gtinv-722 (Sn-Pb-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	Sn
1.0	0.0	Pb

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-648748-01-[Pd4Se]	-3.10883	-3.11036
icsd-105521-01-[Al5W]	-3.09923	-3.09507
icsd-167735-01-[Ru2B3]	-3.09697	-3.09647
icsd-107998-01-[MoNi4]	-3.09686	-3.0965
icsd-97006-01-[InMg2]	-3.09119	-3.09636
icsd-648572-10-[CuInPt2]	-3.09092	-3.08875
icsd-181127-01-[Auricupride-AuCu3]	-3.09092	-3.08875
icsd-99787-01-[Fe3Pt]	-3.09091	-3.08872
icsd-609153-10-[AlPt3]	-3.0909	-3.0879
icsd-69199-10-[U3Si]	-3.0909	-3.08786
icsd-643301-10-[Au3Cd]	-3.08897	-3.08781
icsd-416747-10-[Al3Zr]	-3.08895	-3.08781
icsd-640726-01-[CuSmP2]	-3.08895	-3.08781
icsd-649037-10-[Ni3Ti]	-3.08783	-3.08268
icsd-105191-10-[Al3Ti]	-3.08524	-3.08813
icsd-420250-10-[LiPd2Tl]	-3.08524	-3.08813
icsd-104506-10-[Ni3Sn]	-3.08451	-3.08449
icsd-260285-10-[UCl3]	-3.08443	-3.08486
icsd-150584-01-[Fe13Ge3]	-3.08317	-3.07989
icsd-58607-01-[Au2Ti]	-3.07586	-3.07857
icsd-652553-01-[AlCr2-MoSi2]	-3.07585	-3.07857
icsd-58471-10-[CuZr2]	-3.07584	-3.07846
icsd-69557-01-[CdI2(hP9)]	-3.0758	-3.0759
icsd-105726-10-[Pd5Ti3]	-3.07001	-3.07093
icsd-103995-10-[Ga3Ti2]	-3.06773	-3.0651
icsd-155842-01-[Co5Fe11]	-3.06665	-3.06487
icsd-611176-10-[Fe2P]	-3.06572	-3.06022
icsd-16504-10-[CrSi2]	-3.06398	-3.05905
icsd-16606-10-[Nb3Te4]	-3.0636	-3.05577
icsd-189695-10-[CuHg2Ti]	-3.06352	-3.06431
icsd-188260-01-[Heusler-AlCu2Mn]	-3.06352	-3.06431
icsd-629406-01-[Cu4Ti3]	-3.0612	-3.06407
icsd-42773-01-[IrGe4]	-3.05584	-3.04816
icsd-106325-01-[BiIn]	-3.05125	-3.05008
icsd-42428-01-[Fe3Pt]	-3.05121	-3.0497
icsd-108707-01-[HgMn]	-3.05107	-3.04962
icsd-59508-01-[AuCu]	-3.05107	-3.04962
icsd-633467-01-[FeSe(tP2)]	-3.05106	-3.04962
icsd-100654-01-[BiSe]	-3.04898	-3.05063
icsd-58745-10-[Fe6Ge6Mg]	-3.04887	-3.04331
icsd-409859-01-[La2Sb]	-3.04852	-3.04984
icsd-105636-01-[PbU]	-3.04843	-3.04882
icsd-611457-01-[NbAs]	-3.04842	-3.04882
icsd-52294-01-[GeTe(supercell)]	-3.04764	-3.04744
icsd-639037-01-[HgIn]	-3.04764	-3.04744
icsd-659806-01-[GeTe(subcell)]	-3.04764	-3.04744
icsd-629380-01-[Al3Os2]	-3.04643	-3.0513
icsd-618702-01-[ScTe]	-3.0456	-3.04586
icsd-611618-01-[TiAs]	-3.0456	-3.04586
icsd-610464-01-[PbClF/Cu2Sb]	-3.04377	-3.03823
icsd-626692-01-[Nickeline-NiAs]	-3.04375	-3.04324
icsd-168897-01-[LaI]	-3.04375	-3.04324
icsd-655706-01-[Cu2Te(HT)]	-3.04343	-3.04402
icsd-629406-10-[Cu4Ti3]	-3.04065	-3.04243
icsd-659829-10-[Al2Li3]	-3.04012	-3.03633
icsd-644708-01-[WC]	-3.03911	-3.03932
icsd-659856-01-[LiPt]	-3.0391	-3.03932
icsd-102712-01-[CoU]	-3.03874	-3.03065
icsd-629380-10-[Al3Os2]	-3.0377	-3.03626
icsd-103995-01-[Ga3Ti2]	-3.03513	-3.03615
icsd-105726-01-[Pd5Ti3]	-3.03409	-3.03366
icsd-625334-10-[Laves(2H)-MgZn2]	-3.03201	-3.03108
icsd-5258-10-[FeSi2]	-3.03127	-3.02873
icsd-635642-10-[Hg5Mn2]	-3.03016	-3.03045
icsd-59586-10-[Pd5Th3]	-3.02936	-3.03191
icsd-58471-01-[CuZr2]	-3.02804	-3.0287
icsd-58607-10-[Au2Ti]	-3.02796	-3.02877
icsd-652553-10-[AlCr2-MoSi2]	-3.02795	-3.02878
icsd-69557-10-[CdI2(hP9)]	-3.02607	-3.02825
icsd-239-01-[Cu3Se2]	-3.02414	-3.02373
icsd-155842-10-[Co5Fe11]	-3.0233	-3.02449
icsd-650527-01-[CsCl]	-3.02058	-3.01667
