gtinv-725 (Ge-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	Ge
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-58745-10-[Fe6Ge6Mg]	-3.292	-3.28979
icsd-97006-01-[InMg2]	-3.26995	-3.27243
icsd-107998-01-[MoNi4]	-3.21062	-3.21252
icsd-42773-01-[IrGe4]	-3.20548	-3.21561
icsd-105521-01-[Al5W]	-3.20438	-3.20392
icsd-150584-01-[Fe13Ge3]	-3.1848	-3.18266
icsd-648748-01-[Pd4Se]	-3.16747	-3.176
icsd-167735-01-[Ru2B3]	-3.16456	-3.16625
icsd-260285-10-[UCl3]	-3.1196	-3.11898
icsd-104506-10-[Ni3Sn]	-3.11923	-3.11918
icsd-649037-10-[Ni3Ti]	-3.11667	-3.11645
icsd-640726-01-[CuSmP2]	-3.10782	-3.10837
icsd-643301-10-[Au3Cd]	-3.10781	-3.10848
icsd-105191-10-[Al3Ti]	-3.10778	-3.10844
icsd-420250-10-[LiPd2Tl]	-3.10775	-3.10844
icsd-416747-10-[Al3Zr]	-3.10764	-3.10841
icsd-69199-10-[U3Si]	-3.10669	-3.10749
icsd-648572-10-[CuInPt2]	-3.10657	-3.10661
icsd-181127-01-[Auricupride-AuCu3]	-3.10657	-3.10661
icsd-99787-01-[Fe3Pt]	-3.10657	-3.10662
icsd-609153-10-[AlPt3]	-3.10656	-3.10737
icsd-188260-01-[Heusler-AlCu2Mn]	-3.09088	-3.09766
icsd-189695-10-[CuHg2Ti]	-3.09088	-3.09766
icsd-610464-01-[PbClF/Cu2Sb]	-3.07471	-3.07488
icsd-409859-01-[La2Sb]	-3.07205	-3.07189
icsd-625334-10-[Laves(2H)-MgZn2]	-3.05778	-3.06003
icsd-635642-10-[Hg5Mn2]	-3.05309	-3.05911
icsd-652553-01-[AlCr2-MoSi2]	-3.05049	-3.05065
icsd-58471-10-[CuZr2]	-3.05049	-3.05065
icsd-58607-01-[Au2Ti]	-3.05047	-3.05066
icsd-246555-01-[Co2Nd]	-3.04649	-3.04449
icsd-155842-01-[Co5Fe11]	-3.02924	-3.03959
icsd-611176-10-[Fe2P]	-3.02869	-3.02875
icsd-239-01-[Cu3Se2]	-3.02828	-3.03064
icsd-106786-01-[Hg2Pt]	-3.02624	-3.026
icsd-30446-10-[Fe2B]	-3.02522	-3.02412
icsd-655706-01-[Cu2Te(HT)]	-3.02146	-3.02133
icsd-16504-10-[CrSi2]	-3.01328	-3.01337
icsd-69557-01-[CdI2(hP9)]	-3.01153	-3.01216
icsd-59586-10-[Pd5Th3]	-2.99917	-2.99849
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.99689	-2.99654
icsd-185626-01-[Al3Ni2]	-2.9964	-2.99937
icsd-105726-10-[Pd5Ti3]	-2.99587	-2.99495
icsd-5258-10-[FeSi2]	-2.9948	-2.99481
icsd-161133-01-[Fe2Si(HT)]	-2.98748	-2.99001
icsd-105948-10-[InNi2]	-2.98748	-2.99001
icsd-103995-10-[Ga3Ti2]	-2.97127	-2.9714
