pair-60 (Mg-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	Mg
0.3333	-0.122	icsd-611176-10-[Fe2P]
0.5	-0.131	icsd-102712-01-[CoU]
0.75	-0.0946	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.0946	icsd-609153-01-[AlPt3]
0.75	-0.0946	icsd-69199-01-[U3Si]
0.75	-0.0946	icsd-99787-10-[Fe3Pt]
0.75	-0.0946	icsd-648572-01-[CuInPt2]
0.8	-0.0849	icsd-42773-10-[IrGe4]
0.9231	-0.0349	icsd-58745-01-[Fe6Ge6Mg]
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-58745-01-[Fe6Ge6Mg]	-2.51639	-2.50499
icsd-97006-10-[InMg2]	-2.51291	-2.51272
icsd-105521-10-[Al5W]	-2.49357	-2.49343
icsd-107998-10-[MoNi4]	-2.46866	-2.469
icsd-181127-10-[Auricupride-AuCu3]	-2.4438	-2.44447
icsd-69199-01-[U3Si]	-2.4438	-2.44382
icsd-609153-01-[AlPt3]	-2.4438	-2.44405
icsd-99787-10-[Fe3Pt]	-2.4438	-2.44447
icsd-648572-01-[CuInPt2]	-2.4438	-2.44447
icsd-150584-10-[Fe13Ge3]	-2.44373	-2.44078
icsd-643301-01-[Au3Cd]	-2.43936	-2.4394
icsd-416747-01-[Al3Zr]	-2.43936	-2.4394
icsd-640726-10-[CuSmP2]	-2.43935	-2.4394
icsd-105191-01-[Al3Ti]	-2.43753	-2.43806
icsd-420250-01-[LiPd2Tl]	-2.43753	-2.43806
icsd-42773-10-[IrGe4]	-2.43581	-2.42968
icsd-649037-01-[Ni3Ti]	-2.43302	-2.43439
icsd-104506-01-[Ni3Sn]	-2.42506	-2.42447
icsd-260285-01-[UCl3]	-2.42504	-2.42467
icsd-648748-10-[Pd4Se]	-2.41235	-2.41285
icsd-167735-10-[Ru2B3]	-2.39342	-2.39587
icsd-155842-10-[Co5Fe11]	-2.37863	-2.37647
icsd-188260-10-[Heusler-AlCu2Mn]	-2.37763	-2.37818
icsd-189695-01-[CuHg2Ti]	-2.37762	-2.37818
icsd-635642-01-[Hg5Mn2]	-2.36715	-2.36788
icsd-16504-01-[CrSi2]	-2.34773	-2.34747
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.33719	-2.33674
icsd-610464-10-[PbClF/Cu2Sb]	-2.33096	-2.33013
icsd-58607-10-[Au2Ti]	-2.32833	-2.32773
icsd-58471-01-[CuZr2]	-2.32833	-2.32773
icsd-652553-10-[AlCr2-MoSi2]	-2.32833	-2.32773
icsd-611176-01-[Fe2P]	-2.32582	-2.32377
icsd-625334-01-[Laves(2H)-MgZn2]	-2.32027	-2.32034
icsd-69557-10-[CdI2(hP9)]	-2.31783	-2.31751
icsd-246555-10-[Co2Nd]	-2.31358	-2.31249
icsd-409859-10-[La2Sb]	-2.3118	-2.31234
icsd-5258-01-[FeSi2]	-2.31103	-2.31001
icsd-105726-01-[Pd5Ti3]	-2.29595	-2.29552
icsd-103995-01-[Ga3Ti2]	-2.29263	-2.29271
icsd-59586-01-[Pd5Th3]	-2.28623	-2.28763
icsd-105948-01-[InNi2]	-2.2802	-2.28056
icsd-161133-10-[Fe2Si(HT)]	-2.2802	-2.28056
