pair-52 (Sr-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	Sr
0.3333	-0.4949	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.4949	icsd-105948-10-[InNi2]
0.5	-0.508	icsd-42428-01-[Fe3Pt]
0.5	-0.508	icsd-108707-01-[HgMn]
0.5	-0.508	icsd-633467-01-[FeSe(tP2)]
0.5	-0.508	icsd-59508-01-[AuCu]
0.5	-0.508	icsd-106325-01-[BiIn]
0.6667	-0.4505	icsd-30446-01-[Fe2B]
0.8	-0.3017	icsd-648748-10-[Pd4Se]
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-69199-01-[U3Si]	-2.98757	-2.99183
icsd-609153-01-[AlPt3]	-2.98754	-2.99183
icsd-181127-10-[Auricupride-AuCu3]	-2.98751	-2.99188
icsd-99787-10-[Fe3Pt]	-2.98751	-2.99188
icsd-648572-01-[CuInPt2]	-2.98751	-2.99188
icsd-649037-01-[Ni3Ti]	-2.96755	-2.9781
icsd-260285-01-[UCl3]	-2.95206	-2.95392
icsd-104506-01-[Ni3Sn]	-2.95192	-2.95417
icsd-416747-01-[Al3Zr]	-2.94793	-2.96013
icsd-640726-10-[CuSmP2]	-2.94793	-2.96013
icsd-643301-01-[Au3Cd]	-2.94792	-2.96014
icsd-105191-01-[Al3Ti]	-2.94265	-2.93695
icsd-420250-01-[LiPd2Tl]	-2.94264	-2.93695
icsd-105521-10-[Al5W]	-2.93874	-2.94005
icsd-107998-10-[MoNi4]	-2.91913	-2.92144
icsd-155842-10-[Co5Fe11]	-2.90562	-2.8984
icsd-150584-10-[Fe13Ge3]	-2.8971	-2.89366
icsd-246555-10-[Co2Nd]	-2.89151	-2.89007
icsd-58745-01-[Fe6Ge6Mg]	-2.87936	-2.90412
icsd-59586-01-[Pd5Th3]	-2.87887	-2.88313
icsd-625334-01-[Laves(2H)-MgZn2]	-2.87656	-2.87545
icsd-42773-10-[IrGe4]	-2.86663	-2.86481
icsd-97006-10-[InMg2]	-2.86399	-2.86424
icsd-188260-10-[Heusler-AlCu2Mn]	-2.85893	-2.85422
icsd-189695-01-[CuHg2Ti]	-2.85893	-2.85422
icsd-409859-10-[La2Sb]	-2.85114	-2.84996
icsd-103995-01-[Ga3Ti2]	-2.83995	-2.84007
icsd-105948-01-[InNi2]	-2.83518	-2.8372
icsd-161133-10-[Fe2Si(HT)]	-2.83518	-2.8372
icsd-610464-10-[PbClF/Cu2Sb]	-2.82421	-2.82144
icsd-652553-10-[AlCr2-MoSi2]	-2.81879	-2.82038
icsd-58471-01-[CuZr2]	-2.81878	-2.82038
icsd-58607-10-[Au2Ti]	-2.81877	-2.82038
icsd-611176-01-[Fe2P]	-2.81617	-2.82124
icsd-648748-10-[Pd4Se]	-2.81485	-2.8143
icsd-105726-01-[Pd5Ti3]	-2.814	-2.81362
icsd-629380-10-[Al3Os2]	-2.81343	-2.81302
icsd-16504-01-[CrSi2]	-2.81024	-2.8007
icsd-635642-01-[Hg5Mn2]	-2.80191	-2.81328
icsd-108707-01-[HgMn]	-2.79685	-2.79882
icsd-633467-01-[FeSe(tP2)]	-2.79685	-2.79882
icsd-59508-01-[AuCu]	-2.79685	-2.79882
icsd-106325-01-[BiIn]	-2.79684	-2.7994
