pair-60 (Al-Ga-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	Al
0.8889	-0.0172	icsd-97006-10-[InMg2]
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-97006-01-[InMg2]	-3.2838	-3.28383
icsd-105521-01-[Al5W]	-3.26162	-3.26174
icsd-58745-10-[Fe6Ge6Mg]	-3.25607	-3.2618
icsd-107998-01-[MoNi4]	-3.24255	-3.24279
icsd-167735-01-[Ru2B3]	-3.22476	-3.22558
icsd-640726-01-[CuSmP2]	-3.19628	-3.19502
icsd-416747-10-[Al3Zr]	-3.19627	-3.19502
icsd-643301-10-[Au3Cd]	-3.19627	-3.19502
icsd-420250-10-[LiPd2Tl]	-3.19621	-3.19615
icsd-105191-10-[Al3Ti]	-3.19621	-3.19615
icsd-648572-10-[CuInPt2]	-3.19395	-3.19337
icsd-609153-10-[AlPt3]	-3.19383	-3.19329
icsd-181127-01-[Auricupride-AuCu3]	-3.19382	-3.19337
icsd-99787-01-[Fe3Pt]	-3.19381	-3.19336
icsd-69199-10-[U3Si]	-3.19377	-3.19355
icsd-649037-10-[Ni3Ti]	-3.18514	-3.18338
icsd-150584-01-[Fe13Ge3]	-3.17542	-3.17412
icsd-104506-10-[Ni3Sn]	-3.1684	-3.16793
icsd-260285-10-[UCl3]	-3.16836	-3.16795
icsd-42773-01-[IrGe4]	-3.15863	-3.15815
icsd-69557-01-[CdI2(hP9)]	-3.13507	-3.1352
icsd-58471-10-[CuZr2]	-3.12957	-3.12922
icsd-652553-01-[AlCr2-MoSi2]	-3.12945	-3.12914
icsd-58607-01-[Au2Ti]	-3.12924	-3.1294
icsd-188260-01-[Heusler-AlCu2Mn]	-3.12062	-3.12067
icsd-189695-10-[CuHg2Ti]	-3.12062	-3.12067
icsd-648748-01-[Pd4Se]	-3.10972	-3.10938
icsd-16504-10-[CrSi2]	-3.10092	-3.10066
icsd-155842-01-[Co5Fe11]	-3.09737	-3.09943
icsd-611176-10-[Fe2P]	-3.0938	-3.09697
icsd-105726-10-[Pd5Ti3]	-3.09281	-3.09283
icsd-610464-01-[PbClF/Cu2Sb]	-3.08496	-3.0857
icsd-409859-01-[La2Sb]	-3.08455	-3.0839
icsd-103995-10-[Ga3Ti2]	-3.06723	-3.06799
icsd-635642-10-[Hg5Mn2]	-3.06482	-3.06561
icsd-161133-01-[Fe2Si(HT)]	-3.06264	-3.06241
icsd-105948-10-[InNi2]	-3.06264	-3.06241
icsd-629406-01-[Cu4Ti3]	-3.05827	-3.05732
icsd-625334-10-[Laves(2H)-MgZn2]	-3.03441	-3.03252
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.03209	-3.03136
icsd-16606-10-[Nb3Te4]	-3.03064	-3.02727
icsd-59586-10-[Pd5Th3]	-3.03005	-3.02944
icsd-629380-01-[Al3Os2]	-3.03002	-3.02953
icsd-248490-01-[Pt2Si]	-3.02698	-3.02686
icsd-638227-01-[Fluorite-CaF2]	-3.02697	-3.02707
icsd-169457-01-[ZrH2]	-3.02696	-3.02686
icsd-30446-10-[Fe2B]	-3.01879	-3.01955
icsd-106786-01-[Hg2Pt]	-3.01602	-3.01591
icsd-246555-01-[Co2Nd]	-3.01098	-3.01114
icsd-659829-10-[Al2Li3]	-3.00815	-3.00785
icsd-5258-10-[FeSi2]	-2.99941	-3.00064
icsd-655706-01-[Cu2Te(HT)]	-2.99609	-2.99876
icsd-100654-01-[BiSe]	-2.9956	-2.99562
icsd-52294-01-[GeTe(supercell)]	-2.99097	-2.99051
icsd-639037-01-[HgIn]	-2.99097	-2.9905
icsd-659806-01-[GeTe(subcell)]	-2.99097	-2.9905
icsd-639227-01-[Si2U3]	-2.99088	-2.99067
icsd-611618-01-[TiAs]	-2.9899	-2.9897
icsd-618702-01-[ScTe]	-2.9899	-2.9897
icsd-626692-01-[Nickeline-NiAs]	-2.98717	-2.98747
icsd-168897-01-[LaI]	-2.98717	-2.98747
icsd-611457-01-[NbAs]	-2.98698	-2.98683
icsd-105636-01-[PbU]	-2.98698	-2.98683
icsd-239-01-[Cu3Se2]	-2.98564	-2.98584
icsd-42428-01-[Fe3Pt]	-2.98278	-2.98273
icsd-108707-01-[HgMn]	-2.98271	-2.98276
icsd-59508-01-[AuCu]	-2.98271	-2.98276
icsd-633467-01-[FeSe(tP2)]	-2.9827	-2.98277
icsd-106325-01-[BiIn]	-2.98115	-2.98124
icsd-659856-01-[LiPt]	-2.97758	-2.97723
icsd-644708-01-[WC]	-2.97754	-2.97722
icsd-639879-01-[In5In4]	-2.97317	-2.97295
icsd-185626-01-[Al3Ni2]	-2.97149	-2.97215