icsd-103775-01-[NaTl]	-3.0197	-3.01893
icsd-240119-01-[AlLi]	-3.0197	-3.01788
icsd-618295-01-[MoC1-x]	-3.01783	-3.01661
icsd-640726-10-[CuSmP2]	-3.01627	-3.01652
icsd-416747-01-[Al3Zr]	-3.01627	-3.01652
icsd-643301-01-[Au3Cd]	-3.01627	-3.01652
icsd-105191-01-[Al3Ti]	-3.01623	-3.01623
icsd-420250-01-[LiPd2Tl]	-3.01623	-3.01623
icsd-639879-10-[In5In4]	-3.01571	-3.01619
icsd-609153-01-[AlPt3]	-3.01434	-3.0168
icsd-69199-01-[U3Si]	-3.01434	-3.01678
icsd-181127-10-[Auricupride-AuCu3]	-3.01433	-3.01669
icsd-99787-10-[Fe3Pt]	-3.01433	-3.01669
icsd-648572-01-[CuInPt2]	-3.01433	-3.01669
icsd-246555-01-[Co2Nd]	-3.01286	-3.01479
icsd-649037-01-[Ni3Ti]	-3.01128	-3.00899
icsd-107998-10-[MoNi4]	-3.00999	-3.01003
icsd-659829-01-[Al2Li3]	-3.00995	-3.00239
icsd-260285-01-[UCl3]	-3.00746	-3.00499
icsd-104506-01-[Ni3Sn]	-3.00742	-3.00509
icsd-16504-01-[CrSi2]	-3.00733	-3.00768
icsd-635060-01-[Fersilicite-FeSi]	-3.00696	-3.00636
icsd-611176-01-[Fe2P]	-3.0069	-2.9975
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.00387	-3.003
icsd-59586-01-[Pd5Th3]	-3.00268	-3.00264
icsd-106786-01-[Hg2Pt]	-3.00178	-3.00326
icsd-105521-10-[Al5W]	-3.00009	-2.99932
icsd-105948-01-[InNi2]	-2.99886	-2.9992
icsd-161133-10-[Fe2Si(HT)]	-2.99886	-2.9992
icsd-189695-01-[CuHg2Ti]	-2.99369	-2.9795
icsd-188260-10-[Heusler-AlCu2Mn]	-2.99368	-2.9795
icsd-239-10-[Cu3Se2]	-2.99344	-2.99528
icsd-639227-10-[Si2U3]	-2.99066	-2.99028
icsd-185626-01-[Al3Ni2]	-2.984	-2.98409
icsd-150584-10-[Fe13Ge3]	-2.98266	-2.97119
icsd-30446-01-[Fe2B]	-2.98125	-2.98068
icsd-610464-10-[PbClF/Cu2Sb]	-2.98123	-2.97585
icsd-409859-10-[La2Sb]	-2.97907	-2.98212
icsd-185626-10-[Al3Ni2]	-2.97845	-2.968
icsd-97006-10-[InMg2]	-2.97835	-2.9749
icsd-248490-10-[Pt2Si]	-2.97208	-2.97247
icsd-638227-10-[Fluorite-CaF2]	-2.97207	-2.97242
icsd-169457-10-[ZrH2]	-2.97203	-2.97232
icsd-635642-01-[Hg5Mn2]	-2.97093	-2.97444
icsd-16606-01-[Nb3Te4]	-2.9708	-2.96399
icsd-73839-01-[Ni3S2]	-2.96925	-2.96287
icsd-5258-01-[FeSi2]	-2.96313	-2.96276
icsd-639227-01-[Si2U3]	-2.95716	-2.95555
icsd-655706-10-[Cu2Te(HT)]	-2.95582	-2.95596
icsd-30446-10-[Fe2B]	-2.95399	-2.95391
icsd-42773-10-[IrGe4]	-2.94881	-2.94543
icsd-648748-10-[Pd4Se]	-2.93218	-2.92801
icsd-181788-01-[NaCl]	-2.92777	-2.93054
icsd-42472-01-[CoO]	-2.92774	-2.92944
icsd-55492-01-[BaPt]	-2.92649	-2.92655
icsd-169457-01-[ZrH2]	-2.92106	-2.92048
icsd-248490-01-[Pt2Si]	-2.92104	-2.92056
icsd-638227-01-[Fluorite-CaF2]	-2.92104	-2.92073
icsd-161109-01-[CoSn]	-2.91484	-2.92228
icsd-262070-01-[AlLi(hP8)]	-2.91448	-2.91383
icsd-106786-10-[Hg2Pt]	-2.91181	-2.91729
icsd-73839-10-[Ni3S2]	-2.90507	-2.90737
icsd-167735-10-[Ru2B3]	-2.90488	-2.9042
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.89611	-2.89722
icsd-58745-01-[Fe6Ge6Mg]	-2.88143	-2.87569
icsd-625334-01-[Laves(2H)-MgZn2]	-2.8738	-2.87489
icsd-635208-01-[CoGa3]	-2.85961	-2.8566
icsd-635208-10-[CoGa3]	-2.85066	-2.84945
icsd-246555-10-[Co2Nd]	-2.83498	-2.83523
icsd-424636-10-[MnGa4]	-2.75843	-2.75728
icsd-108762-10-[Hg4Pt]	-2.75834	-2.75728
icsd-639148-10-[NiHg4]	-2.75834	-2.75728
icsd-108762-01-[Hg4Pt]	-2.74266	-2.74299
icsd-639148-01-[NiHg4]	-2.74266	-2.74299
icsd-424636-01-[MnGa4]	-2.74266	-2.74299