icsd-629380-01-[Al3Os2]	-2.9636	-2.96461
icsd-629406-01-[Cu4Ti3]	-2.95634	-2.95309
icsd-638227-01-[Fluorite-CaF2]	-2.94046	-2.94065
icsd-248490-01-[Pt2Si]	-2.94043	-2.94004
icsd-169457-01-[ZrH2]	-2.9404	-2.94011
icsd-16606-10-[Nb3Te4]	-2.93424	-2.9305
icsd-659829-10-[Al2Li3]	-2.93231	-2.93805
icsd-73839-01-[Ni3S2]	-2.93064	-2.93202
icsd-635208-01-[CoGa3]	-2.923	-2.92504
icsd-639879-01-[In5In4]	-2.91207	-2.9128
icsd-102712-01-[CoU]	-2.85656	-2.86438
icsd-639227-01-[Si2U3]	-2.85492	-2.85817
icsd-105636-01-[PbU]	-2.83456	-2.83423
icsd-611457-01-[NbAs]	-2.83456	-2.83422
icsd-618295-01-[MoC1-x]	-2.83433	-2.83334
icsd-108707-01-[HgMn]	-2.83432	-2.83554
icsd-59508-01-[AuCu]	-2.83431	-2.83554
icsd-633467-01-[FeSe(tP2)]	-2.83426	-2.83555
icsd-42428-01-[Fe3Pt]	-2.83414	-2.83605
icsd-106325-01-[BiIn]	-2.83408	-2.83603
icsd-635060-01-[Fersilicite-FeSi]	-2.82917	-2.82902
icsd-42472-01-[CoO]	-2.82638	-2.82677
icsd-181788-01-[NaCl]	-2.82637	-2.82716
icsd-100654-01-[BiSe]	-2.82605	-2.82729
icsd-650527-01-[CsCl]	-2.82498	-2.82148
icsd-52294-01-[GeTe(supercell)]	-2.82002	-2.82138
icsd-639037-01-[HgIn]	-2.82	-2.82138
icsd-659806-01-[GeTe(subcell)]	-2.82	-2.82138
icsd-103775-01-[NaTl]	-2.81908	-2.81921
icsd-240119-01-[AlLi]	-2.81906	-2.81992
icsd-611618-01-[TiAs]	-2.81137	-2.81208
icsd-618702-01-[ScTe]	-2.81135	-2.81209
icsd-639148-01-[NiHg4]	-2.81066	-2.81159
icsd-108762-01-[Hg4Pt]	-2.81066	-2.81159
icsd-424636-01-[MnGa4]	-2.81066	-2.81159
icsd-639879-10-[In5In4]	-2.81061	-2.81158
icsd-626692-01-[Nickeline-NiAs]	-2.80303	-2.80272
icsd-168897-01-[LaI]	-2.80301	-2.80271
icsd-659856-01-[LiPt]	-2.80113	-2.8024
icsd-644708-01-[WC]	-2.80104	-2.80238
icsd-629406-10-[Cu4Ti3]	-2.79687	-2.79308
icsd-161109-01-[CoSn]	-2.7912	-2.79084
icsd-55492-01-[BaPt]	-2.78948	-2.78861
icsd-16606-01-[Nb3Te4]	-2.78251	-2.787
icsd-639227-10-[Si2U3]	-2.75782	-2.75661
icsd-185626-10-[Al3Ni2]	-2.75635	-2.76913
icsd-239-10-[Cu3Se2]	-2.74478	-2.7445
icsd-629380-10-[Al3Os2]	-2.73663	-2.73742
icsd-103995-01-[Ga3Ti2]	-2.73508	-2.73686
icsd-262070-01-[AlLi(hP8)]	-2.72086	-2.7206
icsd-659829-01-[Al2Li3]	-2.72064	-2.7226
icsd-105726-01-[Pd5Ti3]	-2.71359	-2.71409
