gtinv-260 (Ca-Cu-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
0.4	-0.1184	icsd-73839-01-[Ni3S2]
0.6	-0.1465	icsd-659829-01-[Al2Li3]
1.0	0.0	Cu

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]	-3.35613	-3.3566
icsd-107998-10-[MoNi4]	-3.16655	-3.16657
icsd-150584-10-[Fe13Ge3]	-3.1354	-3.13546
icsd-104506-01-[Ni3Sn]	-3.12137	-3.1216
icsd-260285-01-[UCl3]	-3.12116	-3.1213
icsd-97006-10-[InMg2]	-3.11913	-3.1189
icsd-105521-10-[Al5W]	-3.11632	-3.11617
icsd-625334-01-[Laves(2H)-MgZn2]	-3.08182	-3.08157
icsd-246555-10-[Co2Nd]	-3.06572	-3.06547
icsd-409859-10-[La2Sb]	-3.05057	-3.05048
icsd-610464-10-[PbClF/Cu2Sb]	-3.05024	-3.04987
icsd-649037-01-[Ni3Ti]	-3.04844	-3.04864
icsd-42773-10-[IrGe4]	-3.03858	-3.03808
icsd-635642-01-[Hg5Mn2]	-3.01386	-3.01285
icsd-188260-10-[Heusler-AlCu2Mn]	-3.00574	-3.00577
icsd-189695-01-[CuHg2Ti]	-3.00565	-3.00569
icsd-105191-01-[Al3Ti]	-3.00353	-3.00342
icsd-420250-01-[LiPd2Tl]	-3.00352	-3.00338
icsd-643301-01-[Au3Cd]	-2.97879	-2.9785
icsd-640726-10-[CuSmP2]	-2.97874	-2.97848
icsd-416747-01-[Al3Zr]	-2.97871	-2.97844
icsd-58607-10-[Au2Ti]	-2.9763	-2.976
icsd-652553-10-[AlCr2-MoSi2]	-2.97615	-2.97584
icsd-58471-01-[CuZr2]	-2.97614	-2.97583
icsd-30446-01-[Fe2B]	-2.97399	-2.97389
icsd-59586-01-[Pd5Th3]	-2.96443	-2.96467
icsd-648748-10-[Pd4Se]	-2.95864	-2.95848
icsd-185626-10-[Al3Ni2]	-2.94904	-2.94894
icsd-181127-10-[Auricupride-AuCu3]	-2.94128	-2.94107
icsd-99787-10-[Fe3Pt]	-2.94128	-2.94108
icsd-648572-01-[CuInPt2]	-2.94121	-2.94101
icsd-69199-01-[U3Si]	-2.94078	-2.94065
icsd-609153-01-[AlPt3]	-2.94046	-2.94036
icsd-105726-01-[Pd5Ti3]	-2.91938	-2.91885
icsd-155842-10-[Co5Fe11]	-2.91906	-2.919
icsd-611176-01-[Fe2P]	-2.91554	-2.9152
icsd-169457-10-[ZrH2]	-2.91167	-2.91164
icsd-69557-10-[CdI2(hP9)]	-2.9037	-2.90376
icsd-103995-01-[Ga3Ti2]	-2.89672	-2.89652
icsd-106786-10-[Hg2Pt]	-2.88858	-2.88854
icsd-629380-10-[Al3Os2]	-2.8869	-2.88632
icsd-167735-10-[Ru2B3]	-2.87839	-2.87798
icsd-105948-01-[InNi2]	-2.87127	-2.87088
icsd-161133-10-[Fe2Si(HT)]	-2.87079	-2.87041
icsd-16606-01-[Nb3Te4]	-2.86853	-2.8678
icsd-239-10-[Cu3Se2]	-2.86214	-2.86182
icsd-16504-01-[CrSi2]	-2.85935	-2.85894