icsd-629380-10-[Al3Os2]	-2.27695	-2.27578
icsd-239-10-[Cu3Se2]	-2.22598	-2.22571
icsd-639879-10-[In5In4]	-2.22581	-2.22558
icsd-30446-01-[Fe2B]	-2.21616	-2.21686
icsd-659829-01-[Al2Li3]	-2.21593	-2.21693
icsd-629406-10-[Cu4Ti3]	-2.20696	-2.20849
icsd-633467-01-[FeSe(tP2)]	-2.1984	-2.19913
icsd-59508-01-[AuCu]	-2.1984	-2.19913
icsd-108707-01-[HgMn]	-2.1984	-2.19913
icsd-106325-01-[BiIn]	-2.19833	-2.1989
icsd-42428-01-[Fe3Pt]	-2.19821	-2.19901
icsd-650527-01-[CsCl]	-2.18833	-2.18866
icsd-102712-01-[CoU]	-2.18807	-2.18856
icsd-635208-10-[CoGa3]	-2.18768	-2.19351
icsd-185626-10-[Al3Ni2]	-2.17966	-2.17936
icsd-105636-01-[PbU]	-2.17929	-2.17949
icsd-611457-01-[NbAs]	-2.17929	-2.17948
icsd-639148-10-[NiHg4]	-2.17888	-2.17895
icsd-108762-10-[Hg4Pt]	-2.17888	-2.17895
icsd-424636-10-[MnGa4]	-2.17888	-2.17895
icsd-639227-10-[Si2U3]	-2.17681	-2.17657
icsd-655706-10-[Cu2Te(HT)]	-2.17576	-2.17568
icsd-659806-01-[GeTe(subcell)]	-2.1703	-2.17062
icsd-639037-01-[HgIn]	-2.1703	-2.17062
icsd-52294-01-[GeTe(supercell)]	-2.1703	-2.17062
icsd-611618-01-[TiAs]	-2.1663	-2.16619
icsd-618702-01-[ScTe]	-2.1663	-2.16619
icsd-626692-01-[Nickeline-NiAs]	-2.16378	-2.16419
icsd-168897-01-[LaI]	-2.16378	-2.16419
icsd-106786-10-[Hg2Pt]	-2.15914	-2.15989
icsd-659856-01-[LiPt]	-2.15599	-2.15578
icsd-644708-01-[WC]	-2.15599	-2.15578
icsd-635060-01-[Fersilicite-FeSi]	-2.15576	-2.1534
icsd-618295-01-[MoC1-x]	-2.15399	-2.15346
icsd-100654-01-[BiSe]	-2.15157	-2.152
icsd-638227-10-[Fluorite-CaF2]	-2.14529	-2.14591
icsd-248490-10-[Pt2Si]	-2.14529	-2.14587
icsd-169457-10-[ZrH2]	-2.14527	-2.14592
icsd-16606-01-[Nb3Te4]	-2.10552	-2.10279
icsd-55492-01-[BaPt]	-2.09383	-2.09395
icsd-73839-10-[Ni3S2]	-2.08741	-2.08859
icsd-240119-01-[AlLi]	-2.08449	-2.08458
icsd-103775-01-[NaTl]	-2.08448	-2.0847
icsd-262070-01-[AlLi(hP8)]	-2.07659	-2.07605
icsd-16606-10-[Nb3Te4]	-2.06492	-2.07394
icsd-103995-10-[Ga3Ti2]	-2.0625	-2.06246
icsd-639227-01-[Si2U3]	-2.06193	-2.06112
icsd-629406-01-[Cu4Ti3]	-2.05286	-2.05348
icsd-629380-01-[Al3Os2]	-2.04933	-2.04898
icsd-639879-01-[In5In4]	-2.02489	-2.02507
icsd-105726-10-[Pd5Ti3]	-2.01462	-2.0153
icsd-611176-10-[Fe2P]	-2.00078	-2.00942
icsd-239-01-[Cu3Se2]	-1.99957	-1.99926
icsd-185626-01-[Al3Ni2]	-1.99877	-1.99709
icsd-59586-10-[Pd5Th3]	-1.99423	-1.99443