icsd-30446-01-[Fe2B]	-2.70484	-2.70313
icsd-638227-10-[Fluorite-CaF2]	-2.7003	-2.69985
icsd-248490-10-[Pt2Si]	-2.70029	-2.70001
icsd-169457-10-[ZrH2]	-2.70022	-2.69995
icsd-59586-01-[Pd5Th3]	-2.69897	-2.69725
icsd-73839-10-[Ni3S2]	-2.68784	-2.68995
icsd-58471-01-[CuZr2]	-2.67384	-2.67372
icsd-58607-10-[Au2Ti]	-2.67369	-2.67312
icsd-652553-10-[AlCr2-MoSi2]	-2.67364	-2.67311
icsd-611176-01-[Fe2P]	-2.66968	-2.67622
icsd-610464-10-[PbClF/Cu2Sb]	-2.66707	-2.66236
icsd-105948-01-[InNi2]	-2.66562	-2.66421
icsd-161133-10-[Fe2Si(HT)]	-2.66562	-2.66421
icsd-409859-10-[La2Sb]	-2.6637	-2.66612
icsd-69557-10-[CdI2(hP9)]	-2.65805	-2.65599
icsd-5258-01-[FeSi2]	-2.65755	-2.65963
icsd-16504-01-[CrSi2]	-2.65053	-2.64997
icsd-155842-10-[Co5Fe11]	-2.63196	-2.63167
icsd-655706-10-[Cu2Te(HT)]	-2.62785	-2.62828
icsd-106786-10-[Hg2Pt]	-2.61981	-2.61809
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.5917	-2.59163
icsd-635642-01-[Hg5Mn2]	-2.57998	-2.60208
icsd-260285-01-[UCl3]	-2.56846	-2.56381
icsd-104506-01-[Ni3Sn]	-2.56824	-2.56386
icsd-420250-01-[LiPd2Tl]	-2.56727	-2.56846
icsd-105191-01-[Al3Ti]	-2.56723	-2.56845
icsd-609153-01-[AlPt3]	-2.56604	-2.56763
icsd-69199-01-[U3Si]	-2.56604	-2.56739
icsd-181127-10-[Auricupride-AuCu3]	-2.56603	-2.56785
icsd-99787-10-[Fe3Pt]	-2.56603	-2.56785
icsd-648572-01-[CuInPt2]	-2.56603	-2.56785
icsd-416747-01-[Al3Zr]	-2.56585	-2.56885
icsd-640726-10-[CuSmP2]	-2.56584	-2.56884
icsd-643301-01-[Au3Cd]	-2.56576	-2.56885
icsd-188260-10-[Heusler-AlCu2Mn]	-2.55784	-2.56711
icsd-189695-01-[CuHg2Ti]	-2.55784	-2.56711
icsd-648748-10-[Pd4Se]	-2.53502	-2.53619
icsd-107998-10-[MoNi4]	-2.52483	-2.52762
icsd-42773-10-[IrGe4]	-2.51484	-2.51103
icsd-625334-01-[Laves(2H)-MgZn2]	-2.49566	-2.49479
icsd-150584-10-[Fe13Ge3]	-2.49332	-2.50321
icsd-635208-10-[CoGa3]	-2.49305	-2.49701
icsd-167735-10-[Ru2B3]	-2.4823	-2.48251
icsd-105521-10-[Al5W]	-2.48187	-2.4813
icsd-97006-10-[InMg2]	-2.44298	-2.4464
icsd-246555-10-[Co2Nd]	-2.4222	-2.42239
icsd-424636-10-[MnGa4]	-2.39849	-2.39879
icsd-108762-10-[Hg4Pt]	-2.39849	-2.39879
icsd-639148-10-[NiHg4]	-2.39849	-2.39879
icsd-58745-01-[Fe6Ge6Mg]	-2.30319	-2.2809