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.84614	-2.84609
icsd-262070-01-[AlLi(hP8)]	-2.82593	-2.8259
icsd-629406-10-[Cu4Ti3]	-2.81613	-2.81392
icsd-659829-01-[Al2Li3]	-2.80986	-2.81008
icsd-639879-10-[In5In4]	-2.80939	-2.80927
icsd-55492-01-[BaPt]	-2.78523	-2.78523
icsd-655706-10-[Cu2Te(HT)]	-2.78241	-2.78242
icsd-618295-01-[MoC1-x]	-2.76815	-2.76809
icsd-650527-01-[CsCl]	-2.76204	-2.76237
icsd-106325-01-[BiIn]	-2.76202	-2.76211
icsd-59508-01-[AuCu]	-2.762	-2.76233
icsd-108707-01-[HgMn]	-2.76192	-2.76226
icsd-42428-01-[Fe3Pt]	-2.76189	-2.76229
icsd-633467-01-[FeSe(tP2)]	-2.76189	-2.76222
icsd-102712-01-[CoU]	-2.76158	-2.76196
icsd-5258-01-[FeSi2]	-2.76098	-2.76098
icsd-635208-10-[CoGa3]	-2.71662	-2.71609
icsd-73839-10-[Ni3S2]	-2.69894	-2.69851
icsd-100654-01-[BiSe]	-2.68553	-2.68516
icsd-635060-01-[Fersilicite-FeSi]	-2.6555	-2.65521
icsd-639227-01-[Si2U3]	-2.65202	-2.65171
icsd-639227-10-[Si2U3]	-2.65013	-2.65054
icsd-16606-10-[Nb3Te4]	-2.6373	-2.63575
icsd-639879-01-[In5In4]	-2.63382	-2.63408
icsd-105636-01-[PbU]	-2.60851	-2.60852
icsd-611457-01-[NbAs]	-2.6085	-2.60851
icsd-181788-01-[NaCl]	-2.60695	-2.60656
icsd-42472-01-[CoO]	-2.60694	-2.60654
icsd-52294-01-[GeTe(supercell)]	-2.60667	-2.60672
icsd-639037-01-[HgIn]	-2.60662	-2.60669
icsd-659806-01-[GeTe(subcell)]	-2.60651	-2.60661
icsd-629406-01-[Cu4Ti3]	-2.60488	-2.60452
icsd-629380-01-[Al3Os2]	-2.60013	-2.59991
icsd-659856-01-[LiPt]	-2.59529	-2.59528
icsd-644708-01-[WC]	-2.59506	-2.59508
icsd-618702-01-[ScTe]	-2.58782	-2.58778
icsd-611618-01-[TiAs]	-2.58777	-2.58773
icsd-168897-01-[LaI]	-2.57766	-2.57778
icsd-626692-01-[Nickeline-NiAs]	-2.5776	-2.57765
icsd-185626-01-[Al3Ni2]	-2.56876	-2.56809
icsd-105726-10-[Pd5Ti3]	-2.55982	-2.55961
icsd-103995-10-[Ga3Ti2]	-2.5445	-2.54449
icsd-239-01-[Cu3Se2]	-2.54191	-2.54153
icsd-240119-01-[AlLi]	-2.51857	-2.51831
icsd-103775-01-[NaTl]	-2.51785	-2.51749
icsd-30446-10-[Fe2B]	-2.51185	-2.51162
icsd-611176-10-[Fe2P]	-2.49349	-2.4926
icsd-58607-01-[Au2Ti]	-2.4922	-2.492
icsd-58471-10-[CuZr2]	-2.49215	-2.49196
icsd-652553-01-[AlCr2-MoSi2]	-2.49201	-2.49183
icsd-248490-10-[Pt2Si]	-2.4794	-2.4792
icsd-638227-10-[Fluorite-CaF2]	-2.47938	-2.47944
