31406	-2.31837
icsd-108707-01-[HgMn]	-2.31405	-2.31837
icsd-42428-01-[Fe3Pt]	-2.31404	-2.31838
icsd-106325-01-[BiIn]	-2.31401	-2.31863
icsd-105636-01-[PbU]	-2.30602	-2.3049
icsd-611457-01-[NbAs]	-2.30602	-2.3049
icsd-103775-01-[NaTl]	-2.2924	-2.28687
icsd-240119-01-[AlLi]	-2.29239	-2.28669
icsd-185626-10-[Al3Ni2]	-2.27873	-2.30592
icsd-639227-10-[Si2U3]	-2.27748	-2.27703
icsd-618295-01-[MoC1-x]	-2.27368	-2.27536
icsd-262070-01-[AlLi(hP8)]	-2.26593	-2.26435
icsd-16606-01-[Nb3Te4]	-2.25509	-2.25992
icsd-650527-01-[CsCl]	-2.24101	-2.25468
icsd-659856-01-[LiPt]	-2.23053	-2.23836
icsd-644708-01-[WC]	-2.23053	-2.23836
icsd-626692-01-[Nickeline-NiAs]	-2.22884	-2.22639
icsd-168897-01-[LaI]	-2.22884	-2.22639
icsd-618702-01-[ScTe]	-2.22784	-2.2259
icsd-611618-01-[TiAs]	-2.22783	-2.22589
icsd-52294-01-[GeTe(supercell)]	-2.2266	-2.2254
icsd-659806-01-[GeTe(subcell)]	-2.2266	-2.22541
icsd-639037-01-[HgIn]	-2.2266	-2.22541
icsd-100654-01-[BiSe]	-2.21293	-2.20867
icsd-635060-01-[Fersilicite-FeSi]	-2.2013	-2.20168
icsd-639879-01-[In5In4]	-2.17516	-2.17571
icsd-55492-01-[BaPt]	-2.16179	-2.16308
icsd-16606-10-[Nb3Te4]	-2.14348	-2.12936
icsd-629406-01-[Cu4Ti3]	-2.08849	-2.06063
icsd-659829-10-[Al2Li3]	-2.08565	-2.08366
icsd-103995-10-[Ga3Ti2]	-2.08172	-2.09756
icsd-639227-01-[Si2U3]	-2.08115	-2.08145
icsd-629380-01-[Al3Os2]	-2.05453	-2.05651
icsd-185626-01-[Al3Ni2]	-2.03276	-2.04735
icsd-59586-10-[Pd5Th3]	-2.01359	-2.02784
icsd-105726-10-[Pd5Ti3]	-2.00694	-2.01254
icsd-239-01-[Cu3Se2]	-1.99998	-1.99949
icsd-611176-10-[Fe2P]	-1.959	-1.9457
icsd-30446-10-[Fe2B]	-1.92994	-1.92239
icsd-58471-10-[CuZr2]	-1.9254	-1.92626
icsd-652553-01-[AlCr2-MoSi2]	-1.92516	-1.92633
icsd-58607-01-[Au2Ti]	-1.92514	-1.92633
icsd-161109-01-[CoSn]	-1.92435	-1.92417
icsd-16504-10-[CrSi2]	-1.91814	-1.88619
icsd-106786-01-[Hg2Pt]	-1.91706	-1.89272
icsd-5258-10-[FeSi2]	-1.88826	-1.88208