icsd-42428-01-[Fe3Pt]	-2.7968	-2.79944
icsd-167735-10-[Ru2B3]	-2.79075	-2.79169
icsd-650527-01-[CsCl]	-2.79008	-2.79125
icsd-102712-01-[CoU]	-2.79004	-2.79214
icsd-659829-01-[Al2Li3]	-2.78097	-2.78697
icsd-639879-10-[In5In4]	-2.77813	-2.78161
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.77512	-2.77747
icsd-16606-01-[Nb3Te4]	-2.76494	-2.76795
icsd-30446-01-[Fe2B]	-2.73659	-2.73242
icsd-618295-01-[MoC1-x]	-2.73521	-2.73257
icsd-239-10-[Cu3Se2]	-2.72529	-2.72681
icsd-106786-10-[Hg2Pt]	-2.72425	-2.72329
icsd-69557-10-[CdI2(hP9)]	-2.70816	-2.70813
icsd-5258-01-[FeSi2]	-2.69646	-2.69591
icsd-639879-01-[In5In4]	-2.67088	-2.67275
icsd-105636-01-[PbU]	-2.67043	-2.66646
icsd-611457-01-[NbAs]	-2.67043	-2.66646
icsd-52294-01-[GeTe(supercell)]	-2.66904	-2.66866
icsd-659806-01-[GeTe(subcell)]	-2.66904	-2.66866
icsd-639037-01-[HgIn]	-2.66904	-2.66866
icsd-618702-01-[ScTe]	-2.66572	-2.66455
icsd-611618-01-[TiAs]	-2.66571	-2.66455
icsd-168897-01-[LaI]	-2.66025	-2.65971
icsd-626692-01-[Nickeline-NiAs]	-2.66024	-2.65971
icsd-635060-01-[Fersilicite-FeSi]	-2.65643	-2.64789
icsd-185626-10-[Al3Ni2]	-2.65049	-2.66
icsd-55492-01-[BaPt]	-2.64837	-2.65048
icsd-629406-10-[Cu4Ti3]	-2.64743	-2.65432
icsd-659856-01-[LiPt]	-2.64659	-2.64826
icsd-644708-01-[WC]	-2.64659	-2.64826
icsd-639227-01-[Si2U3]	-2.64172	-2.63982
icsd-639227-10-[Si2U3]	-2.63943	-2.6378
icsd-73839-10-[Ni3S2]	-2.62425	-2.6271
icsd-635208-10-[CoGa3]	-2.58174	-2.58582
icsd-638227-10-[Fluorite-CaF2]	-2.57781	-2.57977
icsd-169457-10-[ZrH2]	-2.57774	-2.57799
icsd-248490-10-[Pt2Si]	-2.57773	-2.57813
icsd-100654-01-[BiSe]	-2.57689	-2.57745
icsd-185626-01-[Al3Ni2]	-2.57056	-2.54784
icsd-629380-01-[Al3Os2]	-2.56478	-2.57051
icsd-105948-10-[InNi2]	-2.56356	-2.56573
icsd-161133-01-[Fe2Si(HT)]	-2.56356	-2.56573
icsd-103995-10-[Ga3Ti2]	-2.55631	-2.556
icsd-169457-01-[ZrH2]	-2.54645	-2.54835
icsd-59586-10-[Pd5Th3]	-2.54619	-2.54993
icsd-248490-01-[Pt2Si]	-2.54603	-2.54831
icsd-638227-01-[Fluorite-CaF2]	-2.54602	-2.54831
icsd-16606-10-[Nb3Te4]	-2.54314	-2.553
icsd-655706-10-[Cu2Te(HT)]	-2.54278	-2.54605
icsd-262070-01-[AlLi(hP8)]	-2.54229	-2.54503
icsd-239-01-[Cu3Se2]	-2.5356	-2.53535
icsd-105726-10-[Pd5Ti3]	-2.51769	-2.51634
icsd-610464-01-[PbClF/Cu2Sb]	-2.51023	-2.5113
