pair-51 (Ca-Ti-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	Ca
1.0	0.0	Ti

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]	-4.72928	-4.71325
icsd-97006-10-[InMg2]	-4.72403	-4.73013
icsd-105521-10-[Al5W]	-4.38993	-4.38898
icsd-107998-10-[MoNi4]	-4.36304	-4.36626
icsd-167735-10-[Ru2B3]	-4.35975	-4.35918
icsd-150584-10-[Fe13Ge3]	-4.2696	-4.25862
icsd-42773-10-[IrGe4]	-4.25831	-4.28282
icsd-260285-01-[UCl3]	-4.03746	-4.03451
icsd-104506-01-[Ni3Sn]	-4.03739	-4.03448
icsd-649037-01-[Ni3Ti]	-3.97553	-3.97137
icsd-420250-01-[LiPd2Tl]	-3.9375	-3.9373
icsd-105191-01-[Al3Ti]	-3.9375	-3.9373
icsd-643301-01-[Au3Cd]	-3.92156	-3.92809
icsd-416747-01-[Al3Zr]	-3.92148	-3.92808
icsd-640726-10-[CuSmP2]	-3.92148	-3.92808
icsd-609153-01-[AlPt3]	-3.91682	-3.91925
icsd-648572-01-[CuInPt2]	-3.91681	-3.91925
icsd-181127-10-[Auricupride-AuCu3]	-3.9168	-3.91925
icsd-69199-01-[U3Si]	-3.9168	-3.91926
icsd-99787-10-[Fe3Pt]	-3.91629	-3.91929
icsd-648748-10-[Pd4Se]	-3.90042	-3.91087
icsd-188260-10-[Heusler-AlCu2Mn]	-3.86539	-3.85882
icsd-189695-01-[CuHg2Ti]	-3.86539	-3.85882
icsd-58607-10-[Au2Ti]	-3.85649	-3.85899
icsd-652553-10-[AlCr2-MoSi2]	-3.85646	-3.859
icsd-58471-01-[CuZr2]	-3.85641	-3.859
icsd-409859-10-[La2Sb]	-3.81688	-3.81319
icsd-30446-01-[Fe2B]	-3.76464	-3.76822
icsd-625334-01-[Laves(2H)-MgZn2]	-3.74343	-3.74332
icsd-611176-01-[Fe2P]	-3.73653	-3.77096
icsd-610464-10-[PbClF/Cu2Sb]	-3.72108	-3.72846
icsd-155842-10-[Co5Fe11]	-3.71357	-3.70835
icsd-246555-10-[Co2Nd]	-3.68662	-3.68229
icsd-69557-10-[CdI2(hP9)]	-3.68197	-3.68368
icsd-105726-01-[Pd5Ti3]	-3.61541	-3.61725
icsd-169457-10-[ZrH2]	-3.61037	-3.6131
icsd-659829-01-[Al2Li3]	-3.56692	-3.55379
icsd-16504-01-[CrSi2]	-3.51073	-3.5117
icsd-629406-10-[Cu4Ti3]	-3.50115	-3.51004
icsd-161133-10-[Fe2Si(HT)]	-3.4975	-3.49784
icsd-105948-01-[InNi2]	-3.49749	-3.49784
icsd-635208-10-[CoGa3]	-3.47568	-3.48151
icsd-635642-01-[Hg5Mn2]	-3.47474	-3.47074
icsd-629380-10-[Al3Os2]	-3.47458	-3.47347
icsd-103995-01-[Ga3Ti2]	-3.42026	-3.42015
icsd-5258-01-[FeSi2]	-3.39475	-3.39701
icsd-655706-10-[Cu2Te(HT)]	-3.36111	-3.35968
icsd-239-10-[Cu3Se2]	-3.34366	-3.34407
icsd-16606-01-[Nb3Te4]	-3.29958	-3.32783
icsd-59586-01-[Pd5Th3]	-3.2259	-3.22884
icsd-639879-10-[In5In4]	-3.12784	-3.12901
icsd-629406-01-[Cu4Ti3]	-3.0301	-2.98699
icsd-100654-01-[BiSe]	-3.02918	-3.00815
icsd-639227-10-[Si2U3]	-2.99903	-2.99909
icsd-55492-01-[BaPt]	-2.98035	-2.97921
icsd-262070-01-[AlLi(hP8)]	-2.95467	-2.95176
icsd-108762-10-[Hg4Pt]	-2.95463	-2.95564
icsd-639148-10-[NiHg4]	-2.95463	-2.95564
icsd-424636-10-[MnGa4]	-2.95463	-2.95565
icsd-73839-10-[Ni3S2]	-2.94629	-2.9452
icsd-105636-01-[PbU]	-2.94245	-2.9441
icsd-611457-01-[NbAs]	-2.94245	-2.9441
icsd-659856-01-[LiPt]	-2.94111	-2.94218
icsd-644708-01-[WC]	-2.94105	-2.94218
icsd-626692-01-[Nickeline-NiAs]	-2.93345	-2.93566
icsd-168897-01-[LaI]	-2.93344	-2.93567
icsd-639037-01-[HgIn]	-2.93066	-2.92703
icsd-659806-01-[GeTe(subcell)]	-2.93066	-2.92703
icsd-52294-01-[GeTe(supercell)]	-2.93023	-2.92709
icsd-611618-01-[TiAs]	-2.93016	-2.93095
icsd-618702-01-[ScTe]	-2.93014	-2.93094
icsd-618295-01-[MoC1-x]	-2.9244	-2.91922
icsd-103775-01-[NaTl]	-2.91909	-2.91785
icsd-240119-01-[AlLi]	-2.91891	-2.91785