icsd-161133-01-[Fe2Si(HT)]	-1.8728	-1.87127
icsd-105948-10-[InNi2]	-1.87279	-1.87127
icsd-155842-01-[Co5Fe11]	-1.86057	-1.86023
icsd-73839-01-[Ni3S2]	-1.8594	-1.86562
icsd-181788-01-[NaCl]	-1.8568	-1.87011
icsd-42472-01-[CoO]	-1.8568	-1.87004
icsd-69557-01-[CdI2(hP9)]	-1.84462	-1.83775
icsd-655706-01-[Cu2Te(HT)]	-1.83934	-1.83652
icsd-635642-10-[Hg5Mn2]	-1.83735	-1.81753
icsd-610464-01-[PbClF/Cu2Sb]	-1.82599	-1.82601
icsd-409859-01-[La2Sb]	-1.8204	-1.81963
icsd-105191-10-[Al3Ti]	-1.76026	-1.76456
icsd-420250-10-[LiPd2Tl]	-1.76025	-1.76456
icsd-625334-10-[Laves(2H)-MgZn2]	-1.75188	-1.75226
icsd-246555-01-[Co2Nd]	-1.73765	-1.73773
icsd-189695-10-[CuHg2Ti]	-1.73265	-1.75426
icsd-188260-01-[Heusler-AlCu2Mn]	-1.73265	-1.75426
icsd-643301-10-[Au3Cd]	-1.73119	-1.72896
icsd-416747-10-[Al3Zr]	-1.73115	-1.72896
icsd-640726-01-[CuSmP2]	-1.73113	-1.72896
icsd-260285-10-[UCl3]	-1.72033	-1.72574
icsd-104506-10-[Ni3Sn]	-1.72029	-1.72571
icsd-635208-01-[CoGa3]	-1.71709	-1.73757
icsd-649037-10-[Ni3Ti]	-1.71464	-1.71578
icsd-638227-01-[Fluorite-CaF2]	-1.71026	-1.7051
icsd-248490-01-[Pt2Si]	-1.71025	-1.70507
icsd-169457-01-[ZrH2]	-1.71023	-1.70507
icsd-69199-10-[U3Si]	-1.70804	-1.69894
icsd-609153-10-[AlPt3]	-1.70662	-1.69899
icsd-99787-01-[Fe3Pt]	-1.70662	-1.69904
icsd-181127-01-[Auricupride-AuCu3]	-1.70662	-1.69903
icsd-648572-10-[CuInPt2]	-1.70661	-1.69903
icsd-107998-01-[MoNi4]	-1.63855	-1.64825
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.63821	-1.64055
icsd-648748-01-[Pd4Se]	-1.60753	-1.63813
icsd-639148-01-[NiHg4]	-1.59569	-1.60103
icsd-108762-01-[Hg4Pt]	-1.59569	-1.60103
icsd-424636-01-[MnGa4]	-1.59569	-1.60103
icsd-150584-01-[Fe13Ge3]	-1.58036	-1.59083
icsd-42773-01-[IrGe4]	-1.57994	-1.59527
icsd-167735-01-[Ru2B3]	-1.54915	-1.53532
icsd-105521-01-[Al5W]	-1.52649	-1.52964
icsd-97006-01-[InMg2]	-1.37887	-1.36167
icsd-58745-10-[Fe6Ge6Mg]	-1.15401	-1.18505