icsd-240119-01-[AlLi]	-2.49548	-2.49513
icsd-103775-01-[NaTl]	-2.49546	-2.4952
icsd-30446-10-[Fe2B]	-2.48378	-2.4847
icsd-639148-10-[NiHg4]	-2.48133	-2.48196
icsd-108762-10-[Hg4Pt]	-2.48133	-2.48196
icsd-424636-10-[MnGa4]	-2.48133	-2.48196
icsd-629406-01-[Cu4Ti3]	-2.48117	-2.48168
icsd-409859-01-[La2Sb]	-2.45227	-2.4506
icsd-652553-01-[AlCr2-MoSi2]	-2.42787	-2.4254
icsd-58607-01-[Au2Ti]	-2.42773	-2.4254
icsd-58471-10-[CuZr2]	-2.42765	-2.4254
icsd-106786-01-[Hg2Pt]	-2.41865	-2.41778
icsd-42472-01-[CoO]	-2.41576	-2.41854
icsd-181788-01-[NaCl]	-2.41573	-2.41843
icsd-73839-01-[Ni3S2]	-2.40045	-2.43108
icsd-16504-10-[CrSi2]	-2.38226	-2.349
icsd-155842-01-[Co5Fe11]	-2.36837	-2.36312
icsd-659829-10-[Al2Li3]	-2.34997	-2.34261
icsd-5258-10-[FeSi2]	-2.34861	-2.34554
icsd-161109-01-[CoSn]	-2.34036	-2.34379
icsd-69557-01-[CdI2(hP9)]	-2.29874	-2.30381
icsd-260285-10-[UCl3]	-2.27051	-2.27116
icsd-104506-10-[Ni3Sn]	-2.2705	-2.27116
icsd-649037-10-[Ni3Ti]	-2.25675	-2.26359
icsd-69199-10-[U3Si]	-2.25422	-2.25715
icsd-609153-10-[AlPt3]	-2.25421	-2.25714
icsd-181127-01-[Auricupride-AuCu3]	-2.25421	-2.25718
icsd-648572-10-[CuInPt2]	-2.25421	-2.25718
icsd-99787-01-[Fe3Pt]	-2.25421	-2.25718
icsd-635642-10-[Hg5Mn2]	-2.2403	-2.22959
icsd-416747-10-[Al3Zr]	-2.19816	-2.20096
icsd-640726-01-[CuSmP2]	-2.19816	-2.20096
icsd-643301-10-[Au3Cd]	-2.19789	-2.20096
icsd-635208-01-[CoGa3]	-2.19676	-2.18275
icsd-105191-10-[Al3Ti]	-2.16962	-2.16717
icsd-420250-10-[LiPd2Tl]	-2.16962	-2.16717
icsd-188260-01-[Heusler-AlCu2Mn]	-2.13917	-2.13377
icsd-189695-10-[CuHg2Ti]	-2.13917	-2.13377
icsd-107998-01-[MoNi4]	-2.10837	-2.10922
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.10248	-2.10259
icsd-42773-01-[IrGe4]	-2.08667	-2.08755
icsd-648748-01-[Pd4Se]	-2.07501	-2.06394
icsd-655706-01-[Cu2Te(HT)]	-2.05745	-2.05795
icsd-167735-01-[Ru2B3]	-2.00676	-2.00792
icsd-150584-01-[Fe13Ge3]	-1.99138	-1.9782
icsd-424636-01-[MnGa4]	-1.93014	-1.9298
icsd-639148-01-[NiHg4]	-1.93014	-1.9298
icsd-108762-01-[Hg4Pt]	-1.93014	-1.9298
icsd-105521-01-[Al5W]	-1.91778	-1.91545
icsd-625334-10-[Laves(2H)-MgZn2]	-1.90154	-1.90162
icsd-246555-01-[Co2Nd]	-1.85479	-1.85452
icsd-97006-01-[InMg2]	-1.84972	-1.85524
icsd-58745-10-[Fe6Ge6Mg]	-1.54729	-1.55488