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.187	7.846	7.846	7.846	90.0	90.0	90.0
DFT	30.249	7.851	7.851	7.851	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	44.3	44.3	0.0	0.0	0.0
44.3	46.4	44.3	0.0	0.0	0.0
44.3	44.3	46.4	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 (WC(Bh)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.084	3.477	3.477	5.748	90.0	90.0	120.0
DFT	29.809	3.446	3.446	5.796	90.0	90.0	120.0

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

1	2	3	4	5	6
50.6	33.1	22.8	0.0	0.0	0.0
33.1	50.6	22.8	0.0	0.0	0.0
22.8	22.8	53.9	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	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.057	8.998	8.998	3.589	90.0	90.0	90.0
DFT	28.814	7.859	7.859	4.665	90.0	90.0	90.0

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

1	2	3	4	5	6
57.6	31.5	42.0	0.0	0.0	7.7
31.5	57.6	42.0	0.0	0.0	-7.7
42.0	42.0	55.8	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
7.7	-7.7	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.219	4.977	4.977	10.084	90.0	90.0	90.0
DFT	30.929	4.988	4.988	9.944	90.0	90.0	90.0

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

1	2	3	4	5	6
48.9	41.2	40.4	0.0	0.0	0.0
41.2	48.9	40.4	0.0	0.0	0.0
40.4	40.4	51.4	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	14.9	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.617	3.942	3.942	3.942	90.0	90.0	90.0
DFT	29.844	3.908	3.908	3.908	90.0	90.0	90.0

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

1	2	3	4	5	6
35.6	44.2	44.2	0.0	0.0	0.0
44.2	35.6	44.2	0.0	0.0	0.0
44.2	44.2	35.6	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.067	4.881	4.881	4.881	90.0	90.0	90.0
DFT	28.982	4.876	4.876	4.876	90.0	90.0	90.0

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

1	2	3	4	5	6
40.8	38.7	38.7	0.0	0.0	0.0
38.7	40.8	38.7	0.0	0.0	0.0
38.7	38.7	40.8	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.67	4.562	4.562	8.84	90.0	90.0	90.0
DFT	30.585	4.69	4.69	8.341	90.0	90.0	90.0

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

1	2	3	4	5	6
53.7	44.9	44.4	0.0	0.0	0.0
44.9	53.7	44.4	0.0	0.0	0.0
44.4	44.4	71.7	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.096	4.984	4.984	20.026	90.0	90.0	90.0
DFT	30.938	4.992	4.992	19.868	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	40.0	39.6	0.0	0.0	0.0
40.0	47.7	39.6	0.0	0.0	0.0
39.6	39.6	50.3	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	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.03	6.285	6.285	6.285	90.0	90.0	90.0
DFT	30.395	6.242	6.242	6.242	90.0	90.0	90.0