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.914	7.552	7.552	7.552	90.0	90.0	90.0
DFT	27.045	7.564	7.564	7.564	90.0	90.0	90.0

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

1	2	3	4	5	6
71.3	37.3	37.3	0.0	0.0	0.0
37.3	71.3	37.3	0.0	0.0	0.0
37.3	37.3	71.3	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.825	4.892	4.892	6.182	99.14	80.86	115.71
DFT	28.482	5.479	5.479	6.573	90.0	90.0	120.0

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

1	2	3	4	5	6
142.5	31.5	16.4	-7.8	-17.0	-8.1
31.5	129.3	11.0	20.1	-2.6	-6.6
16.4	11.0	116.4	8.9	-14.2	-6.3
-7.8	20.1	8.9	30.5	0.5	-4.9
-17.0	-2.6	-14.2	0.5	30.0	-4.8
-8.1	-6.6	-6.3	-4.9	-4.8	52.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.576	3.447	3.447	5.36	90.0	90.0	120.0
DFT	27.324	3.455	3.455	5.287	90.0	90.0	120.0

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

1	2	3	4	5	6
16.7	15.9	17.1	0.0	0.0	0.0
15.9	16.7	17.1	0.0	0.0	0.0
17.1	17.1	70.9	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	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.273	7.355	7.355	5.041	90.0	90.0	90.0
DFT	29.481	7.469	7.469	5.285	90.0	90.0	90.0

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

1	2	3	4	5	6
35.2	23.1	17.4	0.0	0.0	-4.2
23.1	35.2	17.4	0.0	0.0	4.2
17.4	17.4	29.3	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
-4.2	4.2	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.719	4.727	4.727	9.565	90.0	90.0	90.0
DFT	26.901	4.709	4.709	9.704	90.0	90.0	90.0

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

1	2	3	4	5	6
58.9	37.5	31.6	0.0	0.0	0.0
37.5	58.9	31.6	0.0	0.0	0.0
31.6	31.6	49.5	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.341	3.601	3.601	3.601	90.0	90.0	90.0
DFT	26.396	3.751	3.751	3.751	90.0	90.0	90.0

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

1	2	3	4	5	6
27.8	38.4	38.4	0.0	0.0	0.0
38.4	27.8	38.4	0.0	0.0	0.0
38.4	38.4	27.8	0.0	0.0	0.0
0.0	0.0	0.0	58.7	0.0	0.0
0.0	0.0	0.0	0.0	58.7	0.0
0.0	0.0	0.0	0.0	0.0	58.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.318	4.661	4.661	4.661	90.0	90.0	90.0
DFT	29.383	4.898	4.898	4.898	90.0	90.0	90.0

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

1	2	3	4	5	6
34.6	29.1	29.1	0.0	0.0	0.0
29.1	34.6	29.1	0.0	0.0	0.0
29.1	29.1	34.6	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.962	5.345	3.405	8.89	90.0	90.0	90.0
DFT	29.512	4.267	4.267	9.725	90.0	90.0	90.0

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

1	2	3	4	5	6
50.2	20.8	7.1	0.0	0.0	0.0
20.8	48.9	14.0	0.0	0.0	0.0
7.1	14.0	31.2	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	14.0	0.0
0.0	0.0	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.704	4.739	4.739	19.029	90.0	90.0	90.0
DFT	26.986	4.719	4.719	19.393	90.0	90.0	90.0

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

1	2	3	4	5	6
57.3	35.3	31.4	0.0	0.0	0.0
35.3	57.3	31.4	0.0	0.0	0.0
31.4	31.4	53.0	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	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.673	6.121	6.121	6.121	90.0	90.0	90.0
DFT	27.758	6.056	6.056	6.056	90.0	90.0	90.0

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

1	2	3	4	5	6
37.2	23.0	19.8	1.3	0.0	0.0
23.0	45.0	22.8	-0.9	0.0	0.0
19.8	22.8	41.2	0.4	0.0	0.0
1.3	-0.9	0.4	-171544.5	0.0	0.0
0.0	0.0	0.0	0.0	-171544.7	0.0
0.0	0.0	0.0	0.0	0.0	-171544.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.928	9.134	9.134	3.467	90.0	90.0	90.0
DFT	29.341	8.931	8.931	3.678	90.0	90.0	90.0

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

1	2	3	4	5	6
32.9	19.5	20.4	0.0	0.0	0.0
19.5	32.9	20.4	0.0	0.0	0.0
20.4	20.4	41.0	0.0	0.0	0.0
0.0	0.0	0.0	14.8	0.0	0.0
0.0	0.0	0.0	0.0	14.8	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.949	6.349	7.052	5.36	90.0	90.0	123.73
DFT	29.277	6.926	6.926	5.637	90.0	90.0	120.0

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

1	2	3	4	5	6
45.1	15.7	6.3	0.0	0.0	1.4
15.7	40.3	8.2	0.0	0.0	4.4
6.3	8.2	49.0	0.0	0.0	-2.3
0.0	0.0	0.0	7.5	-1.8	0.0
0.0	0.0	0.0	-1.8	6.0	0.0
1.4	4.4	-2.3	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	27.86	4.234	13.594	8.713	90.0	90.0	90.0
DFT	28.315	3.587	16.496	8.614	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	21.5	28.6	0.0	0.0	0.0
21.5	48.4	19.9	0.0	0.0	0.0
28.6	19.9	48.0	0.0	0.0	0.0
0.0	0.0	0.0	11.7	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	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.658	5.17	5.17	7.556	90.0	90.0	90.0
DFT	31.629	5.08	5.08	7.355	90.0	90.0	90.0