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.205	8.412	8.412	8.412	90.0	90.0	90.0
DFT	35.5	8.282	8.282	8.282	90.0	90.0	90.0

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

1	2	3	4	5	6
86.8	35.2	35.2	0.0	0.0	0.0
35.2	86.8	35.2	0.0	0.0	0.0
35.2	35.2	86.8	0.0	0.0	0.0
0.0	0.0	0.0	29.4	0.0	0.0
0.0	0.0	0.0	0.0	29.4	0.0
0.0	0.0	0.0	0.0	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.586	5.801	5.801	7.737	90.0	90.0	120.0
DFT	38.06	5.811	5.811	7.81	90.0	90.0	120.0

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

1	2	3	4	5	6
85.6	45.8	18.1	0.0	0.0	0.0
45.8	85.6	18.1	0.0	0.0	0.0
18.1	18.1	58.8	0.0	0.0	0.0
0.0	0.0	0.0	34.5	0.0	0.0
0.0	0.0	0.0	0.0	34.5	0.0
0.0	0.0	0.0	0.0	0.0	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.508	3.98	3.98	5.322	90.0	90.0	120.0
DFT	37.56	4.039	4.039	5.318	90.0	90.0	120.0

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

1	2	3	4	5	6
58.3	38.4	23.1	0.0	0.0	0.0
38.4	58.3	23.1	0.0	0.0	0.0
23.1	23.1	141.3	0.0	0.0	0.0
0.0	0.0	0.0	12.4	0.0	0.0
0.0	0.0	0.0	0.0	12.4	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.418	9.959	9.959	4.478	90.0	90.0	90.0
DFT	46.605	10.512	10.512	4.218	90.0	90.0	90.0

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

1	2	3	4	5	6
33.3	17.0	26.1	0.0	0.0	4.6
17.0	33.3	26.1	0.0	0.0	-4.6
26.1	26.1	37.7	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
4.6	-4.6	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.657	4.919	4.919	10.798	90.0	90.0	90.0
DFT	32.515	5.001	5.001	10.401	90.0	90.0	90.0

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

1	2	3	4	5	6
63.2	44.9	42.1	0.0	0.0	0.0
44.9	63.2	42.1	0.0	0.0	0.0
42.1	42.1	87.5	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
0.0	0.0	0.0	0.0	0.0	32.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.205	4.206	4.206	4.206	90.0	90.0	90.0
DFT	35.501	4.141	4.141	4.141	90.0	90.0	90.0

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

1	2	3	4	5	6
86.8	35.2	35.2	0.0	0.0	0.0
35.2	86.8	35.2	0.0	0.0	0.0
35.2	35.2	86.8	0.0	0.0	0.0
0.0	0.0	0.0	29.4	0.0	0.0
0.0	0.0	0.0	0.0	29.4	0.0
0.0	0.0	0.0	0.0	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.652	5.413	5.413	5.413	90.0	90.0	90.0
DFT	40.046	5.431	5.431	5.431	90.0	90.0	90.0

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

1	2	3	4	5	6
35.7	23.6	23.6	0.0	0.0	0.0
23.6	35.7	23.6	0.0	0.0	0.0
23.6	23.6	35.7	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.941	5.295	5.295	8.976	90.0	90.0	90.0
DFT	41.633	5.353	5.353	8.716	90.0	90.0	90.0

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

1	2	3	4	5	6
49.4	30.2	27.2	0.0	0.0	0.0
30.2	49.4	27.2	0.0	0.0	0.0
27.2	27.2	64.9	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	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.557	4.982	4.982	20.987	90.0	90.0	90.0
DFT	32.258	5.024	5.024	20.445	90.0	90.0	90.0

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

1	2	3	4	5	6
48.4	45.3	31.8	0.0	0.0	0.0
45.3	48.4	31.8	0.0	0.0	0.0
31.8	31.8	48.3	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	30.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.145	6.732	6.732	6.732	90.0	90.0	90.0
DFT	36.888	6.658	6.658	6.658	90.0	90.0	90.0

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

1	2	3	4	5	6
29.6	37.6	37.6	0.0	0.0	0.0
37.6	29.6	37.6	0.0	0.0	0.0
37.6	37.6	29.6	0.0	0.0	0.0
0.0	0.0	0.0	-103472.4	0.0	0.0
0.0	0.0	0.0	0.0	-103472.4	0.0
0.0	0.0	0.0	0.0	0.0	-103472.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.707	8.805	8.805	4.993	90.0	90.0	90.0
DFT	39.243	8.931	8.931	4.92	90.0	90.0	90.0

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

1	2	3	4	5	6
52.7	29.8	37.5	0.0	0.0	0.0
29.8	52.7	37.5	0.0	0.0	0.0
37.5	37.5	76.1	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	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.264	7.875	7.875	5.848	90.0	90.0	120.0
DFT	39.903	7.769	7.769	6.107	90.0	90.0	120.0

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

1	2	3	4	5	6
11.0	3.3	7.3	0.0	0.0	0.1
3.3	11.0	7.3	0.0	0.0	0.0
7.3	7.3	38.3	0.0	0.0	0.0
0.0	0.0	0.0	12.1	0.0	0.0
0.0	0.0	0.0	0.0	12.1	0.0
0.1	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.748	5.035	18.976	6.924	90.85	90.0	90.0
DFT	36.636	4.904	18.423	7.299	90.0	90.0	90.0