icsd-161109-01-[CoSn]	-1.98375	-1.98383
icsd-30446-10-[Fe2B]	-1.97963	-1.97974
icsd-659829-10-[Al2Li3]	-1.97926	-1.97681
icsd-105948-10-[InNi2]	-1.97916	-1.97941
icsd-161133-01-[Fe2Si(HT)]	-1.97916	-1.97941
icsd-610464-01-[PbClF/Cu2Sb]	-1.96655	-1.9663
icsd-58607-01-[Au2Ti]	-1.95768	-1.95759
icsd-652553-01-[AlCr2-MoSi2]	-1.95756	-1.95758
icsd-58471-10-[CuZr2]	-1.95749	-1.95757
icsd-169457-01-[ZrH2]	-1.94887	-1.9484
icsd-248490-01-[Pt2Si]	-1.94881	-1.94842
icsd-638227-01-[Fluorite-CaF2]	-1.9488	-1.94851
icsd-409859-01-[La2Sb]	-1.94794	-1.94698
icsd-16504-10-[CrSi2]	-1.94729	-1.94787
icsd-69557-01-[CdI2(hP9)]	-1.94298	-1.94302
icsd-155842-01-[Co5Fe11]	-1.94228	-1.94482
icsd-42472-01-[CoO]	-1.92993	-1.92924
icsd-181788-01-[NaCl]	-1.92993	-1.92982
icsd-106786-01-[Hg2Pt]	-1.87427	-1.8747
icsd-5258-10-[FeSi2]	-1.87014	-1.87178
icsd-104506-10-[Ni3Sn]	-1.86865	-1.86837
icsd-260285-10-[UCl3]	-1.86863	-1.86819
icsd-648572-10-[CuInPt2]	-1.86534	-1.86507
icsd-181127-01-[Auricupride-AuCu3]	-1.86534	-1.86507
icsd-609153-10-[AlPt3]	-1.86534	-1.86559
icsd-69199-10-[U3Si]	-1.86532	-1.86555
icsd-99787-01-[Fe3Pt]	-1.86532	-1.86505
icsd-649037-10-[Ni3Ti]	-1.86072	-1.86624
icsd-643301-10-[Au3Cd]	-1.86	-1.86076
icsd-416747-10-[Al3Zr]	-1.86	-1.86076
icsd-640726-01-[CuSmP2]	-1.86	-1.86076
icsd-105191-10-[Al3Ti]	-1.8535	-1.85359
icsd-420250-10-[LiPd2Tl]	-1.8535	-1.85359
icsd-188260-01-[Heusler-AlCu2Mn]	-1.81884	-1.81731
icsd-189695-10-[CuHg2Ti]	-1.81884	-1.81731
icsd-635642-10-[Hg5Mn2]	-1.81346	-1.80591
icsd-73839-01-[Ni3S2]	-1.79441	-1.79399
icsd-107998-01-[MoNi4]	-1.77803	-1.77786
icsd-167735-01-[Ru2B3]	-1.76424	-1.76507
icsd-635208-01-[CoGa3]	-1.76048	-1.76137
icsd-246555-01-[Co2Nd]	-1.75274	-1.75267
icsd-655706-01-[Cu2Te(HT)]	-1.7482	-1.74755
icsd-625334-10-[Laves(2H)-MgZn2]	-1.74265	-1.74251
icsd-150584-01-[Fe13Ge3]	-1.72899	-1.72986
icsd-648748-01-[Pd4Se]	-1.72877	-1.72844
icsd-105521-01-[Al5W]	-1.7284	-1.72871
icsd-42773-01-[IrGe4]	-1.71493	-1.72191
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.70644	-1.70659
icsd-97006-01-[InMg2]	-1.65648	-1.65568
icsd-639148-01-[NiHg4]	-1.54356	-1.54375
icsd-108762-01-[Hg4Pt]	-1.54356	-1.54375
icsd-424636-01-[MnGa4]	-1.54356	-1.54375
icsd-58745-10-[Fe6Ge6Mg]	-1.47795	-1.47447

