pair-49 (Zn-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	Zn
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-97006-10-[InMg2]	-2.17376	-2.16665
icsd-58745-01-[Fe6Ge6Mg]	-2.10445	-2.12533
icsd-105521-10-[Al5W]	-2.06489	-2.06311
icsd-648748-10-[Pd4Se]	-2.04502	-2.04094
icsd-150584-10-[Fe13Ge3]	-2.03462	-2.0261
icsd-42773-10-[IrGe4]	-2.03029	-2.02064
icsd-107998-10-[MoNi4]	-2.02093	-2.02242
icsd-167735-10-[Ru2B3]	-1.95824	-1.95827
icsd-104506-01-[Ni3Sn]	-1.95348	-1.93874
icsd-260285-01-[UCl3]	-1.95337	-1.93854
icsd-108762-10-[Hg4Pt]	-1.95186	-1.95255
icsd-639148-10-[NiHg4]	-1.95186	-1.95255
icsd-424636-10-[MnGa4]	-1.95186	-1.95255
icsd-649037-01-[Ni3Ti]	-1.94779	-1.94103
icsd-648572-01-[CuInPt2]	-1.94143	-1.94614
icsd-99787-10-[Fe3Pt]	-1.94143	-1.94615
icsd-181127-10-[Auricupride-AuCu3]	-1.94143	-1.94614
icsd-609153-01-[AlPt3]	-1.9412	-1.94552
icsd-69199-01-[U3Si]	-1.94116	-1.94559
icsd-643301-01-[Au3Cd]	-1.93963	-1.94641
icsd-640726-10-[CuSmP2]	-1.93956	-1.94641
icsd-416747-01-[Al3Zr]	-1.93956	-1.94641
icsd-420250-01-[LiPd2Tl]	-1.93852	-1.94554
icsd-105191-01-[Al3Ti]	-1.93848	-1.94619
icsd-189695-01-[CuHg2Ti]	-1.93774	-1.92922
icsd-188260-10-[Heusler-AlCu2Mn]	-1.93774	-1.92922
icsd-635642-01-[Hg5Mn2]	-1.90205	-1.89697
icsd-635208-10-[CoGa3]	-1.89908	-1.91614
icsd-30446-01-[Fe2B]	-1.89135	-1.89369
icsd-611176-01-[Fe2P]	-1.88832	-1.87041
icsd-169457-10-[ZrH2]	-1.8843	-1.8863
icsd-638227-10-[Fluorite-CaF2]	-1.88421	-1.88643
icsd-248490-10-[Pt2Si]	-1.88421	-1.88629
icsd-155842-10-[Co5Fe11]	-1.85209	-1.8539
icsd-58607-10-[Au2Ti]	-1.84972	-1.84765
icsd-652553-10-[AlCr2-MoSi2]	-1.84971	-1.84764
icsd-58471-01-[CuZr2]	-1.84969	-1.84764
icsd-610464-10-[PbClF/Cu2Sb]	-1.84737	-1.83828
icsd-69557-10-[CdI2(hP9)]	-1.84606	-1.84682
icsd-5258-01-[FeSi2]	-1.84006	-1.84366
icsd-161133-10-[Fe2Si(HT)]	-1.83619	-1.82453
icsd-105948-01-[InNi2]	-1.83619	-1.82453
icsd-409859-10-[La2Sb]	-1.82942	-1.83221
icsd-16504-01-[CrSi2]	-1.8265	-1.82448
icsd-106786-10-[Hg2Pt]	-1.80511	-1.806
icsd-59586-01-[Pd5Th3]	-1.78804	-1.76886
icsd-105726-01-[Pd5Ti3]	-1.78763	-1.78807
icsd-655706-10-[Cu2Te(HT)]	-1.78599	-1.77699