icsd-102712-01-[CoU]	-2.96391	-2.96088
icsd-73839-01-[Ni3S2]	-2.95173	-2.95446
icsd-635208-01-[CoGa3]	-2.94197	-2.93979
icsd-629406-10-[Cu4Ti3]	-2.94188	-2.94223
icsd-635060-01-[Fersilicite-FeSi]	-2.94043	-2.93986
icsd-650527-01-[CsCl]	-2.93714	-2.93802
icsd-618295-01-[MoC1-x]	-2.93356	-2.93343
icsd-103775-01-[NaTl]	-2.92932	-2.93
icsd-240119-01-[AlLi]	-2.92932	-2.92928
icsd-239-10-[Cu3Se2]	-2.9247	-2.92467
icsd-629380-10-[Al3Os2]	-2.90943	-2.91026
icsd-103995-01-[Ga3Ti2]	-2.90651	-2.90732
icsd-639879-10-[In5In4]	-2.90085	-2.89975
icsd-161109-01-[CoSn]	-2.90001	-2.89879
icsd-105726-01-[Pd5Ti3]	-2.89179	-2.89184
icsd-55492-01-[BaPt]	-2.8878	-2.88778
icsd-639148-01-[NiHg4]	-2.88168	-2.88185
icsd-108762-01-[Hg4Pt]	-2.88168	-2.88185
icsd-424636-01-[MnGa4]	-2.88168	-2.88185
icsd-59586-01-[Pd5Th3]	-2.87905	-2.87748
icsd-16606-01-[Nb3Te4]	-2.86976	-2.87005
icsd-69557-10-[CdI2(hP9)]	-2.8685	-2.86894
icsd-262070-01-[AlLi(hP8)]	-2.86197	-2.86158
icsd-5258-01-[FeSi2]	-2.86167	-2.86139
icsd-58607-10-[Au2Ti]	-2.86107	-2.86096
icsd-652553-10-[AlCr2-MoSi2]	-2.86107	-2.86096
icsd-58471-01-[CuZr2]	-2.86105	-2.86096
icsd-659829-01-[Al2Li3]	-2.85956	-2.86497
icsd-611176-01-[Fe2P]	-2.85735	-2.84721
icsd-185626-10-[Al3Ni2]	-2.85364	-2.85296
icsd-639227-10-[Si2U3]	-2.85297	-2.85275
icsd-30446-01-[Fe2B]	-2.84701	-2.84757
icsd-16504-01-[CrSi2]	-2.84613	-2.84648
icsd-248490-10-[Pt2Si]	-2.83942	-2.8391
icsd-638227-10-[Fluorite-CaF2]	-2.83941	-2.83865
icsd-169457-10-[ZrH2]	-2.83934	-2.8391
icsd-155842-10-[Co5Fe11]	-2.83809	-2.84028
icsd-42472-01-[CoO]	-2.82538	-2.8249
icsd-181788-01-[NaCl]	-2.82538	-2.82474
icsd-610464-10-[PbClF/Cu2Sb]	-2.82406	-2.82482
icsd-635642-01-[Hg5Mn2]	-2.82024	-2.81601
icsd-409859-10-[La2Sb]	-2.81565	-2.8164
icsd-105948-01-[InNi2]	-2.8089	-2.80993
icsd-161133-10-[Fe2Si(HT)]	-2.8089	-2.80993
icsd-643301-01-[Au3Cd]	-2.80037	-2.79556
icsd-416747-01-[Al3Zr]	-2.80036	-2.79556
icsd-640726-10-[CuSmP2]	-2.80036	-2.79556
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.79949	-2.79967
icsd-73839-10-[Ni3S2]	-2.79638	-2.79664
icsd-420250-01-[LiPd2Tl]	-2.79638	-2.79642
icsd-105191-01-[Al3Ti]	-2.79637	-2.79641
icsd-106786-10-[Hg2Pt]	-2.79495	-2.79487
icsd-649037-01-[Ni3Ti]	-2.79337	-2.78918
icsd-181127-10-[Auricupride-AuCu3]	-2.79306	-2.7925
icsd-99787-10-[Fe3Pt]	-2.79306	-2.7925
icsd-648572-01-[CuInPt2]	-2.79306	-2.7925
icsd-609153-01-[AlPt3]	-2.79305	-2.79318
icsd-69199-01-[U3Si]	-2.79305	-2.79317
icsd-104506-01-[Ni3Sn]	-2.78118	-2.7803
icsd-260285-01-[UCl3]	-2.78113	-2.77974
icsd-107998-10-[MoNi4]	-2.76232	-2.76226
icsd-189695-01-[CuHg2Ti]	-2.76208	-2.76354
icsd-188260-10-[Heusler-AlCu2Mn]	-2.76208	-2.76354
icsd-655706-10-[Cu2Te(HT)]	-2.75268	-2.75201
icsd-42773-10-[IrGe4]	-2.74784	-2.73227
icsd-625334-01-[Laves(2H)-MgZn2]	-2.74097	-2.74125
icsd-648748-10-[Pd4Se]	-2.73755	-2.73821
icsd-105521-10-[Al5W]	-2.73578	-2.736
icsd-150584-10-[Fe13Ge3]	-2.72899	-2.72524
icsd-167735-10-[Ru2B3]	-2.72532	-2.72454
icsd-246555-10-[Co2Nd]	-2.71096	-2.71351
icsd-97006-10-[InMg2]	-2.70145	-2.7022
icsd-635208-10-[CoGa3]	-2.65417	-2.67582
icsd-424636-10-[MnGa4]	-2.60935	-2.6095
icsd-108762-10-[Hg4Pt]	-2.60934	-2.6095
icsd-639148-10-[NiHg4]	-2.60934	-2.6095
icsd-58745-01-[Fe6Ge6Mg]	-2.60194	-2.59559