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.156	6.483	7.635	6.516	90.0	90.0	90.0
DFT	19.547	6.788	6.788	6.788	90.0	90.0	90.0

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

1	2	3	4	5	6
47.9	28.5	24.5	0.0	0.0	0.0
28.5	59.2	35.2	0.0	0.0	0.0
24.5	35.2	62.4	0.0	0.0	0.0
0.0	0.0	0.0	26.4	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	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.393	4.818	4.818	6.086	90.0	90.0	120.0
DFT	20.315	4.818	4.818	6.064	90.0	90.0	120.0

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

1	2	3	4	5	6
83.0	60.9	42.1	0.0	0.0	0.0
60.9	83.0	42.1	0.0	0.0	0.0
42.1	42.1	82.0	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.992	3.174	3.174	4.583	90.0	90.0	120.0
DFT	20.017	3.176	3.176	4.584	90.0	90.0	120.0

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

1	2	3	4	5	6
66.2	40.7	48.4	0.0	0.0	0.0
40.7	66.2	48.4	0.0	0.0	0.0
48.4	48.4	142.2	0.0	0.0	0.0
0.0	0.0	0.0	24.3	0.0	0.0
0.0	0.0	0.0	0.0	24.3	0.0
0.0	0.0	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.408	6.994	6.994	4.376	90.0	90.0	90.0
DFT	21.372	6.962	6.962	4.409	90.0	90.0	90.0

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

1	2	3	4	5	6
55.6	14.7	29.3	0.0	0.0	-3.4
14.7	55.6	29.3	0.0	0.0	3.4
29.3	29.3	65.8	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.6	0.0
-3.4	3.4	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.911	4.21	4.21	8.535	90.0	90.0	90.0
DFT	18.89	4.194	4.194	8.591	90.0	90.0	90.0

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

1	2	3	4	5	6
54.9	53.7	38.3	0.0	0.0	0.0
53.7	54.9	38.3	0.0	0.0	0.0
38.3	38.3	66.8	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	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.621	3.398	3.398	3.398	90.0	90.0	90.0
DFT	19.594	3.397	3.397	3.397	90.0	90.0	90.0

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

1	2	3	4	5	6
32.1	43.2	43.2	0.0	0.0	0.0
43.2	32.1	43.2	0.0	0.0	0.0
43.2	43.2	32.1	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	10.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.773	4.364	4.364	4.364	90.0	90.0	90.0
DFT	20.719	4.36	4.36	4.36	90.0	90.0	90.0

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

1	2	3	4	5	6
81.2	33.6	33.6	0.0	0.0	0.0
33.6	81.2	33.6	0.0	0.0	0.0
33.6	33.6	81.2	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.224	4.155	4.155	7.375	90.0	90.0	90.0
DFT	21.213	4.157	4.157	7.367	90.0	90.0	90.0

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

1	2	3	4	5	6
93.5	70.5	52.0	0.0	0.0	0.0
70.5	93.5	52.0	0.0	0.0	0.0
52.0	52.0	135.7	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	18.4	0.0
0.0	0.0	0.0	0.0	0.0	49.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.82	4.242	4.242	16.735	90.0	90.0	90.0
DFT	18.887	4.206	4.206	17.079	90.0	90.0	90.0

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

1	2	3	4	5	6
70.6	47.7	42.4	0.0	0.0	0.0
47.7	70.6	42.4	0.0	0.0	0.0
42.4	42.4	59.5	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
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.089	5.437	5.437	5.437	90.0	90.0	90.0
DFT	20.213	5.448	5.448	5.448	90.0	90.0	90.0

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

1	2	3	4	5	6
65.1	40.5	40.5	0.0	0.0	0.0
40.5	65.1	40.5	0.0	0.0	0.0
40.5	40.5	65.1	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.799	7.43	7.43	3.768	90.0	90.0	90.0
DFT	20.648	7.379	7.379	3.792	90.0	90.0	90.0

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

1	2	3	4	5	6
95.0	61.0	57.2	0.0	0.0	0.0
61.0	95.0	57.2	0.0	0.0	0.0
57.2	57.2	91.8	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	27.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.581	6.234	6.234	4.892	90.0	90.0	120.0
DFT	20.672	6.164	6.164	5.026	90.0	90.0	120.0

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

1	2	3	4	5	6
99.4	58.9	44.2	0.0	0.0	0.0
58.9	99.4	44.2	0.0	0.0	0.0
44.2	44.2	92.2	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	20.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.618	2.982	13.751	8.611	90.0	90.0	90.0
DFT	19.552	3.231	14.113	7.719	90.0	90.0	90.0