icsd-639227-10-[Si2U3]	-1.77507	-1.776
icsd-239-10-[Cu3Se2]	-1.76726	-1.76593
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.76667	-1.76942
icsd-629380-10-[Al3Os2]	-1.75073	-1.75025
icsd-103995-01-[Ga3Ti2]	-1.73818	-1.7375
icsd-185626-10-[Al3Ni2]	-1.73132	-1.7538
icsd-629406-10-[Cu4Ti3]	-1.72979	-1.72616
icsd-659829-01-[Al2Li3]	-1.70532	-1.69781
icsd-625334-01-[Laves(2H)-MgZn2]	-1.69401	-1.69328
icsd-16606-01-[Nb3Te4]	-1.69186	-1.70326
icsd-639879-10-[In5In4]	-1.67046	-1.67322
icsd-73839-10-[Ni3S2]	-1.64857	-1.64413
icsd-102712-01-[CoU]	-1.61677	-1.60198
icsd-100654-01-[BiSe]	-1.6167	-1.61389
icsd-246555-10-[Co2Nd]	-1.61543	-1.61278
icsd-639037-01-[HgIn]	-1.612	-1.61367
icsd-659806-01-[GeTe(subcell)]	-1.612	-1.61367
icsd-52294-01-[GeTe(supercell)]	-1.61198	-1.61367
icsd-59508-01-[AuCu]	-1.60661	-1.60265
icsd-633467-01-[FeSe(tP2)]	-1.60661	-1.60265
icsd-108707-01-[HgMn]	-1.60661	-1.60265
icsd-106325-01-[BiIn]	-1.60643	-1.60191
icsd-42428-01-[Fe3Pt]	-1.60625	-1.60201
icsd-635060-01-[Fersilicite-FeSi]	-1.60519	-1.58992
icsd-618702-01-[ScTe]	-1.60427	-1.60402
icsd-611618-01-[TiAs]	-1.60426	-1.60403
icsd-105636-01-[PbU]	-1.59992	-1.60025
icsd-611457-01-[NbAs]	-1.59991	-1.60023
icsd-55492-01-[BaPt]	-1.59887	-1.60141
icsd-626692-01-[Nickeline-NiAs]	-1.59588	-1.59391
icsd-168897-01-[LaI]	-1.59588	-1.59391
icsd-650527-01-[CsCl]	-1.59164	-1.59273
icsd-618295-01-[MoC1-x]	-1.58526	-1.58053
icsd-161109-01-[CoSn]	-1.58503	-1.61091
icsd-659856-01-[LiPt]	-1.58201	-1.58267
icsd-644708-01-[WC]	-1.582	-1.58267
icsd-42472-01-[CoO]	-1.5539	-1.55082
icsd-240119-01-[AlLi]	-1.55389	-1.55193
icsd-181788-01-[NaCl]	-1.55372	-1.55187
icsd-103775-01-[NaTl]	-1.55371	-1.55147
icsd-629406-01-[Cu4Ti3]	-1.54282	-1.5383
icsd-639879-01-[In5In4]	-1.54035	-1.54739
icsd-16606-10-[Nb3Te4]	-1.52936	-1.53127
icsd-262070-01-[AlLi(hP8)]	-1.524	-1.5243
icsd-103995-10-[Ga3Ti2]	-1.49336	-1.4839
icsd-239-01-[Cu3Se2]	-1.49169	-1.49254
icsd-610464-01-[PbClF/Cu2Sb]	-1.47498	-1.46898
icsd-629380-01-[Al3Os2]	-1.47315	-1.47225
icsd-409859-01-[La2Sb]	-1.47121	-1.47183
icsd-625334-10-[Laves(2H)-MgZn2]	-1.4488	-1.45411
icsd-246555-01-[Co2Nd]	-1.44733	-1.44161