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.04	6.609	6.609	6.609	90.0	90.0	90.0
DFT	17.956	6.598	6.598	6.598	90.0	90.0	90.0

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

1	2	3	4	5	6
68.7	56.0	56.0	0.0	0.0	0.0
56.0	68.7	56.0	0.0	0.0	0.0
56.0	56.0	68.7	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.579	4.686	4.686	5.546	90.0	90.0	120.0
DFT	17.608	4.679	4.679	5.572	90.0	90.0	120.0

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

1	2	3	4	5	6
98.7	84.8	50.1	0.0	0.0	0.0
84.8	98.7	50.1	0.0	0.0	0.0
50.1	50.1	151.7	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.704	2.903	2.903	4.851	90.0	90.0	120.0
DFT	17.684	2.914	2.914	4.811	90.0	90.0	120.0

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

1	2	3	4	5	6
66.9	45.6	44.5	0.0	0.0	0.0
45.6	66.8	44.5	0.0	0.0	0.0
44.5	44.5	111.3	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.996	6.504	6.504	4.018	90.0	90.0	90.0
DFT	16.852	6.446	6.446	4.056	90.0	90.0	90.0

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

1	2	3	4	5	6
118.5	58.2	68.2	0.0	0.0	-2.9
58.2	118.5	68.2	0.0	0.0	2.9
68.2	68.2	131.3	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	35.0	0.0
-2.9	2.9	0.0	0.0	0.0	31.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.283	3.988	3.988	9.195	90.0	90.0	90.0
DFT	18.231	4.082	4.082	8.752	90.0	90.0	90.0