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

1	2	3	4	5	6
31.3	6.9	15.4	0.0	0.0	0.0
6.9	31.3	15.4	0.0	0.0	0.0
15.4	15.4	30.9	0.0	0.0	0.0
0.0	0.0	0.0	1.2	0.0	0.0
0.0	0.0	0.0	0.0	1.2	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.068	6.81	6.81	5.392	90.0	90.0	120.0
DFT	27.173	6.716	6.716	5.566	90.0	90.0	120.0

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

1	2	3	4	5	6
21.1	14.4	23.7	0.0	0.0	0.0
14.4	21.1	23.7	0.0	0.0	0.0
23.7	23.7	48.5	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	12.0	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.836	6.75	6.75	10.883	90.0	90.0	120.0
DFT	27.169	6.759	6.759	10.986	90.0	90.0	120.0

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

1	2	3	4	5	6
39.2	23.8	29.9	0.0	0.0	0.0
23.8	39.2	29.9	0.0	0.0	0.0
29.9	29.9	52.1	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.31	9.125	9.125	3.409	90.0	90.0	120.0
DFT	27.942	9.367	9.367	3.31	90.0	90.0	120.0

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

1	2	3	4	5	6
38.3	22.3	17.5	0.0	0.0	0.0
22.3	38.3	17.5	0.0	0.0	0.0
17.5	17.5	40.8	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.532	8.235	8.235	4.207	90.0	90.0	90.0
DFT	28.537	8.303	8.303	4.14	90.0	90.0	90.0

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

1	2	3	4	5	6
35.8	16.0	28.6	0.0	0.0	0.3
16.0	35.8	28.6	0.0	0.0	-0.3
28.6	28.6	41.8	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	0.0
0.3	-0.3	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.003	5.882	5.882	10.816	90.0	90.0	120.0
DFT	28.368	6.098	6.098	10.571	90.0	90.0	120.0

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

1	2	3	4	5	6
44.2	28.8	17.8	0.0	0.0	0.0
28.8	44.2	17.8	0.0	0.0	0.0
17.8	17.8	72.6	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	13.2	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.953	5.801	5.801	8.633	90.0	90.0	120.0
DFT	27.296	5.743	5.743	8.601	90.0	90.0	120.0

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

1	2	3	4	5	6
44.4	31.6	26.7	0.0	0.0	0.0
31.6	44.4	26.7	0.0	0.0	0.0
26.7	26.7	66.3	0.0	0.0	0.0
0.0	0.0	0.0	-7.1	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	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.269	7.491	7.491	7.491	90.0	90.0	90.0
DFT	27.452	7.601	7.601	7.601	90.0	90.0	90.0

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

1	2	3	4	5	6
15.7	23.7	23.7	0.0	0.0	0.0
23.7	15.7	23.7	0.0	0.0	0.0
23.7	23.7	15.7	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	18.2	0.0
0.0	0.0	0.0	0.0	0.0	18.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.909	6.893	4.081	6.233	90.0	90.0	107.22
DFT	27.007	5.37	5.37	6.489	90.0	90.0	120.0

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

1	2	3	4	5	6
49.2	22.9	17.4	0.0	0.0	-5.7
22.9	48.3	24.9	0.0	0.0	6.0
17.4	24.9	75.3	0.0	0.0	-2.5
0.0	0.0	0.0	5.8	4.5	0.0
0.0	0.0	0.0	4.5	18.8	0.0
-5.7	6.0	-2.5	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.696	4.744	4.744	4.744	90.0	90.0	90.0
DFT	26.872	4.755	4.755	4.755	90.0	90.0	90.0