icsd-105726-10-[Pd5Ti3]	-1.4446	-1.44065
icsd-59586-10-[Pd5Th3]	-1.44006	-1.44236
icsd-73839-01-[Ni3S2]	-1.43678	-1.43241
icsd-185626-01-[Al3Ni2]	-1.43574	-1.42264
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.43346	-1.43283
icsd-659829-10-[Al2Li3]	-1.43218	-1.43619
icsd-30446-10-[Fe2B]	-1.42868	-1.4289
icsd-58471-10-[CuZr2]	-1.41195	-1.41229
icsd-58607-01-[Au2Ti]	-1.41191	-1.41229
icsd-652553-01-[AlCr2-MoSi2]	-1.4119	-1.41231
icsd-639227-01-[Si2U3]	-1.40961	-1.40883
icsd-16504-10-[CrSi2]	-1.40399	-1.40012
icsd-69557-01-[CdI2(hP9)]	-1.38869	-1.39608
icsd-611176-10-[Fe2P]	-1.38404	-1.38146
icsd-106786-01-[Hg2Pt]	-1.37191	-1.37254
icsd-155842-01-[Co5Fe11]	-1.35065	-1.34327
icsd-105948-10-[InNi2]	-1.34517	-1.34592
icsd-161133-01-[Fe2Si(HT)]	-1.34516	-1.34591
icsd-5258-10-[FeSi2]	-1.33457	-1.33424
icsd-655706-01-[Cu2Te(HT)]	-1.33022	-1.32973
icsd-248490-01-[Pt2Si]	-1.32407	-1.32385
icsd-638227-01-[Fluorite-CaF2]	-1.32349	-1.32442
icsd-169457-01-[ZrH2]	-1.3234	-1.32376
icsd-635642-10-[Hg5Mn2]	-1.31875	-1.33569
icsd-649037-10-[Ni3Ti]	-1.31322	-1.29476
icsd-104506-10-[Ni3Sn]	-1.31059	-1.30871
icsd-260285-10-[UCl3]	-1.31019	-1.30869
icsd-640726-01-[CuSmP2]	-1.31013	-1.30991
icsd-416747-10-[Al3Zr]	-1.31012	-1.30991
icsd-643301-10-[Au3Cd]	-1.31012	-1.30991
icsd-105191-10-[Al3Ti]	-1.30943	-1.30948
icsd-420250-10-[LiPd2Tl]	-1.30943	-1.30948
icsd-609153-10-[AlPt3]	-1.30932	-1.30881
icsd-69199-10-[U3Si]	-1.30932	-1.30903
icsd-99787-01-[Fe3Pt]	-1.30928	-1.3093
icsd-648572-10-[CuInPt2]	-1.30927	-1.3093
icsd-181127-01-[Auricupride-AuCu3]	-1.30926	-1.3093
icsd-107998-01-[MoNi4]	-1.25801	-1.2636
icsd-189695-10-[CuHg2Ti]	-1.25276	-1.24698
icsd-188260-01-[Heusler-AlCu2Mn]	-1.25275	-1.24697
icsd-42773-01-[IrGe4]	-1.23155	-1.26136
icsd-167735-01-[Ru2B3]	-1.22356	-1.22312
icsd-648748-01-[Pd4Se]	-1.21856	-1.21826
icsd-105521-01-[Al5W]	-1.20509	-1.2025
icsd-150584-01-[Fe13Ge3]	-1.19214	-1.18796
icsd-58745-10-[Fe6Ge6Mg]	-1.14537	-1.13277
icsd-635208-01-[CoGa3]	-1.12368	-1.14922
icsd-97006-01-[InMg2]	-1.11938	-1.12025
icsd-108762-01-[Hg4Pt]	-0.94238	-0.94078
icsd-639148-01-[NiHg4]	-0.94238	-0.94078
icsd-424636-01-[MnGa4]	-0.94238	-0.94078