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

1	2	3	4	5	6
74.5	51.5	41.9	0.0	0.0	0.0
51.5	94.6	61.9	0.0	0.0	0.0
41.9	61.9	73.1	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	-46.3	0.0
0.0	0.0	0.0	0.0	0.0	-1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.898	3.998	3.998	7.471	90.0	90.0	90.0
DFT	19.994	4.145	4.145	6.981	90.0	90.0	90.0

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

1	2	3	4	5	6
39.1	55.9	32.3	0.0	0.0	0.0
55.9	39.1	32.3	0.0	0.0	0.0
32.3	32.3	73.3	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	28.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.098	5.95	10.306	4.983	90.0	90.0	90.0
DFT	19.007	5.931	10.26	4.997	90.0	90.0	90.0

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

1	2	3	4	5	6
70.1	60.3	53.2	0.0	0.0	0.0
60.3	70.1	53.2	0.0	0.0	0.0
53.2	53.2	77.1	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.033	5.944	5.944	9.952	90.0	90.0	120.0
DFT	18.875	5.957	5.957	9.828	90.0	90.0	120.0

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

1	2	3	4	5	6
68.5	45.2	45.9	0.0	0.0	0.0
45.2	68.5	45.9	0.0	0.0	0.0
45.9	45.9	84.5	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.428	3.332	13.825	7.982	90.0	90.0	90.0
DFT	20.338	3.401	13.617	7.904	90.0	90.0	90.0

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

1	2	3	4	5	6
76.1	40.4	40.4	0.0	0.0	0.0
40.4	87.6	27.2	0.0	0.0	0.0
40.4	27.2	87.6	0.0	0.0	0.0
0.0	0.0	0.0	30.2	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 (MoNi4(D1a)(x=0.80))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.857	6.534	6.534	4.417	90.0	90.0	90.0
DFT	19.013	6.799	6.799	4.113	90.0	90.0	90.0

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

1	2	3	4	5	6
53.5	36.3	37.8	0.0	0.0	-12.4
36.3	53.5	37.8	0.0	0.0	12.4
37.8	37.8	64.7	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
-12.4	12.4	0.0	0.0	0.0	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.509	5.302	5.302	10.109	90.0	90.0	120.0
DFT	22.507	5.757	5.757	9.408	90.0	90.0	120.0

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

1	2	3	4	5	6
92.9	47.3	45.4	0.0	0.0	0.0
47.3	92.9	45.4	0.0	0.0	0.0
45.4	45.4	99.0	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	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.407	5.142	5.142	7.628	90.0	90.0	120.0
DFT	19.352	5.166	5.166	7.537	90.0	90.0	120.0

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

1	2	3	4	5	6
55.5	34.3	32.8	0.0	0.0	0.0
34.3	55.5	32.8	0.0	0.0	0.0
32.8	32.8	78.3	0.0	0.0	0.0
0.0	0.0	0.0	-4.2	0.0	0.0
0.0	0.0	0.0	0.0	-4.2	0.0
0.0	0.0	0.0	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.339	6.764	6.764	6.764	90.0	90.0	90.0
DFT	19.539	6.787	6.787	6.787	90.0	90.0	90.0

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

1	2	3	4	5	6
6.5	34.8	34.8	0.0	0.0	0.0
34.8	6.5	34.8	0.0	0.0	0.0
34.8	34.8	6.5	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	0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.226	6.662	3.171	5.914	90.0	90.0	103.77
DFT	19.781	4.87	4.87	5.779	90.0	90.0	120.0

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

1	2	3	4	5	6
67.5	31.6	38.8	0.0	0.0	8.1
31.6	54.7	19.6	0.0	0.0	-4.8
38.8	19.6	54.5	0.0	0.0	5.0
0.0	0.0	0.0	2.9	-11.6	0.0
0.0	0.0	0.0	-11.6	-41.6	0.0
8.1	-4.8	5.0	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.821	4.222	4.222	4.222	90.0	90.0	90.0
DFT	18.809	4.222	4.222	4.222	90.0	90.0	90.0