icsd-106325-01-[BiIn]	-2.91562	-2.91532
icsd-633467-01-[FeSe(tP2)]	-2.91562	-2.91532
icsd-59508-01-[AuCu]	-2.91562	-2.91531
icsd-108707-01-[HgMn]	-2.91562	-2.91531
icsd-42428-01-[Fe3Pt]	-2.9156	-2.91532
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.91553	-2.91496
icsd-102712-01-[CoU]	-2.87803	-2.89881
icsd-639879-01-[In5In4]	-2.82661	-2.8267
icsd-650527-01-[CsCl]	-2.82163	-2.81513
icsd-16606-10-[Nb3Te4]	-2.81009	-2.85147
icsd-639227-01-[Si2U3]	-2.80519	-2.80353
icsd-635060-01-[Fersilicite-FeSi]	-2.78334	-2.78819
icsd-659829-10-[Al2Li3]	-2.71459	-2.71564
icsd-103995-10-[Ga3Ti2]	-2.68035	-2.69394
icsd-629380-01-[Al3Os2]	-2.66894	-2.66907
icsd-185626-10-[Al3Ni2]	-2.65331	-2.64891
icsd-106786-10-[Hg2Pt]	-2.6454	-2.64277
icsd-105726-10-[Pd5Ti3]	-2.63942	-2.63737
icsd-30446-10-[Fe2B]	-2.63874	-2.64373
icsd-239-01-[Cu3Se2]	-2.59521	-2.59548
icsd-248490-10-[Pt2Si]	-2.58226	-2.58181
icsd-638227-10-[Fluorite-CaF2]	-2.58225	-2.58179
icsd-185626-01-[Al3Ni2]	-2.57076	-2.59131
icsd-652553-01-[AlCr2-MoSi2]	-2.56853	-2.56212
icsd-58471-10-[CuZr2]	-2.56848	-2.56213
icsd-58607-01-[Au2Ti]	-2.56846	-2.56213
icsd-59586-10-[Pd5Th3]	-2.56304	-2.57408
icsd-5258-10-[FeSi2]	-2.50149	-2.49992
icsd-611176-10-[Fe2P]	-2.49092	-2.44877
icsd-69557-01-[CdI2(hP9)]	-2.48851	-2.49737
icsd-635208-01-[CoGa3]	-2.4461	-2.40157
icsd-16504-10-[CrSi2]	-2.38006	-2.37726
icsd-105948-10-[InNi2]	-2.37365	-2.37355
icsd-161133-01-[Fe2Si(HT)]	-2.37353	-2.37357
icsd-155842-01-[Co5Fe11]	-2.36373	-2.38066
icsd-635642-10-[Hg5Mn2]	-2.32005	-2.3364
icsd-106786-01-[Hg2Pt]	-2.29183	-2.29391
icsd-409859-01-[La2Sb]	-2.28971	-2.28955
icsd-73839-01-[Ni3S2]	-2.27959	-2.27512
icsd-610464-01-[PbClF/Cu2Sb]	-2.27329	-2.28103
icsd-104506-10-[Ni3Sn]	-2.26853	-2.27117
icsd-260285-10-[UCl3]	-2.26839	-2.27118
icsd-189695-10-[CuHg2Ti]	-2.26404	-2.26101
icsd-188260-01-[Heusler-AlCu2Mn]	-2.26404	-2.26101
icsd-649037-10-[Ni3Ti]	-2.26077	-2.25139
icsd-105191-10-[Al3Ti]	-2.24816	-2.24227
icsd-420250-10-[LiPd2Tl]	-2.24801	-2.24193
icsd-167735-01-[Ru2B3]	-2.24448	-2.25136
icsd-416747-10-[Al3Zr]	-2.24212	-2.23809
icsd-640726-01-[CuSmP2]	-2.24208	-2.23804
icsd-655706-01-[Cu2Te(HT)]	-2.24204	-2.24261
icsd-643301-10-[Au3Cd]	-2.24202	-2.23806
icsd-181127-01-[Auricupride-AuCu3]	-2.2293	-2.23428
icsd-99787-01-[Fe3Pt]	-2.22929	-2.23427
icsd-648572-10-[CuInPt2]	-2.22929	-2.23428
icsd-69199-10-[U3Si]	-2.22929	-2.23429
icsd-609153-10-[AlPt3]	-2.22927	-2.23427
icsd-181788-01-[NaCl]	-2.20824	-2.21288
icsd-42472-01-[CoO]	-2.20675	-2.21288
icsd-150584-01-[Fe13Ge3]	-2.17143	-2.15826
icsd-107998-01-[MoNi4]	-2.16731	-2.17457
icsd-648748-01-[Pd4Se]	-2.14949	-2.14143
icsd-105521-01-[Al5W]	-2.10641	-2.10881
icsd-42773-01-[IrGe4]	-2.10641	-2.09664
icsd-97006-01-[InMg2]	-2.07886	-2.07185
icsd-625334-10-[Laves(2H)-MgZn2]	-2.05979	-2.05682
icsd-161109-01-[CoSn]	-2.04717	-2.04976
icsd-248490-01-[Pt2Si]	-1.99506	-1.99427
icsd-638227-01-[Fluorite-CaF2]	-1.99453	-1.99427
icsd-169457-01-[ZrH2]	-1.99436	-1.9942
icsd-246555-01-[Co2Nd]	-1.99272	-1.98956
icsd-639148-01-[NiHg4]	-1.9386	-1.93935
icsd-108762-01-[Hg4Pt]	-1.9386	-1.93935
icsd-424636-01-[MnGa4]	-1.9386	-1.93935
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.78633	-1.79037
icsd-58745-10-[Fe6Ge6Mg]	-1.41753	-1.77164