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.891	7.155	7.155	7.155	90.0	90.0	90.0
DFT	21.73	7.032	7.032	7.032	90.0	90.0	90.0

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

1	2	3	4	5	6
28.6	26.4	26.4	0.0	0.0	0.0
26.4	28.6	26.4	0.0	0.0	0.0
26.4	26.4	28.6	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.764	6.493	6.493	5.633	90.0	90.0	150.05
DFT	20.243	4.993	4.993	5.626	90.0	90.0	120.0

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

1	2	3	4	5	6
71.4	47.0	39.8	0.0	0.0	2.0
47.0	54.1	42.3	0.0	0.0	-7.0
39.8	42.3	81.7	0.0	0.0	0.7
0.0	0.0	0.0	13.5	-0.2	0.0
0.0	0.0	0.0	-0.2	14.1	0.0
2.0	-7.0	0.7	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.439	3.013	4.896	3.859	90.0	90.0	127.98
DFT	22.411	3.444	3.444	4.363	90.0	90.0	120.0

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

1	2	3	4	5	6
80.0	31.5	31.5	0.0	0.0	0.0
31.5	30.3	24.9	0.0	0.0	0.0
31.5	24.9	30.3	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	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.997	6.673	6.673	4.041	90.0	90.0	90.0
DFT	17.622	6.544	6.544	4.115	90.0	90.0	90.0

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

1	2	3	4	5	6
67.0	46.6	49.5	0.0	0.0	7.9
46.6	67.0	49.5	0.0	0.0	-7.9
49.5	49.5	78.7	0.0	0.0	0.0
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
7.9	-7.9	0.0	0.0	0.0	-2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.241	4.635	4.635	9.771	90.0	90.0	90.0
DFT	24.731	4.626	4.626	9.247	90.0	90.0	90.0

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

1	2	3	4	5	6
13.6	31.8	17.0	0.0	0.0	0.0
31.8	13.6	17.0	0.0	0.0	0.0
17.0	17.0	16.8	0.0	0.0	0.0
0.0	0.0	0.0	-3.1	0.0	0.0
0.0	0.0	0.0	0.0	-3.1	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.664	3.512	3.512	3.512	90.0	90.0	90.0
DFT	21.938	3.527	3.527	3.527	90.0	90.0	90.0

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

1	2	3	4	5	6
7.9	23.0	23.0	0.0	0.0	0.0
23.0	7.9	23.0	0.0	0.0	0.0
23.0	23.0	7.9	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 (AuCu3(L12)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.469	4.196	4.196	4.196	90.0	90.0	90.0
DFT	18.183	4.174	4.174	4.174	90.0	90.0	90.0

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

1	2	3	4	5	6
68.3	49.8	49.8	0.0	0.0	0.0
49.8	68.3	49.8	0.0	0.0	0.0
49.8	49.8	68.3	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	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.927	3.955	3.955	7.642	90.0	90.0	90.0
DFT	19.508	4.148	4.148	6.804	90.0	90.0	90.0

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

1	2	3	4	5	6
77.8	53.9	57.6	0.0	0.0	0.0
53.9	77.8	57.6	0.0	0.0	0.0
57.6	57.6	106.2	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	24.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.552	3.329	5.437	22.584	90.0	90.0	90.0
DFT	24.746	4.629	4.629	18.478	90.0	90.0	90.0

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

1	2	3	4	5	6
27.1	26.3	28.9	0.0	0.4	0.0
26.3	50.6	30.1	0.0	-0.3	0.0
28.9	30.1	56.8	0.0	0.9	0.0
0.0	0.0	0.0	-3.4	0.0	0.0
0.4	-0.3	0.9	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.327	5.632	5.632	5.632	90.0	90.0	90.0
DFT	22.15	5.617	5.617	5.617	90.0	90.0	90.0

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

1	2	3	4	5	6
24.0	28.7	28.7	0.0	0.0	0.0
28.7	24.0	28.7	0.0	0.0	0.0
28.7	28.7	24.0	0.0	0.0	0.0
0.0	0.0	0.0	-2.6	0.0	0.0
0.0	0.0	0.0	0.0	-2.6	0.0
0.0	0.0	0.0	0.0	0.0	-2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.759	8.292	8.292	3.165	90.0	90.0	90.0
DFT	22.184	8.046	8.046	3.427	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	46.9	34.8	0.0	0.0	0.0
46.9	36.2	34.8	0.0	0.0	0.0
34.8	34.8	66.7	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	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.814	5.649	12.867	4.142	90.0	90.0	90.0
DFT	18.748	6.327	11.038	4.295	90.0	90.0	90.0

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

1	2	3	4	5	6
94.5	57.5	62.4	0.0	0.0	0.0
57.5	65.3	52.6	0.0	0.0	0.0
62.4	52.6	88.8	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.806	4.239	13.508	7.799	90.0	90.0	90.0
DFT	23.626	4.156	13.298	7.695	90.0	90.0	90.0