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

1	2	3	4	5	6
25.6	50.2	50.2	0.0	-0.1	-1707.4
50.2	25.6	50.2	0.0	0.0	-1685.3
50.2	50.2	25.6	0.1	0.0	-1707.8
0.0	0.0	0.1	-2902.2	0.0	-5615.0
-0.1	0.0	0.0	0.0	-2896.0	-5615.1
-1707.4	-1685.3	-1707.8	-5615.0	-5615.1	-12681.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.665	8.28	10.566	3.619	90.0	90.0	90.0
DFT	30.92	9.332	9.332	3.551	90.0	90.0	90.0

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

1	2	3	4	5	6
42.0	36.5	37.5	0.0	0.0	0.0
36.5	49.6	39.3	0.0	0.0	0.0
37.5	39.3	48.5	0.0	0.0	0.0
0.0	0.0	0.0	13.7	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.085	6.891	6.891	5.659	90.0	90.0	120.0
DFT	28.773	6.841	6.841	5.679	90.0	90.0	120.0

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

1	2	3	4	5	6
53.2	44.5	29.8	0.0	0.0	0.0
44.5	53.2	29.8	0.0	0.0	0.0
29.8	29.8	65.1	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.963	3.466	17.025	9.445	90.0	90.0	90.0
DFT	30.707	3.444	16.515	9.719	90.0	90.0	90.0

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

1	2	3	4	5	6
57.9	31.6	30.2	0.0	0.0	0.0
31.6	54.3	34.2	0.0	0.0	0.0
30.2	34.2	59.3	0.0	0.0	0.0
0.0	0.0	0.0	5.0	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	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.691	4.735	4.735	8.48	90.0	90.0	90.0
DFT	31.996	4.776	4.776	8.415	90.0	90.0	90.0

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

1	2	3	4	5	6
53.2	42.8	40.4	0.0	0.0	0.0
42.8	53.2	40.4	0.0	0.0	0.0
40.4	40.4	66.3	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	-0.3	0.0
0.0	0.0	0.0	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.964	7.04	7.04	5.771	90.0	90.0	120.0
DFT	30.847	6.983	6.983	5.843	90.0	90.0	120.0

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

1	2	3	4	5	6
52.1	38.0	28.6	0.0	0.0	0.0
38.0	52.1	28.6	0.0	0.0	0.0
28.6	28.6	59.1	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.955	7.045	7.045	11.522	90.0	90.0	120.0
DFT	30.958	7.022	7.022	11.6	90.0	90.0	120.0

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

1	2	3	4	5	6
53.6	37.8	30.3	0.0	0.0	0.0
37.8	53.6	30.3	0.0	0.0	0.0
30.3	30.3	60.2	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.18	3.477	12.732	12.272	90.0	90.0	90.0
DFT	29.619	3.431	14.178	10.96	90.0	90.0	90.0

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

1	2	3	4	5	6
50.5	28.5	28.0	0.0	0.0	0.0
28.5	51.2	37.4	0.0	0.0	0.0
28.0	37.4	51.5	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	7.4	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.493	7.96	7.96	4.97	90.0	90.0	90.0
DFT	31.071	7.906	7.906	4.971	90.0	90.0	90.0

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

1	2	3	4	5	6
52.6	35.5	41.0	0.0	0.0	-4.3
35.5	52.6	41.0	0.0	0.0	4.3
41.0	41.0	50.9	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
-4.3	4.3	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.45	5.988	5.988	11.38	90.0	90.0	120.0
DFT	30.101	6.455	6.455	10.011	90.0	90.0	120.0

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

1	2	3	4	5	6
50.9	33.7	24.4	0.0	0.0	0.0
33.7	50.9	24.4	0.0	0.0	0.0
24.4	24.4	61.6	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.454	6.066	6.066	8.884	90.0	90.0	120.0
DFT	30.83	6.02	6.02	8.84	90.0	90.0	120.0

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

1	2	3	4	5	6
69.9	46.1	31.7	0.0	0.0	0.0
46.1	69.9	31.7	0.0	0.0	0.0
31.7	31.7	64.0	0.0	0.0	0.0
0.0	0.0	0.0	-4.0	0.0	0.0
0.0	0.0	0.0	0.0	-4.0	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.708	7.976	7.976	7.976	90.0	90.0	90.0
DFT	30.789	7.898	7.898	7.898	90.0	90.0	90.0