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.22	7.291	7.291	7.291	90.0	90.0	90.0
DFT	23.968	7.265	7.265	7.265	90.0	90.0	90.0

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

1	2	3	4	5	6
38.9	32.5	32.5	0.0	0.0	0.0
32.5	38.9	32.5	0.0	0.0	0.0
32.5	32.5	38.9	0.0	0.0	0.0
0.0	0.0	0.0	-51.9	0.0	0.0
0.0	0.0	0.0	0.0	-51.9	0.0
0.0	0.0	0.0	0.0	0.0	-51.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.138	6.543	3.653	6.049	90.0	90.0	106.21
DFT	22.099	5.078	5.078	5.938	90.0	90.0	120.0

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

1	2	3	4	5	6
54.2	39.7	39.1	0.0	0.0	-7.2
39.7	59.9	36.7	0.0	0.0	5.4
39.1	36.7	68.7	0.0	0.0	0.8
0.0	0.0	0.0	-3.3	-9.4	0.0
0.0	0.0	0.0	-9.4	-33.2	0.0
-7.2	5.4	0.8	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.618	3.213	3.213	5.811	90.0	90.0	124.85
DFT	23.313	3.245	3.245	5.112	90.0	90.0	120.0

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

1	2	3	4	5	6
74.8	58.2	22.0	0.0	0.0	-8.0
58.2	80.4	28.9	0.0	0.0	12.0
22.0	28.9	66.6	0.0	0.0	4.9
0.0	0.0	0.0	4.5	-3.5	0.0
0.0	0.0	0.0	-3.5	9.4	0.0
-8.0	12.0	4.9	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.238	7.647	7.647	3.632	90.0	90.0	90.0
DFT	21.534	7.739	7.739	3.596	90.0	90.0	90.0

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

1	2	3	4	5	6
72.6	53.5	52.5	0.0	0.0	-0.2
53.5	72.6	52.5	0.0	0.0	0.2
52.5	52.5	68.5	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	16.5	0.0
-0.2	0.2	0.0	0.0	0.0	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.207	4.7	4.7	9.13	90.0	90.0	90.0
DFT	25.269	4.515	4.515	9.918	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	43.2	41.6	0.0	0.0	0.0
43.2	45.3	41.6	0.0	0.0	0.0
41.6	41.6	53.4	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	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.634	3.616	3.616	3.616	90.0	90.0	90.0
DFT	23.26	3.597	3.597	3.597	90.0	90.0	90.0

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

1	2	3	4	5	6
67.2	74.6	74.6	0.0	0.0	0.0
74.6	67.2	74.6	0.0	0.0	0.0
74.6	74.6	67.2	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	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.451	4.411	4.411	4.411	90.0	90.0	90.0
DFT	21.457	4.411	4.411	4.411	90.0	90.0	90.0

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

1	2	3	4	5	6
53.6	46.6	46.6	0.0	0.0	0.0
46.6	53.6	46.6	0.0	0.0	0.0
46.6	46.6	53.6	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.863	4.027	4.027	8.46	90.0	90.0	90.0
DFT	23.555	4.222	4.222	7.928	90.0	90.0	90.0

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

1	2	3	4	5	6
65.5	49.6	44.1	0.0	0.0	0.0
49.6	65.5	44.1	0.0	0.0	0.0
44.1	44.1	62.1	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	0.0
0.0	0.0	0.0	0.0	0.0	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.456	4.73	4.73	18.203	90.0	90.0	90.0
DFT	25.353	4.549	4.549	19.603	90.0	90.0	90.0

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

1	2	3	4	5	6
48.9	43.7	42.9	0.0	0.0	0.0
43.7	48.9	42.9	0.0	0.0	0.0
42.9	42.9	50.1	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.08	5.775	5.775	5.775	90.0	90.0	90.0
DFT	24.108	5.778	5.778	5.778	90.0	90.0	90.0

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

1	2	3	4	5	6
-9.5	5498.4	61.3	0.0	0.0	0.0
5498.4	10871.0	45133.1	-21204.8	-21268.6	-2844.2
61.3	45133.1	-8.8	0.0	0.0	0.0
0.0	-21204.8	0.0	-93383.3	38743.1	38742.4
0.0	-21268.6	0.0	38743.1	-93383.4	42219.3
0.0	-2844.2	0.0	38742.4	42219.3	-85483.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.268	5.885	13.44	3.019	102.98	90.0	90.0
DFT	23.466	8.44	8.44	3.294	90.0	90.0	90.0

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

1	2	3	4	5	6
70.9	42.6	45.9	-0.8	0.0	0.0
42.6	55.3	39.2	3.9	0.0	0.0
45.9	39.2	79.2	-9.7	0.0	0.0
-0.8	3.9	-9.7	3.4	0.0	0.0
0.0	0.0	0.0	0.0	14.2	-0.1
0.0	0.0	0.0	0.0	-0.1	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.635	7.378	9.103	5.154	90.0	90.0	90.0
DFT	21.584	6.279	10.844	5.071	90.0	90.0	90.0

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

1	2	3	4	5	6
46.1	36.0	28.6	0.0	0.0	0.0
36.0	44.6	30.0	0.0	0.0	0.0
28.6	30.0	52.2	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	6.7	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.848	3.136	16.18	8.815	90.0	90.0	90.0
DFT	24.919	3.45	15.246	8.528	90.0	90.0	90.0