icsd-610464-01-[PbClF/Cu2Sb]	-2.44512	-2.44661
icsd-409859-01-[La2Sb]	-2.44331	-2.44304
icsd-248490-01-[Pt2Si]	-2.42505	-2.42491
icsd-169457-01-[ZrH2]	-2.42505	-2.42491
icsd-638227-01-[Fluorite-CaF2]	-2.42487	-2.42484
icsd-59586-10-[Pd5Th3]	-2.42269	-2.42276
icsd-106786-01-[Hg2Pt]	-2.41095	-2.41109
icsd-5258-10-[FeSi2]	-2.40464	-2.40466
icsd-161133-01-[Fe2Si(HT)]	-2.39082	-2.39083
icsd-105948-10-[InNi2]	-2.3908	-2.39083
icsd-69557-01-[CdI2(hP9)]	-2.38605	-2.38586
icsd-161109-01-[CoSn]	-2.32049	-2.32047
icsd-635208-01-[CoGa3]	-2.31997	-2.32313
icsd-659829-10-[Al2Li3]	-2.29426	-2.29426
icsd-155842-01-[Co5Fe11]	-2.28903	-2.28812
icsd-16504-10-[CrSi2]	-2.28445	-2.28445
icsd-42773-01-[IrGe4]	-2.24716	-2.2495
icsd-107998-01-[MoNi4]	-2.24266	-2.24277
icsd-648748-01-[Pd4Se]	-2.23904	-2.23908
icsd-635642-10-[Hg5Mn2]	-2.2108	-2.21151
icsd-167735-01-[Ru2B3]	-2.2036	-2.20348
icsd-260285-10-[UCl3]	-2.177	-2.17697
icsd-104506-10-[Ni3Sn]	-2.17643	-2.17678
icsd-649037-10-[Ni3Ti]	-2.16835	-2.1688
icsd-609153-10-[AlPt3]	-2.16753	-2.16761
icsd-99787-01-[Fe3Pt]	-2.16728	-2.16738
icsd-69199-10-[U3Si]	-2.16719	-2.16733
icsd-648572-10-[CuInPt2]	-2.16708	-2.16722
icsd-181127-01-[Auricupride-AuCu3]	-2.16708	-2.16721
icsd-416747-10-[Al3Zr]	-2.15087	-2.15204
icsd-643301-10-[Au3Cd]	-2.15072	-2.15176
icsd-640726-01-[CuSmP2]	-2.15029	-2.15172
icsd-105191-10-[Al3Ti]	-2.1291	-2.12923
icsd-420250-10-[LiPd2Tl]	-2.12908	-2.12938
icsd-639148-10-[NiHg4]	-2.11917	-2.11904
icsd-108762-10-[Hg4Pt]	-2.11917	-2.11904
icsd-424636-10-[MnGa4]	-2.11911	-2.11901
icsd-189695-10-[CuHg2Ti]	-2.10494	-2.10375
icsd-188260-01-[Heusler-AlCu2Mn]	-2.10477	-2.10353
icsd-73839-01-[Ni3S2]	-2.09869	-2.09843
icsd-97006-01-[InMg2]	-2.07683	-2.07671
icsd-639148-01-[NiHg4]	-2.07341	-2.07329
icsd-424636-01-[MnGa4]	-2.0734	-2.07329
icsd-108762-01-[Hg4Pt]	-2.0734	-2.07329
icsd-150584-01-[Fe13Ge3]	-2.04111	-2.04107
icsd-105521-01-[Al5W]	-2.00135	-2.00175
icsd-655706-01-[Cu2Te(HT)]	-1.88358	-1.88363
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.8571	-1.85711
icsd-625334-10-[Laves(2H)-MgZn2]	-1.8082	-1.80854
icsd-58745-10-[Fe6Ge6Mg]	-1.72503	-1.72652
icsd-246555-01-[Co2Nd]	-1.68752	-1.68763