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.955	7.461	7.461	7.461	90.0	90.0	90.0
DFT	26.409	7.504	7.504	7.504	90.0	90.0	90.0

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

1	2	3	4	5	6
-6.3	70.7	69.2	0.0	0.0	0.0
70.7	-4.6	58.3	0.0	0.0	0.0
69.2	58.3	-4.4	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	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.423	5.577	5.577	6.778	90.0	90.0	120.0
DFT	30.904	5.559	5.559	6.928	90.0	90.0	120.0

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

1	2	3	4	5	6
63.3	36.0	32.6	0.0	0.0	0.0
36.0	63.3	32.6	0.0	0.0	0.0
32.6	32.6	95.0	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.103	3.217	3.217	5.379	90.0	90.0	120.0
DFT	25.08	3.253	3.253	5.474	90.0	90.0	120.0

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

1	2	3	4	5	6
105.5	78.6	33.0	0.0	0.0	0.0
78.6	105.5	33.0	0.0	0.0	0.0
33.0	33.0	146.5	0.0	0.0	0.0
0.0	0.0	0.0	22.8	0.0	0.0
0.0	0.0	0.0	0.0	22.8	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.036	9.699	9.699	3.724	90.0	90.0	90.0
DFT	34.722	8.152	8.152	5.225	90.0	90.0	90.0