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

1	2	3	4	5	6
56.5	40.5	46.7	0.0	0.0	0.0
40.5	58.8	45.0	0.0	0.0	0.0
46.7	45.0	58.3	0.0	0.0	0.0
0.0	0.0	0.0	-10.2	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	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.565	4.305	4.305	7.954	90.0	90.0	90.0
DFT	25.723	4.394	4.394	7.994	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	33.2	17.4	0.0	0.0	0.0
33.2	36.2	17.4	0.0	0.0	0.0
17.4	17.4	37.7	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	23.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.797	6.42	10.791	6.59	64.71	90.0	90.0
DFT	25.39	6.601	11.417	5.391	90.0	90.0	90.0

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

1	2	3	4	5	6
53.0	39.2	28.0	-1.0	0.0	0.0
39.2	61.3	29.5	1.2	0.0	0.0
28.0	29.5	47.3	1.8	0.0	0.0
-1.0	1.2	1.8	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.2
0.0	0.0	0.0	0.0	0.2	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.037	3.022	16.576	8.278	90.0	90.0	90.0
DFT	22.829	3.12	16.149	8.155	90.0	90.0	90.0

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

1	2	3	4	5	6
66.0	37.5	48.4	0.1	3.5	-0.5
37.5	75.6	29.6	-2.4	-0.8	-1.8
48.4	29.6	79.0	-3.6	-0.6	-0.8
0.1	-2.4	-3.6	-113932.2	0.0	-25461.6
3.5	-0.8	-0.6	0.0	-31437.9	-9742.2
-0.5	-1.8	-0.8	-25461.6	-9742.2	50926.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.017	7.614	8.57	4.035	90.0	90.0	81.15
DFT	25.769	7.802	7.802	4.233	90.0	90.0	90.0

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

1	2	3	4	5	6
46.7	33.1	35.8	0.0	0.0	-0.5
33.1	41.8	35.6	0.0	0.0	-1.5
35.8	35.6	44.1	0.0	0.0	2.2
0.0	0.0	0.0	10.1	2.2	0.0
0.0	0.0	0.0	2.2	7.6	0.0
-0.5	-1.5	2.2	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.558	5.985	5.985	8.725	90.0	90.0	120.0
DFT	22.544	5.926	5.926	8.896	90.0	90.0	120.0

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

1	2	3	4	5	6
54.1	40.5	38.9	0.0	0.0	0.0
40.5	54.1	38.9	0.0	0.0	0.0
38.9	38.9	71.0	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.896	5.538	5.538	8.436	90.0	90.0	120.0
DFT	24.722	5.588	5.588	8.227	90.0	90.0	120.0

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

1	2	3	4	5	6
58.5	44.2	34.5	0.0	0.0	-0.1
44.2	58.6	34.6	0.0	0.0	0.0
34.5	34.6	57.9	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
-0.1	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.912	7.457	7.457	7.457	90.0	90.0	90.0
DFT	25.562	7.423	7.423	7.423	90.0	90.0	90.0

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

1	2	3	4	5	6
27.9	40.3	40.3	0.0	0.0	0.0
40.3	27.9	40.3	0.0	0.0	0.0
40.3	40.3	27.9	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	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.771	5.301	5.301	6.108	90.0	90.0	120.0
DFT	24.644	5.218	5.218	6.27	90.0	90.0	120.0

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

1	2	3	4	5	6
61.9	51.6	36.4	0.0	0.0	0.0
51.6	61.9	36.4	0.0	0.0	0.0
36.4	36.4	78.0	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	0.0
0.0	0.0	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.754	4.688	4.688	4.688	90.0	90.0	90.0
DFT	25.319	4.661	4.661	4.661	90.0	90.0	90.0

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

1	2	3	4	5	6
53.7	45.0	45.0	0.0	0.0	0.0
45.0	53.7	45.0	0.0	0.0	0.0
45.0	45.0	53.7	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.618	3.213	3.213	11.622	90.0	90.0	124.85
DFT	23.367	3.262	3.262	10.146	90.0	90.0	120.0