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

1	2	3	4	5	6
42.4	45.8	45.8	0.0	0.0	0.0
45.8	42.4	45.8	0.0	0.0	0.0
45.8	45.8	42.4	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	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.188	5.666	5.666	6.73	90.0	90.0	120.0
DFT	30.626	5.61	5.61	6.742	90.0	90.0	120.0

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

1	2	3	4	5	6
61.0	44.4	31.2	0.0	0.0	0.0
44.4	61.0	31.2	0.0	0.0	0.0
31.2	31.2	75.0	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.0	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.941	4.983	4.983	4.983	90.0	90.0	90.0
DFT	30.891	4.981	4.981	4.981	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	38.8	38.8	0.0	0.0	0.0
38.8	47.7	38.8	0.0	0.0	0.0
38.8	38.8	47.7	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	14.7	0.0
0.0	0.0	0.0	0.0	0.0	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.124	3.478	3.478	11.505	90.0	90.0	120.0
DFT	29.981	3.468	3.468	11.512	90.0	90.0	120.0

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

1	2	3	4	5	6
51.0	33.0	23.6	0.0	0.0	0.0
33.0	51.1	23.6	0.0	0.0	0.0
23.6	23.6	61.4	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.995	4.855	4.855	9.839	90.0	90.0	90.0
DFT	28.996	4.877	4.877	9.753	90.0	90.0	90.0

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

1	2	3	4	5	6
39.9	40.9	35.6	0.0	0.0	0.0
40.9	39.9	35.6	0.0	0.0	0.0
35.6	35.6	39.7	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	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.868	8.477	8.477	4.434	90.0	90.0	90.0
DFT	31.511	8.564	8.564	4.297	90.0	90.0	90.0

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

1	2	3	4	5	6
52.7	43.2	42.0	0.0	0.0	0.0
43.2	52.7	42.0	0.0	0.0	0.0
42.0	42.0	48.3	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.003	6.093	6.093	11.572	90.0	90.0	120.0
DFT	32.733	6.69	6.69	10.134	90.0	90.0	120.0

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

1	2	3	4	5	6
52.9	37.6	29.8	0.0	0.0	0.0
37.6	52.9	29.8	0.0	0.0	0.0
29.8	29.8	60.4	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.769	5.969	5.969	8.683	90.0	90.0	120.0
DFT	29.543	5.94	5.94	8.702	90.0	90.0	120.0

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

1	2	3	4	5	6
74.0	52.5	41.2	0.0	0.0	0.0
52.5	74.0	41.2	0.0	0.0	0.0
41.2	41.2	81.3	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	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.474	7.871	7.871	7.871	90.0	90.0	90.0
DFT	29.741	7.807	7.807	7.807	90.0	90.0	90.0

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

1	2	3	4	5	6
42.4	46.6	46.6	0.0	0.0	0.0
46.6	42.4	46.6	0.0	0.0	0.0
46.6	46.6	42.4	0.0	0.0	0.0
0.0	0.0	0.0	18.0	0.0	0.0
0.0	0.0	0.0	0.0	18.0	0.0
0.0	0.0	0.0	0.0	0.0	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.072	6.898	6.898	11.289	90.0	90.0	120.0
DFT	28.942	6.889	6.889	11.266	90.0	90.0	120.0

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

1	2	3	4	5	6
51.6	41.8	29.7	0.0	0.0	0.0
41.8	51.6	29.7	0.0	0.0	0.0
29.7	29.7	63.6	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	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.015	4.872	4.872	19.56	90.0	90.0	90.0
DFT	28.998	4.895	4.895	19.365	90.0	90.0	90.0

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

1	2	3	4	5	6
39.9	40.3	37.3	0.0	0.0	0.0
40.3	39.9	37.3	0.0	0.0	0.0
37.3	37.3	42.6	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	15.2	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.928	3.494	3.494	4.903	90.0	90.0	90.0
DFT	29.972	3.472	3.472	4.974	90.0	90.0	90.0

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

1	2	3	4	5	6
64.6	31.1	44.7	0.0	0.0	0.0
31.1	64.6	44.7	0.0	0.0	0.0
44.7	44.7	57.0	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.466	7.783	7.783	7.783	90.0	90.0	90.0
DFT	28.661	7.711	7.711	7.711	90.0	90.0	90.0

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

1	2	3	4	5	6
44.3	50.5	50.5	0.0	0.0	0.0
50.5	44.3	50.5	0.0	0.0	0.0
50.5	50.5	44.3	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	17.0