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

1	2	3	4	5	6
53.8	31.8	31.8	0.0	0.0	0.0
31.8	53.9	34.6	0.0	0.0	0.0
31.8	34.6	53.9	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	13.9	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.986	4.464	4.464	7.524	90.0	90.0	90.0
DFT	24.097	4.321	4.321	7.743	90.0	90.0	90.0

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

1	2	3	4	5	6
34.2	29.4	24.3	0.0	0.0	0.0
29.4	34.2	24.3	0.0	0.0	0.0
24.3	24.3	74.8	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	0.7	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.988	6.468	14.703	4.425	90.0	90.0	98.86
DFT	24.918	6.545	11.313	5.384	90.0	90.0	90.0

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

1	2	3	4	5	6
45.6	36.1	25.2	0.0	0.0	4.1
36.1	45.6	34.9	0.0	0.0	-0.6
25.2	34.9	32.8	0.0	0.0	2.4
0.0	0.0	0.0	13.5	0.8	0.0
0.0	0.0	0.0	0.8	8.0	0.0
4.1	-0.6	2.4	0.0	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.11	6.507	6.507	10.247	90.0	90.0	105.68
DFT	24.771	6.54	6.54	10.7	90.0	90.0	120.0

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

1	2	3	4	5	6
-33070.7	16586.3	-2414.7	16279.3	12339.6	-9761.9
16586.3	29.7	-1410.9	0.0	0.0	9227.4
-2414.7	-1410.9	-8729.6	0.0	0.0	-6107.9
16279.3	0.0	0.0	6.3	0.8	3459.8
12339.6	0.0	0.0	0.8	5.9	12343.5
-9761.9	9227.4	-6107.9	3459.8	12343.5	-12535.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.669	3.089	16.433	7.33	90.0	90.0	90.0
DFT	20.279	3.085	16.433	7.199	90.0	90.0	90.0

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

1	2	3	4	5	6
64.6	22.3	33.0	0.0	0.0	0.0
22.3	45.3	30.9	0.0	0.0	0.0
33.0	30.9	79.0	0.0	0.0	0.0
0.0	0.0	0.0	-3.7	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.663	8.53	8.53	3.664	90.0	90.0	90.0
DFT	25.289	7.662	7.662	4.308	90.0	90.0	90.0

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

1	2	3	4	5	6
53.7	39.8	41.3	0.0	0.0	3.6
39.8	53.7	41.3	0.0	0.0	-3.6
41.3	41.3	43.7	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
3.6	-3.6	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.198	5.422	5.422	9.048	90.0	90.0	120.0
DFT	19.213	5.336	5.336	9.35	90.0	90.0	120.0

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

1	2	3	4	5	6
70.6	49.8	47.0	0.0	0.0	0.0
49.8	70.6	47.0	0.0	0.0	0.0
47.0	47.0	74.7	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	5.0	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.223	5.5	5.5	8.664	90.0	90.0	120.0
DFT	23.885	5.562	5.562	8.023	90.0	90.0	120.0

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

1	2	3	4	5	6
54.0	40.0	30.3	0.0	0.0	0.0
40.0	54.0	30.3	0.0	0.0	0.0
30.3	30.3	41.9	0.0	0.0	0.0
0.0	0.0	0.0	-28.1	0.0	0.0
0.0	0.0	0.0	0.0	-28.4	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.352	7.499	7.499	7.499	90.0	90.0	90.0
DFT	25.117	7.38	7.38	7.38	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	40.4	40.4	0.0	0.0	0.0
40.4	43.3	40.4	0.0	0.0	0.0
40.4	40.4	43.3	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	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.073	5.024	5.024	7.155	90.0	90.0	120.0
DFT	24.147	5.136	5.136	6.342	90.0	90.0	120.0

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

1	2	3	4	5	6
46.7	41.6	35.0	0.0	0.0	0.0
41.6	46.7	35.0	0.0	0.0	0.0
35.0	35.0	58.2	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	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.124	4.71	4.71	4.71	90.0	90.0	90.0
DFT	24.753	4.626	4.626	4.626	90.0	90.0	90.0