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.771	7.142	7.142	7.142	90.0	90.0	90.0
DFT	22.162	7.078	7.078	7.078	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	22.0	22.0	0.0	0.0	0.0
22.0	51.2	22.0	0.0	0.0	0.0
22.0	22.0	51.2	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.789	6.654	4.014	7.018	90.0	90.0	107.56
DFT	27.702	5.27	5.27	6.912	90.0	90.0	120.0

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

1	2	3	4	5	6
47.0	29.4	23.4	0.0	0.0	-11.0
29.4	58.1	20.0	0.0	0.0	7.1
23.4	20.0	34.6	0.0	0.0	1.2
0.0	0.0	0.0	15.6	-4.4	0.0
0.0	0.0	0.0	-4.4	3.1	0.0
-11.0	7.1	1.2	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.771	3.571	3.571	3.571	90.0	90.0	90.0
DFT	25.399	3.926	3.926	3.806	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	22.0	22.0	0.0	0.0	0.0
22.0	51.2	22.0	0.0	0.0	0.0
22.0	22.0	51.2	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.981	9.564	9.564	3.715	90.0	90.0	90.0
DFT	33.574	9.502	9.502	3.719	90.0	90.0	90.0

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

1	2	3	4	5	6
31.6	25.0	14.8	0.0	0.0	7.6
25.0	31.6	14.8	0.0	0.0	-7.6
14.8	14.8	54.1	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
7.6	-7.6	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.611	4.195	4.195	7.553	90.0	90.0	90.0
DFT	16.204	4.141	4.141	7.562	90.0	90.0	90.0

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

1	2	3	4	5	6
56.7	72.6	66.1	0.0	0.0	0.0
72.6	56.7	66.1	0.0	0.0	0.0
66.1	66.1	85.3	0.0	0.0	0.0
0.0	0.0	0.0	-67.5	0.0	0.0
0.0	0.0	0.0	0.0	-67.7	0.0
0.0	0.0	0.0	0.0	0.0	13.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.771	3.571	3.571	3.571	90.0	90.0	90.0
DFT	22.247	3.543	3.543	3.543	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	22.0	22.0	0.0	0.0	0.0
22.0	51.2	22.0	0.0	0.0	0.0
22.0	22.0	51.2	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.13	4.994	4.994	4.994	90.0	90.0	90.0
DFT	30.64	4.967	4.967	4.967	90.0	90.0	90.0

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

1	2	3	4	5	6
32.1	22.1	22.1	0.0	0.0	0.0
22.1	32.1	22.1	0.0	0.0	0.0
22.1	22.1	32.1	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	16.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.029	4.7	4.7	7.885	90.0	90.0	90.0
DFT	28.918	4.671	4.671	7.952	90.0	90.0	90.0

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

1	2	3	4	5	6
44.8	30.6	32.0	0.0	0.0	0.0
30.6	44.8	32.0	0.0	0.0	0.0
32.0	32.0	60.4	0.0	0.0	0.0
0.0	0.0	0.0	6.5	0.0	0.0
0.0	0.0	0.0	0.0	6.5	0.0
0.0	0.0	0.0	0.0	0.0	22.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.62	4.164	4.164	15.335	90.0	90.0	90.0
DFT	16.248	4.121	4.121	15.31	90.0	90.0	90.0

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

1	2	3	4	5	6
72.8	55.6	58.1	76411.7	0.0	0.0
55.6	72.8	58.1	122043.7	0.0	0.0
58.1	58.1	78.5	130062.4	0.0	0.0
76411.7	122043.7	130062.4	-271241.4	0.0	0.0
0.0	0.0	0.0	0.0	-316301.9	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.663	5.742	5.742	5.742	90.0	90.0	90.0
DFT	23.201	5.704	5.704	5.704	90.0	90.0	90.0

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

1	2	3	4	5	6
53.0	36.1	36.1	0.0	0.0	0.0
36.1	53.0	36.1	0.0	0.0	0.0
36.1	36.1	53.0	0.0	0.0	0.0
0.0	0.0	0.0	-35.3	0.0	0.0
0.0	0.0	0.0	0.0	-35.3	0.0
0.0	0.0	0.0	0.0	0.0	-35.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.411	7.851	7.851	4.284	90.0	90.0	90.0
DFT	26.063	7.81	7.81	4.273	90.0	90.0	90.0

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

1	2	3	4	5	6
53.8	28.0	36.1	0.0	0.0	0.0
28.0	53.8	36.1	0.0	0.0	0.0
36.1	36.1	56.8	0.0	0.0	0.0
0.0	0.0	0.0	23.4	0.0	0.0
0.0	0.0	0.0	0.0	23.4	0.0
0.0	0.0	0.0	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.378	7.827	7.827	4.882	90.0	90.0	120.0
DFT	30.477	7.069	7.069	5.634	90.0	90.0	120.0

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

1	2	3	4	5	6
32.7	22.5	28.2	0.0	0.0	0.0
22.5	32.7	28.2	0.0	0.0	0.0
28.2	28.2	36.4	0.0	0.0	0.0
0.0	0.0	0.0	19.8	0.0	0.0
0.0	0.0	0.0	0.0	19.8	0.0
0.0	0.0	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.435	4.075	14.147	6.693	90.0	90.0	90.0
DFT	20.801	3.964	14.022	6.735	90.0	90.0	90.0