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

1	2	3	4	5	6
82.3	35.1	18.3	-0.4	0.0	0.0
35.1	64.4	14.5	-1.2	0.0	0.0
18.3	14.5	64.1	5.2	0.0	0.0
-0.4	-1.2	5.2	11.2	0.0	0.0
0.0	0.0	0.0	0.0	7.3	-0.6
0.0	0.0	0.0	0.0	-0.6	32.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.06	4.994	4.994	7.955	90.0	90.0	90.0
DFT	36.852	5.128	5.128	8.408	90.0	90.0	90.0

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

1	2	3	4	5	6
38.2	28.8	0.6	0.0	0.0	0.0
28.8	38.2	0.6	0.0	0.0	0.0
0.6	0.6	20.8	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	27.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.926	7.487	7.487	5.591	90.0	90.0	120.0
DFT	32.785	7.148	7.148	5.927	90.0	90.0	120.0

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

1	2	3	4	5	6
69.6	56.1	55.4	0.0	0.0	0.0
56.1	69.6	55.4	0.0	0.0	0.0
55.4	55.4	98.4	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	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.217	7.234	7.234	11.727	90.0	90.0	120.0
DFT	32.496	7.173	7.173	11.668	90.0	90.0	120.0

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

1	2	3	4	5	6
52.6	26.9	37.6	0.0	0.0	0.0
26.9	52.6	37.6	0.0	0.0	0.0
37.6	37.6	65.9	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	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.57	9.157	9.157	4.123	90.0	90.0	90.0
DFT	33.272	8.436	8.436	4.675	90.0	90.0	90.0

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

1	2	3	4	5	6
45.6	27.5	35.1	0.0	0.0	1.1
27.5	45.6	35.1	0.0	0.0	-1.1
35.1	35.1	38.2	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
1.1	-1.1	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.605	7.359	7.359	10.646	90.0	90.0	120.0
DFT	42.809	7.266	7.266	11.237	90.0	90.0	120.0

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

1	2	3	4	5	6
27.6	19.8	23.7	0.0	0.0	-0.1
19.8	32.7	25.8	0.0	0.0	0.0
23.7	25.8	58.0	0.0	0.0	0.0
0.0	0.0	0.0	12.4	-1.5	0.0
0.0	0.0	0.0	-1.5	10.6	0.0
-0.1	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.424	6.62	5.514	9.725	81.02	93.73	114.61
DFT	34.458	6.213	6.213	9.276	90.0	90.0	120.0

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

1	2	3	4	5	6
90.0	41.1	28.5	1.7	-2.4	-10.5
41.1	106.0	32.4	2.2	0.7	1.3
28.5	32.4	70.1	-8.1	3.7	-2.5
1.7	2.2	-8.1	19.1	0.0	1.0
-2.4	0.7	3.7	0.0	19.0	-0.4
-10.5	1.3	-2.5	1.0	-0.4	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.018	8.001	8.001	8.001	90.0	90.0	90.0
DFT	33.565	8.128	8.128	8.128	90.0	90.0	90.0

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

1	2	3	4	5	6
58.8	78.4	78.4	0.0	0.0	0.0
78.4	58.8	78.4	0.0	0.0	0.0
78.4	78.4	58.8	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.931	6.445	5.164	7.07	90.0	90.0	113.62
DFT	34.085	5.816	5.816	6.982	90.0	90.0	120.0

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

1	2	3	4	5	6
44.4	22.6	14.0	0.0	0.0	-7.4
22.6	64.6	35.1	0.0	0.0	-3.5
14.0	35.1	77.3	0.0	0.0	-11.4
0.0	0.0	0.0	17.5	-3.1	0.0
0.0	0.0	0.0	-3.1	11.7	0.0
-7.4	-3.5	-11.4	0.0	0.0	15.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.182	4.996	4.996	4.996	90.0	90.0	90.0
DFT	32.124	5.046	5.046	5.046	90.0	90.0	90.0