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

1	2	3	4	5	6
53.6	34.8	33.7	0.0	0.0	11.1
34.8	53.6	33.7	0.0	0.0	-11.1
33.7	33.7	68.7	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
11.1	-11.1	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.406	4.494	4.494	8.084	90.0	90.0	90.0
DFT	20.355	4.375	4.375	8.509	90.0	90.0	90.0

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

1	2	3	4	5	6
44.7	89.4	89.3	0.0	0.0	0.0
89.4	44.7	89.3	0.0	0.0	0.0
89.3	89.3	224.0	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.406	3.752	3.752	3.752	90.0	90.0	90.0
DFT	26.191	3.742	3.742	3.742	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	67.6	67.6	0.0	0.0	0.0
67.6	36.2	67.6	0.0	0.0	0.0
67.6	67.6	36.2	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	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	33.503	5.117	5.117	5.117	90.0	90.0	90.0
DFT	33.337	5.109	5.109	5.109	90.0	90.0	90.0

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

1	2	3	4	5	6
26.6	25.5	25.5	0.0	0.0	0.0
25.5	26.6	25.5	0.0	0.0	0.0
25.5	25.5	26.6	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.49	3.453	5.465	9.377	90.0	90.0	90.0
DFT	31.95	4.613	4.613	9.007	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	-6.5	17.5	0.0	0.0	0.0
-6.5	125.7	57.1	0.0	0.0	0.0
17.5	57.1	141.2	0.0	0.0	0.0
0.0	0.0	0.0	38.4	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	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.244	4.509	4.509	15.933	90.0	90.0	90.0
DFT	20.338	4.343	4.343	17.251	90.0	90.0	90.0

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

1	2	3	4	5	6
83.2	80.9	85.6	0.0	0.0	0.0
80.9	83.2	85.6	0.0	0.0	0.0
85.6	85.6	166.5	0.0	0.0	0.0
0.0	0.0	0.0	-947.8	0.0	0.0
0.0	0.0	0.0	0.0	-947.8	0.0
0.0	0.0	0.0	0.0	0.0	32.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.32	5.949	5.949	5.949	90.0	90.0	90.0
DFT	25.921	5.919	5.919	5.919	90.0	90.0	90.0

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

1	2	3	4	5	6
-207061.1	-138322.5	-45052.8	-11599.8	6944.3	0.0
-138322.5	61603.1	85907.5	-7053.2	13988.6	7046.4
-45052.8	85907.5	297425.1	11604.9	-6945.9	0.0
-11599.8	-7053.2	11604.9	-2070.9	-49006.6	0.0
6944.3	13988.6	-6945.9	-49006.6	-2067.0	-11141.0
0.0	7046.4	0.0	0.0	-11141.0	-2070.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.513	8.782	8.782	3.697	90.0	90.0	90.0
DFT	30.322	9.212	9.212	3.573	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	38.5	23.9	0.0	0.0	0.0
38.5	59.6	23.9	0.0	0.0	0.0
23.9	23.9	62.2	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	0.0
0.0	0.0	0.0	0.0	0.0	44.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.577	8.676	12.319	3.675	90.0	90.0	135.23
DFT	33.157	7.298	7.298	5.751	90.0	90.0	120.0

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

1	2	3	4	5	6
37.2	18.3	5.4	0.0	0.0	-8.3
18.3	37.0	5.4	0.0	0.0	-8.2
5.4	5.4	45.8	0.0	0.0	-3.0
0.0	0.0	0.0	-1.9	-13.8	0.0
0.0	0.0	0.0	-13.8	-1.6	0.0
-8.3	-8.2	-3.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.434	3.014	16.409	8.529	90.0	90.0	90.0
DFT	23.088	2.987	16.248	8.562	90.0	90.0	90.0

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

1	2	3	4	5	6
152.5	31.4	57.2	0.0	150.7	0.0
31.4	68.6	49.6	0.0	162214.2	0.0
57.2	49.6	171.6	0.0	10856.5	0.0
0.0	0.0	0.0	1.7	0.0	0.0
150.7	162214.2	10856.5	0.0	-34296.8	29503.6
0.0	0.0	0.0	0.0	29503.6	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.58	4.202	4.202	7.673	90.0	90.0	90.0
DFT	23.817	4.117	4.117	8.432	90.0	90.0	90.0