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

1	2	3	4	5	6
52.8	25.8	46.6	0.0	0.0	0.0
25.8	53.1	26.5	0.0	0.0	0.0
46.6	26.5	57.6	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	11.2	0.0
0.0	0.0	0.0	0.0	0.0	-39.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.886	4.143	4.143	6.953	90.0	90.0	90.0
DFT	19.297	4.081	4.081	6.953	90.0	90.0	90.0

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

1	2	3	4	5	6
66.7	13.7	39.1	0.0	0.0	0.0
13.7	66.7	39.1	0.0	0.0	0.0
39.1	39.1	71.3	0.0	0.0	0.0
0.0	0.0	0.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	31.6	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.96	6.272	6.272	4.217	90.0	90.0	120.0
DFT	17.397	6.171	6.171	4.22	90.0	90.0	120.0

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

1	2	3	4	5	6
55.3	40.2	41.8	0.0	0.0	0.0
40.2	55.3	41.8	0.0	0.0	0.0
41.8	41.8	110.3	0.0	0.0	0.0
0.0	0.0	0.0	31.3	0.0	0.0
0.0	0.0	0.0	0.0	31.3	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.302	6.17	6.17	8.397	90.0	90.0	120.0
DFT	16.792	6.102	6.102	8.333	90.0	90.0	120.0

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

1	2	3	4	5	6
74.9	40.2	54.9	0.0	0.0	0.0
40.2	74.9	54.9	0.0	0.0	0.0
54.9	54.9	111.0	0.0	0.0	0.0
0.0	0.0	0.0	32.4	0.0	0.0
0.0	0.0	0.0	0.0	32.4	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.668	8.012	8.012	4.641	90.0	90.0	120.0
DFT	28.175	8.059	8.059	4.508	90.0	90.0	120.0

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

1	2	3	4	5	6
49.8	33.6	33.9	0.0	0.0	0.0
33.6	49.8	33.9	0.0	0.0	0.0
33.9	33.9	48.3	0.0	0.0	0.0
0.0	0.0	0.0	20.0	0.0	0.0
0.0	0.0	0.0	0.0	20.0	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.093	5.943	5.943	4.557	90.0	90.0	90.0
DFT	15.7	5.898	5.898	4.513	90.0	90.0	90.0

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

1	2	3	4	5	6
114.1	61.2	43.8	0.0	0.0	0.0
61.2	114.1	43.8	0.0	0.0	0.0
43.8	43.8	120.4	0.0	0.0	0.0
0.0	0.0	0.0	-8.2	0.0	0.0
0.0	0.0	0.0	0.0	-8.2	0.0
0.0	0.0	0.0	0.0	0.0	22.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.758	7.38	7.38	8.081	90.0	90.0	120.0
DFT	40.366	6.961	6.961	11.544	90.0	90.0	120.0

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

1	2	3	4	5	6
34.6	29.9	29.0	0.0	0.0	0.0
29.9	34.6	29.0	0.0	0.0	0.0
29.0	29.0	67.8	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	19.5	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.104	5.453	4.76	7.493	90.0	102.42	90.0
DFT	18.578	5.132	5.132	7.332	90.0	90.0	120.0

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

1	2	3	4	5	6
60.9	37.4	41.6	0.0	-2.3	0.0
37.4	93.1	30.4	0.0	0.7	0.0
41.6	30.4	67.2	0.0	-11.0	0.0
0.0	0.0	0.0	10.1	0.0	6.2
-2.3	0.7	-11.0	0.0	18.0	0.0
0.0	0.0	0.0	6.2	0.0	16.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.637	6.433	6.433	6.433	90.0	90.0	90.0
DFT	16.298	6.389	6.389	6.389	90.0	90.0	90.0

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

1	2	3	4	5	6
82.4	75.5	75.5	0.0	0.0	0.0
75.5	82.4	75.5	0.0	0.0	0.0
75.5	75.5	82.4	0.0	0.0	0.0
0.0	0.0	0.0	-39.0	0.0	0.0
0.0	0.0	0.0	0.0	-39.0	0.0
0.0	0.0	0.0	0.0	0.0	-39.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.659	5.499	4.118	5.333	90.0	90.0	111.99
DFT	18.658	4.786	4.786	5.644	90.0	90.0	120.0