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

1	2	3	4	5	6
57.0	33.3	33.3	0.0	0.0	0.0
33.3	57.0	33.3	0.0	0.0	0.0
33.3	33.3	57.0	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	9.2	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.733	3.476	3.476	10.6	90.0	90.0	120.0
DFT	27.354	3.441	3.441	10.672	90.0	90.0	120.0

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

1	2	3	4	5	6
18.9	17.9	22.8	0.0	0.0	0.0
17.9	18.9	22.8	0.0	0.0	0.0
22.8	22.8	69.2	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
0.0	0.0	0.0	0.0	0.0	0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.747	4.72	4.72	9.247	90.0	90.0	90.0
DFT	28.267	4.848	4.848	9.621	90.0	90.0	90.0

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

1	2	3	4	5	6
29.7	25.7	7.6	0.0	0.0	0.0
25.7	29.7	7.6	0.0	0.0	0.0
7.6	7.6	39.9	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	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.614	9.287	9.287	3.201	90.0	90.0	90.0
DFT	27.419	7.949	7.949	4.34	90.0	90.0	90.0

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

1	2	3	4	5	6
-26918.6	-15676.8	-42009.1	0.0	0.0	3.0
-15676.8	-11989.3	-2523.3	-4243.7	-4249.2	1719.6
-42009.1	-2523.3	50.8	0.0	0.0	0.0
0.0	-4243.7	0.0	12.2	0.0	0.0
0.0	-4249.2	0.0	0.0	12.2	0.0
3.0	1719.6	0.0	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.013	6.454	6.454	9.984	90.0	90.0	120.0
DFT	29.667	6.382	6.382	10.092	90.0	90.0	120.0

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

1	2	3	4	5	6
47.5	37.8	33.6	0.0	0.0	0.0
37.8	47.5	33.6	0.0	0.0	0.0
33.6	33.6	64.8	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	4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.205	5.76	5.76	8.522	90.0	90.0	120.0
DFT	28.275	5.808	5.808	8.712	90.0	90.0	120.0

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

1	2	3	4	5	6
35.0	18.3	9.1	0.0	0.0	0.0
18.3	35.1	9.1	0.0	0.0	0.0
9.1	9.1	60.6	0.0	0.0	0.0
0.0	0.0	0.0	8.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.231	6.508	6.508	6.508	90.0	90.0	90.0
DFT	27.724	7.626	7.626	7.626	90.0	90.0	90.0

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

1	2	3	4	5	6
158.9	261.6	261.6	0.0	0.0	0.0
261.6	158.9	261.6	0.0	0.0	0.0
261.6	261.6	158.9	0.0	0.0	0.0
0.0	0.0	0.0	72.1	0.0	0.0
0.0	0.0	0.0	0.0	72.1	0.0
0.0	0.0	0.0	0.0	0.0	72.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.209	6.544	6.544	10.877	90.0	90.0	120.0
DFT	29.215	6.908	6.908	11.31	90.0	90.0	120.0

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

1	2	3	4	5	6
30.1	27.3	14.2	0.0	0.0	0.0
27.3	30.1	14.2	0.0	0.0	0.0
14.2	14.2	43.2	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.0	0.0	0.0	0.0	0.3	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.016	3.222	3.222	5.012	90.0	90.0	90.0
DFT	26.394	3.25	3.25	4.997	90.0	90.0	90.0

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

1	2	3	4	5	6
59.0	38.8	29.2	0.0	0.0	0.0
38.8	59.0	29.2	0.0	0.0	0.0
29.2	29.2	49.1	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	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.551	7.877	7.877	7.877	90.0	90.0	90.0
DFT	28.438	7.691	7.691	7.691	90.0	90.0	90.0

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

1	2	3	4	5	6
20.9	20.2	20.2	0.0	0.0	0.0
20.2	20.9	20.2	0.0	0.0	0.0
20.2	20.2	20.9	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	13.1

Excluded structures (failed due to an error)

• Al3Zr(D023)(x=0.25)