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

1	2	3	4	5	6
90.4	78.8	60.4	0.0	0.0	0.0
78.8	90.4	60.4	0.0	0.0	0.0
60.4	60.4	81.4	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	40.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.608	3.278	3.278	3.278	90.0	90.0	90.0
DFT	17.963	3.3	3.3	3.3	90.0	90.0	90.0

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

1	2	3	4	5	6
3.5	92.2	92.2	0.0	0.0	0.0
92.2	3.5	92.2	0.0	0.0	0.0
92.2	92.2	3.5	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	0.0
0.0	0.0	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.081	4.088	4.088	4.088	90.0	90.0	90.0
DFT	16.964	4.079	4.079	4.079	90.0	90.0	90.0

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

1	2	3	4	5	6
89.8	78.8	78.8	0.0	0.0	0.0
78.8	89.8	78.8	0.0	0.0	0.0
78.8	78.8	89.8	0.0	0.0	0.0
0.0	0.0	0.0	27.3	0.0	0.0
0.0	0.0	0.0	0.0	27.3	0.0
0.0	0.0	0.0	0.0	0.0	27.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.172	4.146	4.146	6.692	90.0	90.0	90.0
DFT	18.194	3.984	3.984	6.878	90.0	90.0	90.0

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

1	2	3	4	5	6
67.6	27.4	24.2	0.0	0.0	0.0
27.4	67.6	24.2	0.0	0.0	0.0
24.2	24.2	41.3	0.0	0.0	0.0
0.0	0.0	0.0	-64.8	0.0	0.0
0.0	0.0	0.0	0.0	-64.8	0.0
0.0	0.0	0.0	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.387	3.955	3.955	18.81	90.0	90.0	90.0
DFT	18.259	4.079	4.079	17.563	90.0	90.0	90.0

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

1	2	3	4	5	6
83.4	62.4	68.7	0.0	0.0	0.0
62.4	83.4	68.7	0.0	0.0	0.0
68.7	68.7	96.2	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	0.0	0.0	0.0	53.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.548	5.294	5.294	5.294	90.0	90.0	90.0
DFT	18.118	5.253	5.253	5.253	90.0	90.0	90.0

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

1	2	3	4	5	6
22.6	79.4	79.4	0.0	0.0	0.0
79.4	22.6	79.4	0.0	0.0	0.0
79.4	79.4	22.6	0.0	0.0	0.0
0.0	0.0	0.0	-48306.4	0.0	0.0
0.0	0.0	0.0	0.0	-48305.8	0.0
0.0	0.0	0.0	0.0	0.0	-48306.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.089	7.859	8.983	2.824	90.92	91.47	65.2
DFT	18.21	7.939	7.939	2.889	90.0	90.0	90.0

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

1	2	3	4	5	6
83.6	54.1	47.5	1.7	0.0	3.5
54.1	83.6	48.2	-0.6	3.9	-6.0
47.5	48.2	109.2	-2.5	-3.3	-4.3
1.7	-0.6	-2.5	17.4	-5.0	2.4
0.0	3.9	-3.3	-5.0	15.0	3.5
3.5	-6.0	-4.3	2.4	3.5	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.06	5.739	9.94	4.785	90.0	90.0	90.0
DFT	17.169	5.747	9.999	4.781	90.0	90.0	90.0

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

1	2	3	4	5	6
61.8	49.6	18.3	0.0	0.0	0.0
49.6	61.8	18.3	0.0	0.0	0.0
18.3	18.3	66.5	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
0.0	0.0	0.0	0.0	1.0	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.998	2.856	11.614	10.311	90.0	90.0	90.0
DFT	18.2	2.896	13.869	8.157	90.0	90.0	90.0

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

1	2	3	4	5	6
110.0	27.2	18740.8	0.0	18706.8	0.0
27.2	70.6	20379.0	0.0	20335.2	0.0
18740.8	20379.0	28098.1	21331.7	14023.2	0.0
0.0	0.0	21331.7	-85323.5	21331.5	0.0
18706.8	20335.2	14023.2	21331.5	13.2	-0.5
0.0	0.0	0.0	0.0	-0.5	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.532	4.233	4.233	6.54	90.0	90.0	90.0
DFT	19.02	3.91	3.91	7.464	90.0	90.0	90.0