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

1	2	3	4	5	6
70.4	50.0	50.0	0.0	0.0	0.0
50.0	70.4	50.0	0.0	0.0	0.0
50.0	50.0	70.4	0.0	0.0	0.0
0.0	0.0	0.0	30.5	0.0	0.0
0.0	0.0	0.0	0.0	30.5	0.0
0.0	0.0	0.0	0.0	0.0	30.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.361	4.082	4.082	10.633	90.0	90.0	120.0
DFT	38.017	4.087	4.087	10.512	90.0	90.0	120.0

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

1	2	3	4	5	6
36.7	14.4	21.4	0.0	0.0	0.0
14.4	36.7	21.4	0.0	0.0	0.0
21.4	21.4	128.9	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	16.3	0.0
0.0	0.0	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.398	5.507	5.507	11.183	90.0	90.0	90.0
DFT	40.785	5.503	5.503	10.773	90.0	90.0	90.0

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

1	2	3	4	5	6
32.2	46.7	18.5	0.0	0.0	0.0
46.7	32.2	18.5	0.0	0.0	0.0
18.5	18.5	32.1	0.0	0.0	0.0
0.0	0.0	0.0	17.7	0.0	0.0
0.0	0.0	0.0	0.0	17.7	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.73	9.906	9.906	3.539	90.0	90.0	90.0
DFT	37.377	9.629	9.629	4.032	90.0	90.0	90.0

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

1	2	3	4	5	6
-60.2	102.8	1.5	0.0	0.0	0.0
102.8	-46.1	1.3	0.0	0.0	0.0
1.5	1.3	58.1	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	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.45	6.735	6.735	10.828	90.0	90.0	120.0
DFT	35.009	6.649	6.649	10.972	90.0	90.0	120.0

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

1	2	3	4	5	6
67.5	-11497.9	31.1	0.0	0.0	0.0
-11497.9	-23019.5	-22033.6	0.0	0.0	0.0
31.1	-22033.6	53.3	0.0	0.0	0.0
0.0	0.0	0.0	7.0	0.0	0.0
0.0	0.0	0.0	0.0	7.0	0.0
0.0	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.079	6.414	6.414	9.621	90.0	90.0	120.0
DFT	39.08	6.375	6.375	9.994	90.0	90.0	120.0

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

1	2	3	4	5	6
47.7	39.6	33.3	0.0	0.0	0.0
39.6	47.7	33.3	0.0	0.0	0.0
33.3	33.3	55.5	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.427	8.117	8.117	8.117	90.0	90.0	90.0
DFT	36.825	8.383	8.383	8.383	90.0	90.0	90.0

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

1	2	3	4	5	6
64.1	52.3	52.3	0.0	0.0	0.0
52.3	64.1	52.3	0.0	0.0	0.0
52.3	52.3	64.1	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	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.234	7.765	7.765	12.021	90.0	90.0	120.0
DFT	39.915	7.705	7.705	12.42	90.0	90.0	120.0

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

1	2	3	4	5	6
36.9	8.0	5.7	0.0	0.0	0.0
8.0	36.9	5.7	0.0	0.0	0.0
5.7	5.7	52.4	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.267	6.062	6.062	19.272	90.0	90.0	90.0
DFT	40.873	5.514	5.514	21.509	90.0	90.0	90.0

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

1	2	3	4	5	6
31.5	-6.6	11.7	0.0	0.0	0.0
-6.6	31.5	11.7	0.0	0.0	0.0
11.7	11.7	45.6	0.0	0.0	0.0
0.0	0.0	0.0	24.5	0.0	0.0
0.0	0.0	0.0	0.0	24.5	0.0
0.0	0.0	0.0	0.0	0.0	19.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.732	3.687	3.687	4.963	90.0	90.0	90.0
DFT	34.595	3.777	3.777	4.85	90.0	90.0	90.0

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

1	2	3	4	5	6
83.6	34.8	43.3	0.0	0.0	0.0
34.8	83.6	43.3	0.0	0.0	0.0
43.3	43.3	116.9	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.7	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.959	8.756	8.756	8.756	90.0	90.0	90.0
DFT	41.798	8.745	8.745	8.745	90.0	90.0	90.0

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

1	2	3	4	5	6
52.8	15.8	15.8	0.0	0.0	0.0
15.8	52.8	15.8	0.0	0.0	0.0
15.8	15.8	52.8	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3