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

1	2	3	4	5	6
189.8	196.0	174.0	0.0	0.0	0.0
196.0	189.8	174.0	0.0	0.0	0.0
174.0	174.0	232.2	0.0	0.0	0.0
0.0	0.0	0.0	43.8	0.0	0.0
0.0	0.0	0.0	0.0	43.8	0.0
0.0	0.0	0.0	0.0	0.0	90.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.604	7.263	7.263	4.659	90.0	90.0	120.0
DFT	21.529	6.45	6.45	4.78	90.0	90.0	120.0

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

1	2	3	4	5	6
157.5	130.9	82.1	0.0	0.0	0.0
130.9	157.5	82.1	0.0	0.0	0.0
82.1	82.1	227.9	0.0	0.0	0.0
0.0	0.0	0.0	28.5	0.0	0.0
0.0	0.0	0.0	0.0	28.5	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.688	6.115	6.115	9.729	90.0	90.0	120.0
DFT	20.81	6.275	6.275	9.765	90.0	90.0	120.0

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

1	2	3	4	5	6
70.1	48.8	36.6	0.0	0.0	0.0
48.8	70.1	36.6	0.0	0.0	0.0
36.6	36.6	152.3	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	10.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.788	9.401	9.401	3.503	90.0	90.0	120.0
DFT	30.581	9.525	9.525	3.503	90.0	90.0	120.0

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

1	2	3	4	5	6
132.0	63.5	24.6	0.0	0.0	0.0
63.5	132.0	24.6	0.0	0.0	0.0
24.6	24.6	57.2	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	34.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.0	8.305	8.305	2.9	90.0	90.0	90.0
DFT	20.277	8.073	8.073	3.111	90.0	90.0	90.0

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

1	2	3	4	5	6
181.2	83.2	88.5	0.0	0.0	11.7
83.2	181.2	88.5	0.0	0.0	-11.7
88.5	88.5	190.9	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
11.7	-11.7	0.0	0.0	0.0	39.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.463	7.023	7.023	11.06	90.0	90.0	137.92
DFT	31.732	6.289	6.289	11.118	90.0	90.0	120.0

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

1	2	3	4	5	6
119.9	69.0	69.8	0.0	0.0	6.1
69.0	99.9	57.2	0.0	0.0	-15.1
69.8	57.2	99.5	0.0	0.0	-5.7
0.0	0.0	0.0	17.0	-2.5	0.0
0.0	0.0	0.0	-2.5	22.6	0.0
6.1	-15.1	-5.7	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.011	5.415	5.415	7.446	90.0	90.0	120.0
DFT	24.254	6.0	6.0	7.002	90.0	90.0	120.0

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

1	2	3	4	5	6
135.8	58.5	87.0	0.0	0.0	2.8
58.5	58.2	56.9	0.0	0.0	0.0
87.0	56.9	184.6	0.0	0.0	0.0
0.0	0.0	0.0	-25.4	0.0	0.0
0.0	0.0	0.0	0.0	-25.4	0.0
2.8	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.502	6.897	6.897	6.897	90.0	90.0	90.0
DFT	20.391	6.884	6.884	6.884	90.0	90.0	90.0

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

1	2	3	4	5	6
120.2	143.3	143.3	0.0	0.0	0.0
143.3	120.2	143.3	0.0	0.0	0.0
143.3	143.3	120.2	0.0	0.0	0.0
0.0	0.0	0.0	-76.1	0.0	0.0
0.0	0.0	0.0	0.0	-76.1	0.0
0.0	0.0	0.0	0.0	0.0	-76.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.491	6.612	3.586	6.175	90.0	90.0	105.73
DFT	21.595	4.942	4.942	6.127	90.0	90.0	120.0

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

1	2	3	4	5	6
149.0	86.2	47.4	0.0	0.0	-1.7
86.2	78.4	45.7	0.0	0.0	23.3
47.4	45.7	100.2	0.0	0.0	0.5
0.0	0.0	0.0	21.2	0.6	0.0
0.0	0.0	0.0	0.6	23.3	0.0
-1.7	23.3	0.5	0.0	0.0	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.96	4.306	4.306	4.306	90.0	90.0	90.0
DFT	20.302	4.33	4.33	4.33	90.0	90.0	90.0