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

1	2	3	4	5	6
162.6	104.9	67.9	0.0	0.0	0.0
104.9	162.6	67.9	0.0	0.0	0.0
67.9	67.9	89.7	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	49.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.706	5.665	10.052	5.587	70.18	90.0	90.0
DFT	18.387	5.891	10.157	4.917	90.0	90.0	90.0

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

1	2	3	4	5	6
124.3	46.1	51.7	10.8	0.0	0.0
46.1	115.0	50.8	-9.8	0.0	0.0
51.7	50.8	79.4	-0.9	0.0	0.0
10.8	-9.8	-0.9	19.9	0.0	0.0
0.0	0.0	0.0	0.0	24.0	2.9
0.0	0.0	0.0	0.0	2.9	25.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.309	5.849	5.849	9.886	90.0	90.0	120.0
DFT	18.307	5.905	5.905	9.701	90.0	90.0	120.0

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

1	2	3	4	5	6
54.6	51.2	47.5	0.0	0.0	0.0
51.2	54.6	47.5	0.0	0.0	0.0
47.5	47.5	56.8	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
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.194	2.829	13.765	7.947	90.0	90.0	90.0
DFT	17.328	2.84	13.724	8.002	90.0	90.0	90.0

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

1	2	3	4	5	6
82.4	48.3	48.3	0.0	0.0	0.0
48.3	52.8	47.8	0.0	0.0	0.0
48.3	47.8	52.8	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	2.4	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.754	6.357	6.357	4.888	90.0	90.0	90.0
DFT	18.384	6.731	6.731	4.057	90.0	90.0	90.0

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

1	2	3	4	5	6
102.8	33.8	9.2	0.0	0.0	-13.9
33.8	102.8	9.2	0.0	0.0	13.9
9.2	9.2	49.7	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
-13.9	13.9	0.0	0.0	0.0	46.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.529	5.505	5.505	8.471	90.0	90.0	120.0
DFT	18.539	5.465	5.465	8.601	90.0	90.0	120.0

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

1	2	3	4	5	6
32.0	33.5	76.6	0.0	0.0	0.0
33.5	32.0	76.6	0.0	0.0	0.0
76.6	76.6	150.6	0.0	0.0	0.0
0.0	0.0	0.0	34.1	0.0	0.0
0.0	0.0	0.0	0.0	34.1	0.0
0.0	0.0	0.0	0.0	0.0	-0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.883	4.912	4.912	8.24	90.0	90.0	121.26
DFT	18.217	5.04	5.04	7.453	90.0	90.0	120.0

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

1	2	3	4	5	6
93.4	47.1	46.1	0.0	0.0	3.9
47.1	95.4	47.8	0.0	0.0	-2.3
46.1	47.8	111.1	0.0	0.0	1.4
0.0	0.0	0.0	-7778.5	10810.7	0.0
0.0	0.0	0.0	10810.7	-13828.0	0.0
3.9	-2.3	1.4	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.514	6.666	6.666	6.666	90.0	90.0	90.0
DFT	18.621	6.679	6.679	6.679	90.0	90.0	90.0

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

1	2	3	4	5	6
29.4	66.2	66.2	0.0	0.0	0.0
66.2	29.4	66.2	0.0	0.0	0.0
66.2	66.2	29.4	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	2.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.599	5.946	3.827	5.457	90.0	90.0	108.77
DFT	18.648	4.747	4.747	5.734	90.0	90.0	120.0

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

1	2	3	4	5	6
87.5	51.0	53.0	0.0	0.0	-9.1
51.0	86.0	48.1	0.0	0.0	9.7
53.0	48.1	126.9	0.0	0.0	1.9
0.0	0.0	0.0	13.0	3.0	0.0
0.0	0.0	0.0	3.0	20.7	0.0
-9.1	9.7	1.9	0.0	0.0	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.288	4.182	4.182	4.182	90.0	90.0	90.0
DFT	18.248	4.179	4.179	4.179	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	63.8	63.8	0.0	0.0	0.0
63.8	29.0	63.8	0.0	0.0	0.0
63.8	63.8	29.0	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 (NiAs(B81)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.57	2.908	2.908	9.593	90.0	90.0	120.0
DFT	17.615	2.906	2.906	9.634	90.0	90.0	120.0