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

1	2	3	4	5	6
101.7	46.8	35.0	0.0	0.0	7.3
46.8	91.4	58.5	0.0	0.0	-2.3
35.0	58.5	97.0	0.0	0.0	-11.4
0.0	0.0	0.0	33.9	-7.3	0.0
0.0	0.0	0.0	-7.3	18.7	0.0
7.3	-2.3	-11.4	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.926	4.076	4.076	4.076	90.0	90.0	90.0
DFT	16.516	4.043	4.043	4.043	90.0	90.0	90.0

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

1	2	3	4	5	6
74.6	47.1	47.1	0.0	0.0	0.0
47.1	74.6	47.1	0.0	0.0	0.0
47.1	47.1	74.6	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.771	3.571	3.571	7.142	90.0	90.0	90.0
DFT	25.395	3.884	3.884	7.777	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	22.0	22.0	0.0	0.0	0.0
22.0	51.2	22.0	0.0	0.0	0.0
22.0	22.0	51.2	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.549	4.946	4.946	10.316	90.0	90.0	90.0
DFT	31.218	4.857	4.857	10.587	90.0	90.0	90.0

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

1	2	3	4	5	6
-13.5	61.0	17.7	0.0	0.0	0.0
61.0	-13.6	17.7	0.0	0.0	0.0
17.7	17.7	21.4	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	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.049	7.899	7.899	3.694	90.0	90.0	90.0
DFT	22.489	7.872	7.872	3.629	90.0	90.0	90.0

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

1	2	3	4	5	6
13.4	87.6	28.7	0.0	0.0	0.0
87.6	13.4	28.7	0.0	0.0	0.0
28.7	28.7	42.5	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.76	5.347	5.347	8.609	90.0	90.0	120.0
DFT	17.389	5.294	5.294	8.597	90.0	90.0	120.0

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

1	2	3	4	5	6
90.3	44.0	46.6	0.0	0.0	0.0
44.0	90.3	46.6	0.0	0.0	0.0
46.6	46.6	108.3	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	24.3	0.0
0.0	0.0	0.0	0.0	0.0	23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.795	7.299	3.992	9.867	90.0	103.59	105.87
DFT	27.953	5.844	5.844	8.506	90.0	90.0	120.0

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

1	2	3	4	5	6
51.0	23.8	18.8	0.9	4.5	-1.7
23.8	43.7	23.1	1.2	2.6	4.2
18.8	23.1	44.7	-0.4	-1.3	-1.4
0.9	1.2	-0.4	13.2	-1.8	0.7
4.5	2.6	-1.3	-1.8	7.4	0.6
-1.7	4.2	-1.4	0.7	0.6	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.024	6.955	6.955	6.955	90.0	90.0	90.0
DFT	20.438	6.89	6.89	6.89	90.0	90.0	90.0

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

1	2	3	4	5	6
25.8	35.7	35.7	0.0	0.0	0.0
35.7	25.8	35.7	0.0	0.0	0.0
35.7	35.7	25.8	0.0	0.0	0.0
0.0	0.0	0.0	-87.9	0.0	0.0
0.0	0.0	0.0	0.0	-87.9	0.0
0.0	0.0	0.0	0.0	0.0	-88.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.603	7.979	7.979	9.462	90.0	90.0	120.0
DFT	30.591	7.05	7.05	11.371	90.0	90.0	120.0

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

1	2	3	4	5	6
30.9	25.2	31.6	0.0	0.0	0.0
25.2	30.9	31.6	0.0	0.0	0.0
31.6	31.6	40.0	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	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.305	4.966	4.966	20.307	90.0	90.0	90.0
DFT	30.848	4.927	4.927	20.335	90.0	90.0	90.0

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

1	2	3	4	5	6
14.2	29.0	17.4	0.0	0.0	0.0
29.0	21.0	20.8	0.0	0.0	0.0
17.4	20.8	27.4	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	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.771	3.571	3.571	3.571	90.0	90.0	90.0
DFT	22.244	3.538	3.538	3.554	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	22.0	22.0	0.0	0.0	0.0
22.0	51.2	22.0	0.0	0.0	0.0
22.0	22.0	51.2	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.751	7.895	7.895	7.895	90.0	90.0	90.0
DFT	30.177	7.845	7.845	7.845	90.0	90.0	90.0

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

1	2	3	4	5	6
24.2	21.5	21.5	0.0	0.0	0.0
21.5	24.2	21.5	0.0	0.0	0.0
21.5	21.5	24.2	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	2.0