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

1	2	3	4	5	6
101.9	69.1	69.1	0.0	0.0	0.0
69.1	101.9	69.1	0.0	0.0	0.0
69.1	69.1	101.9	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.836	3.24	3.24	10.929	90.0	90.0	120.0
DFT	24.992	3.231	3.231	11.057	90.0	90.0	120.0

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

1	2	3	4	5	6
54.5	29.9	27.1	0.0	0.0	0.0
29.9	54.5	27.1	0.0	0.0	0.0
27.1	27.1	197.8	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
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.706	5.376	5.376	8.777	90.0	90.0	90.0
DFT	33.216	5.181	5.181	9.9	90.0	90.0	90.0

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

1	2	3	4	5	6
72.1	45.6	46.1	0.0	0.0	0.0
45.6	72.1	46.1	0.0	0.0	0.0
46.1	46.1	83.8	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	0.0
0.0	0.0	0.0	0.0	30.6	0.0
0.0	0.0	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.544	8.5	8.5	3.259	90.0	90.0	90.0
DFT	23.238	8.437	8.437	3.264	90.0	90.0	90.0

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

1	2	3	4	5	6
-91660.3	91802.6	39.9	0.0	0.0	-1232.2
91802.6	-91660.3	39.9	0.0	0.0	1232.2
39.9	39.9	66.4	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	14.6	0.0
-1232.2	1232.2	0.0	0.0	0.0	30.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.046	6.144	6.144	8.827	90.0	90.0	120.0
DFT	24.274	5.954	5.954	9.488	90.0	90.0	120.0

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

1	2	3	4	5	6
62.7	44.2	48.3	0.0	0.0	0.0
44.2	62.7	48.3	0.0	0.0	0.0
48.3	48.3	135.2	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.917	6.138	6.138	8.804	90.0	90.0	120.0
DFT	30.413	6.012	6.012	8.744	90.0	90.0	120.0

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

1	2	3	4	5	6
45.3	12.6	3.5	0.0	0.0	0.4
12.6	39.9	3.2	0.0	0.0	0.0
3.5	3.2	73.2	0.0	0.0	0.0
0.0	0.0	0.0	-23.7	0.0	0.0
0.0	0.0	0.0	0.0	-23.7	0.0
0.4	0.0	0.0	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.877	7.453	7.453	7.453	90.0	90.0	90.0
DFT	25.367	7.404	7.404	7.404	90.0	90.0	90.0

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

1	2	3	4	5	6
87.6	79.3	79.3	0.0	0.0	0.0
79.3	87.6	79.3	0.0	0.0	0.0
79.3	79.3	87.6	0.0	0.0	0.0
0.0	0.0	0.0	-3.2	0.0	0.0
0.0	0.0	0.0	0.0	-3.2	0.0
0.0	0.0	0.0	0.0	0.0	-3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.531	7.268	7.268	11.727	90.0	90.0	120.0
DFT	33.247	7.26	7.26	11.654	90.0	90.0	120.0

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

1	2	3	4	5	6
34.8	28.6	27.4	0.0	0.0	0.0
28.6	34.8	27.4	0.0	0.0	0.0
27.4	27.4	91.4	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	10.0	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.647	5.661	5.661	16.297	90.0	90.0	90.0
DFT	33.236	5.13	5.13	20.209	90.0	90.0	90.0

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

1	2	3	4	5	6
76.1	40.0	58.5	0.0	0.0	0.0
40.0	76.1	58.5	0.0	0.0	0.0
58.5	58.5	98.1	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.132	3.191	3.191	4.937	90.0	90.0	90.0
DFT	25.395	3.179	3.179	5.025	90.0	90.0	90.0

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

1	2	3	4	5	6
120.8	22.7	56.1	0.0	0.0	0.0
22.7	120.8	56.1	0.0	0.0	0.0
56.1	56.1	53.7	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
0.0	0.0	0.0	0.0	0.0	-3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.366	8.03	8.03	8.03	90.0	90.0	90.0
DFT	32.668	8.055	8.055	8.055	90.0	90.0	90.0

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

1	2	3	4	5	6
36.7	57.8	57.8	0.0	0.0	0.0
57.8	36.7	57.8	0.0	0.0	0.0
57.8	57.8	36.7	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	6.1