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

1	2	3	4	5	6
74.8	58.2	22.0	0.0	0.0	-8.0
58.2	80.4	28.9	0.0	0.0	12.0
22.0	28.9	66.6	0.0	0.0	4.9
0.0	0.0	0.0	4.5	-3.5	0.0
0.0	0.0	0.0	-3.5	9.4	0.0
-8.0	12.0	4.9	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.011	4.135	4.135	9.83	90.0	90.0	90.0
DFT	21.426	4.315	4.315	9.207	90.0	90.0	90.0

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

1	2	3	4	5	6
44.4	39.3	50.2	0.0	0.0	0.0
39.3	44.4	50.2	0.0	0.0	0.0
50.2	50.2	119.8	0.0	0.0	0.0
0.0	0.0	0.0	-1.2	0.0	0.0
0.0	0.0	0.0	0.0	-1.2	0.0
0.0	0.0	0.0	0.0	0.0	38.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.914	7.681	7.681	4.223	90.0	90.0	90.0
DFT	24.982	7.729	7.729	4.182	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	52.4	39.4	0.0	0.0	0.0
52.4	59.6	39.4	0.0	0.0	0.0
39.4	39.4	44.3	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.774	7.097	10.037	6.141	90.0	90.0	135.0
DFT	26.871	6.382	6.382	9.141	90.0	90.0	120.0

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

1	2	3	4	5	6
52.3	38.9	36.9	0.0	0.0	0.0
38.9	52.3	36.9	0.0	0.0	0.0
36.9	36.9	59.8	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.673	6.494	3.943	8.52	82.43	89.06	109.02
DFT	22.112	5.395	5.395	7.896	90.0	90.0	120.0

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

1	2	3	4	5	6
86.3	48.7	47.2	0.6	-5.2	-4.0
48.7	82.1	47.8	2.5	0.5	15.3
47.2	47.8	74.3	-2.1	6.1	-0.1
0.6	2.5	-2.1	4.4	-2.3	2.2
-5.2	0.5	6.1	-2.3	8.8	3.2
-4.0	15.3	-0.1	2.2	3.2	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.201	7.187	7.187	7.187	90.0	90.0	90.0
DFT	23.413	7.209	7.209	7.209	90.0	90.0	90.0

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

1	2	3	4	5	6
46.9	58.4	58.4	0.0	0.0	0.0
58.4	46.9	58.4	0.0	0.0	0.0
58.4	58.4	46.9	0.0	0.0	0.0
0.0	0.0	0.0	-3.6	0.0	0.0
0.0	0.0	0.0	0.0	-3.6	0.0
0.0	0.0	0.0	0.0	0.0	-3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.437	5.556	7.857	11.112	90.0	90.0	135.0
DFT	21.708	6.374	6.374	9.872	90.0	90.0	120.0

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

1	2	3	4	5	6
141.3	-9.7	-9.7	0.0	0.0	0.0
-9.7	141.3	-9.7	0.0	0.0	0.0
-9.7	-9.7	141.3	0.0	0.0	0.0
0.0	0.0	0.0	19.3	0.0	0.0
0.0	0.0	0.0	0.0	19.3	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.804	4.465	4.465	17.496	90.0	90.0	90.0
DFT	21.443	4.48	4.48	17.095	90.0	90.0	90.0

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

1	2	3	4	5	6
47.2	41.6	46.7	0.0	1626.5	0.0
41.6	47.2	46.7	0.0	14043.8	0.0
46.7	46.7	54.9	0.0	15695.6	0.0
0.0	0.0	0.0	20.6	0.0	9.3
1626.5	14043.8	15695.6	0.0	-9597.0	0.0
0.0	0.0	0.0	9.3	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.187	3.26	3.26	4.365	90.0	90.0	90.0
DFT	23.229	3.38	3.38	4.067	90.0	90.0	90.0

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

1	2	3	4	5	6
40.3	39.3	30.2	0.0	0.0	0.0
39.3	40.3	30.2	0.0	0.0	0.0
30.2	30.2	31.9	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	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.779	7.037	7.037	7.037	90.0	90.0	90.0
DFT	21.384	6.994	6.994	6.994	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	59.1	59.1	0.0	0.0	0.0
59.1	39.5	59.1	0.0	0.0	0.0
59.1	59.1	39.5	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	4.0