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

1	2	3	4	5	6
19.9	18.1	18.1	0.0	0.0	0.0
18.1	19.9	18.1	0.0	0.0	0.0
18.1	18.1	19.9	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.726	3.253	3.904	8.95	90.0	90.0	126.89
DFT	22.149	3.422	3.422	8.737	90.0	90.0	120.0

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

1	2	3	4	5	6
53.9	28.9	27.5	0.0	0.0	1.9
28.9	50.0	27.5	0.0	0.0	4.7
27.5	27.5	41.4	0.0	0.0	0.1
0.0	0.0	0.0	12.5	-2.0	0.0
0.0	0.0	0.0	-2.0	11.3	0.0
1.9	4.7	0.1	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.547	4.161	4.161	8.569	90.0	90.0	90.0
DFT	18.2	4.177	4.177	8.346	90.0	90.0	90.0

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

1	2	3	4	5	6
68.9	55.6	38.4	0.0	0.0	0.0
55.6	68.9	38.4	0.0	0.0	0.0
38.4	38.4	65.7	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	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.099	7.742	7.742	4.021	90.0	90.0	90.0
DFT	23.031	7.378	7.378	4.231	90.0	90.0	90.0

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

1	2	3	4	5	6
41.6	32.8	37.2	0.0	0.0	0.0
32.8	41.6	37.2	0.0	0.0	0.0
37.2	37.2	43.7	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.183	9.104	6.709	6.83	90.0	90.0	133.58
DFT	27.216	7.247	7.247	7.181	90.0	90.0	120.0

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

1	2	3	4	5	6
39.4	30.1	28.0	0.0	0.0	-1.3
30.1	40.4	20.9	0.0	0.0	0.4
28.0	20.9	28.8	0.0	0.0	-2.6
0.0	0.0	0.0	-1.8	-2.1	0.0
0.0	0.0	0.0	-2.1	9.1	0.0
-1.3	0.4	-2.6	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.377	5.265	5.265	7.64	90.0	90.0	120.0
DFT	19.37	5.099	5.099	7.742	90.0	90.0	120.0

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

1	2	3	4	5	6
67.0	48.9	47.4	0.0	0.0	0.0
48.9	67.0	47.4	0.0	0.0	0.0
47.4	47.4	71.4	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.858	7.254	7.254	7.254	90.0	90.0	90.0
DFT	22.271	7.09	7.09	7.09	90.0	90.0	90.0

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

1	2	3	4	5	6
33.5	32.8	32.8	0.0	0.0	0.0
32.8	33.5	32.8	0.0	0.0	0.0
32.8	32.8	33.5	0.0	0.0	0.0
0.0	0.0	0.0	-1.4	0.0	0.0
0.0	0.0	0.0	0.0	-1.4	0.0
0.0	0.0	0.0	0.0	0.0	-1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.373	6.003	6.003	9.419	90.0	90.0	120.0
DFT	18.378	5.922	5.922	9.683	90.0	90.0	120.0

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

1	2	3	4	5	6
71.1	65.1	56.4	0.0	0.0	0.0
65.1	61.2	52.1	0.0	0.0	0.0
56.4	52.1	58.9	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.478	4.168	4.168	17.021	90.0	90.0	90.0
DFT	18.183	4.174	4.174	16.701	90.0	90.0	90.0

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

1	2	3	4	5	6
71.4	52.7	42.2	0.0	0.0	0.0
52.7	71.4	42.2	0.0	0.0	0.0
42.2	42.2	54.8	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.747	3.253	3.253	4.111	90.0	90.0	90.0
DFT	21.614	3.226	3.226	4.154	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	41.9	28.4	0.0	0.0	0.0
41.9	39.5	28.4	0.0	0.0	0.0
28.4	28.4	47.6	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.228	6.751	6.751	6.751	90.0	90.0	90.0
DFT	18.9	6.712	6.712	6.712	90.0	90.0	90.0

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

1	2	3	4	5	6
36.9	57.1	57.1	0.0	0.0	0.0
57.1	36.9	57.1	0.0	0.0	0.0
57.1	57.1	36.9	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.4