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

1	2	3	4	5	6
78.1	57.7	50.5	0.0	0.0	0.0
57.7	78.1	50.5	0.0	0.0	0.0
50.5	50.5	118.6	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.935	4.002	4.002	8.459	90.0	90.0	90.0
DFT	16.938	4.042	4.042	8.294	90.0	90.0	90.0

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

1	2	3	4	5	6
123.4	76.9	77.0	0.0	0.0	0.0
76.9	123.4	77.0	0.0	0.0	0.0
77.0	77.0	115.6	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	31.0	0.0
0.0	0.0	0.0	0.0	0.0	47.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.032	7.04	7.04	3.84	90.0	90.0	90.0
DFT	18.968	7.017	7.017	3.852	90.0	90.0	90.0

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

1	2	3	4	5	6
-184052.0	184174.1	47.4	0.0	0.0	0.0
184174.1	-184052.0	47.4	0.0	0.0	0.0
47.4	47.4	69.2	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	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	18.598	7.264	4.318	8.0	90.0	90.0	117.21
DFT	19.043	5.755	5.755	7.966	90.0	90.0	120.0

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

1	2	3	4	5	6
75.6	58.6	45.7	0.0	0.0	12.6
58.6	118.4	38.9	0.0	0.0	17.6
45.7	38.9	66.5	0.0	0.0	0.4
0.0	0.0	0.0	5.7	-9.3	0.0
0.0	0.0	0.0	-9.3	13.1	0.0
12.6	17.6	0.4	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.522	4.991	4.991	7.311	90.0	90.0	120.0
DFT	17.438	4.976	4.976	7.319	90.0	90.0	120.0

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

1	2	3	4	5	6
94.6	55.5	34.8	0.0	0.0	0.0
55.5	94.6	34.8	0.0	0.0	0.0
34.8	34.8	91.4	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
0.0	0.0	0.0	0.0	0.0	19.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.032	6.608	6.608	6.608	90.0	90.0	90.0
DFT	18.181	6.626	6.626	6.626	90.0	90.0	90.0

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

1	2	3	4	5	6
35.7	65.3	65.3	0.0	0.0	0.0
65.3	35.7	65.3	0.0	0.0	0.0
65.3	65.3	35.7	0.0	0.0	0.0
0.0	0.0	0.0	-1.5	0.0	0.0
0.0	0.0	0.0	0.0	-1.5	0.0
0.0	0.0	0.0	0.0	0.0	-1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.113	5.77	5.77	9.498	90.0	90.0	120.0
DFT	17.042	5.763	5.763	9.481	90.0	90.0	120.0

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

1	2	3	4	5	6
85.3	60.0	43.2	0.0	0.0	0.0
60.0	85.3	43.2	0.0	0.0	0.0
43.2	43.2	102.2	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	12.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.894	4.04	4.04	16.557	90.0	90.0	90.0
DFT	16.943	4.059	4.059	16.452	90.0	90.0	90.0

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

1	2	3	4	5	6
93.5	70.7	69.1	0.0	0.0	0.0
70.7	93.5	69.1	0.0	0.0	0.0
69.1	69.1	88.0	0.0	0.0	0.0
0.0	0.0	0.0	33.2	0.0	0.0
0.0	0.0	0.0	0.0	33.2	0.0
0.0	0.0	0.0	0.0	0.0	40.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.539	2.955	2.955	4.017	90.0	90.0	90.0
DFT	17.602	2.948	2.948	4.051	90.0	90.0	90.0

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

1	2	3	4	5	6
87.9	64.3	63.4	0.0	0.0	0.0
64.3	87.9	63.4	0.0	0.0	0.0
63.4	63.4	83.9	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	-0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.464	6.538	6.538	6.538	90.0	90.0	90.0
DFT	17.54	6.547	6.547	6.547	90.0	90.0	90.0

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

1	2	3	4	5	6
25.4	69.0	69.0	0.0	0.0	0.0
69.0	25.4	69.0	0.0	0.0	0.0
69.0	69.0	25.4	0.0	0.0	0.0
0.0	0.0	0.0	36.3	0.0	0.0
0.0	0.0	0.0	0.0	36.3	0.0
0.0	0.0	0.0	0.0	0.0	36.3