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

1	2	3	4	5	6
65.3	34.9	34.9	0.0	0.0	0.0
34.9	65.3	34.9	0.0	0.0	0.0
34.9	34.9	65.3	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	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.894	3.172	3.172	9.13	90.0	90.0	120.0
DFT	19.892	3.175	3.175	9.117	90.0	90.0	120.0

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

1	2	3	4	5	6
72.9	42.2	25.5	0.0	0.0	0.0
42.2	72.9	25.5	0.0	0.0	0.0
25.5	25.5	84.9	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.868	4.376	4.376	8.72	90.0	90.0	90.0
DFT	20.887	4.358	4.358	8.799	90.0	90.0	90.0

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

1	2	3	4	5	6
59.0	23.8	32.6	0.0	0.0	0.0
23.8	59.0	32.6	0.0	0.0	0.0
32.6	32.6	89.7	0.0	0.0	0.0
0.0	0.0	0.0	22.2	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
0.0	0.0	0.0	0.0	0.0	23.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.927	6.644	9.197	3.261	90.0	90.0	90.0
DFT	20.766	8.2	8.2	3.089	90.0	90.0	90.0

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

1	2	3	4	5	6
75.5	29.4	41.2	0.0	0.0	0.0
29.4	91.4	44.8	0.0	0.0	0.0
41.2	44.8	76.8	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.699	5.371	5.371	9.462	90.0	90.0	120.0
DFT	19.625	5.566	5.566	8.777	90.0	90.0	120.0

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

1	2	3	4	5	6
48.8	25.9	15.4	0.0	0.0	0.0
25.9	48.8	15.4	0.0	0.0	0.0
15.4	15.4	51.2	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.491	5.252	5.252	7.721	90.0	90.0	120.0
DFT	20.633	5.243	5.243	7.801	90.0	90.0	120.0

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

1	2	3	4	5	6
74.9	44.0	32.1	0.0	0.0	0.0
44.0	74.9	32.1	0.0	0.0	0.0
32.1	32.1	91.7	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
0.0	0.0	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.269	6.87	6.87	6.87	90.0	90.0	90.0
DFT	20.298	6.874	6.874	6.874	90.0	90.0	90.0

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

1	2	3	4	5	6
39.3	50.6	50.6	0.0	0.0	0.0
50.6	39.3	50.6	0.0	0.0	0.0
50.6	50.6	39.3	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.771	6.217	6.217	9.927	90.0	90.0	120.0
DFT	20.694	6.158	6.158	10.082	90.0	90.0	120.0

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

1	2	3	4	5	6
77.7	39.8	30.5	0.0	0.0	0.0
39.8	77.7	30.5	0.0	0.0	0.0
30.5	30.5	61.7	0.0	0.0	0.0
0.0	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	0.0
0.0	0.0	0.0	0.0	0.0	19.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.586	4.365	4.365	17.284	90.0	90.0	90.0
DFT	20.755	4.382	4.382	17.294	90.0	90.0	90.0

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

1	2	3	4	5	6
71.2	32.9	42.9	0.0	0.0	0.0
32.9	71.2	42.9	0.0	0.0	0.0
42.9	42.9	90.4	0.0	0.0	0.0
0.0	0.0	0.0	25.6	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	23.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.295	3.063	3.063	4.113	90.0	90.0	90.0
DFT	19.32	3.074	3.074	4.088	90.0	90.0	90.0

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

1	2	3	4	5	6
71.2	34.5	44.8	0.0	0.0	0.0
34.5	71.2	44.8	0.0	0.0	0.0
44.8	44.8	84.2	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	20.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.451	6.891	6.891	6.891	90.0	90.0	90.0
DFT	20.91	6.942	6.942	6.942	90.0	90.0	90.0

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

1	2	3	4	5	6
48.5	44.7	44.7	0.0	0.0	0.0
44.7	48.5	44.7	0.0	0.0	0.0
44.7	44.7	48.5	0.0	0.0	0.0
0.0	0.0	0.0	30.3	0.0	0.0
0.0	0.0	0.0	0.0	30.3	0.0
0.0	0.0	0.0	0.0	0.0	30.3