gtinv-436 (Li-Si-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	Li
0.2	-0.217	icsd-107998-01-[MoNi4]
0.3333	-0.2125	icsd-16504-10-[CrSi2]
0.5	-0.1632	icsd-42428-01-[Fe3Pt]
0.5	-0.1632	icsd-108707-01-[HgMn]
0.5	-0.1632	icsd-633467-01-[FeSe(tP2)]
0.5	-0.1632	icsd-59508-01-[AuCu]
0.5	-0.1632	icsd-106325-01-[BiIn]
1.0	0.0	Si

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]	-3.85202	-3.84839
icsd-97006-10-[InMg2]	-3.8057	-3.80442
icsd-167735-10-[Ru2B3]	-3.76014	-3.76033
icsd-105521-10-[Al5W]	-3.74652	-3.74703
icsd-42773-10-[IrGe4]	-3.74309	-3.75718
icsd-648748-10-[Pd4Se]	-3.7377	-3.73807
icsd-107998-10-[MoNi4]	-3.70203	-3.70193
icsd-150584-10-[Fe13Ge3]	-3.64878	-3.64608
icsd-181127-10-[Auricupride-AuCu3]	-3.64572	-3.64527
icsd-99787-10-[Fe3Pt]	-3.64572	-3.64527
icsd-648572-01-[CuInPt2]	-3.64572	-3.64527
icsd-609153-01-[AlPt3]	-3.64571	-3.64498
icsd-69199-01-[U3Si]	-3.64571	-3.64498
icsd-635642-01-[Hg5Mn2]	-3.64428	-3.65095
icsd-649037-01-[Ni3Ti]	-3.64391	-3.6448
icsd-643301-01-[Au3Cd]	-3.63839	-3.63837
icsd-416747-01-[Al3Zr]	-3.63838	-3.63836
icsd-640726-10-[CuSmP2]	-3.63838	-3.63836
icsd-260285-01-[UCl3]	-3.63635	-3.63625
icsd-104506-01-[Ni3Sn]	-3.63628	-3.63605
icsd-420250-01-[LiPd2Tl]	-3.63027	-3.62897
icsd-105191-01-[Al3Ti]	-3.63027	-3.62897
icsd-424636-10-[MnGa4]	-3.56884	-3.56899
icsd-108762-10-[Hg4Pt]	-3.56884	-3.56899
icsd-639148-10-[NiHg4]	-3.56884	-3.56899
icsd-5258-01-[FeSi2]	-3.56745	-3.56726
icsd-246555-10-[Co2Nd]	-3.55598	-3.55556
icsd-625334-01-[Laves(2H)-MgZn2]	-3.55453	-3.5528
icsd-155842-10-[Co5Fe11]	-3.52801	-3.52995
icsd-188260-10-[Heusler-AlCu2Mn]	-3.50909	-3.50977
icsd-189695-01-[CuHg2Ti]	-3.50909	-3.50976
icsd-610464-10-[PbClF/Cu2Sb]	-3.50043	-3.50033
icsd-239-10-[Cu3Se2]	-3.49409	-3.49309
icsd-16504-01-[CrSi2]	-3.44502	-3.44447
icsd-59586-01-[Pd5Th3]	-3.42578	-3.42625
icsd-611176-01-[Fe2P]	-3.42093	-3.42038
icsd-58471-01-[CuZr2]	-3.42039	-3.42065
icsd-652553-10-[AlCr2-MoSi2]	-3.42033	-3.42058
icsd-58607-10-[Au2Ti]	-3.42032	-3.42056
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.41183	-3.41051
icsd-409859-10-[La2Sb]	-3.41002	-3.41033
icsd-655706-10-[Cu2Te(HT)]	-3.40414	-3.40389
icsd-69557-10-[CdI2(hP9)]	-3.38539	-3.38596
icsd-105726-01-[Pd5Ti3]	-3.37828	-3.37904
icsd-103995-01-[Ga3Ti2]	-3.37747	-3.37671
icsd-629380-10-[Al3Os2]	-3.35431	-3.35405
icsd-635208-10-[CoGa3]	-3.351	-3.35047
icsd-161133-10-[Fe2Si(HT)]	-3.30247	-3.30296
icsd-105948-01-[InNi2]	-3.30247	-3.30296
icsd-638227-10-[Fluorite-CaF2]	-3.2986	-3.29879
icsd-169457-10-[ZrH2]	-3.29858	-3.29868
icsd-248490-10-[Pt2Si]	-3.29856	-3.29874
icsd-659829-01-[Al2Li3]	-3.29855	-3.30004
icsd-106786-10-[Hg2Pt]	-3.29129	-3.29091
icsd-30446-01-[Fe2B]	-3.27279	-3.27352
icsd-108707-01-[HgMn]	-3.24244	-3.24262
icsd-59508-01-[AuCu]	-3.24244	-3.24262
icsd-633467-01-[FeSe(tP2)]	-3.24244	-3.24262
icsd-106325-01-[BiIn]	-3.24243	-3.2427
icsd-42428-01-[Fe3Pt]	-3.24243	-3.24311
icsd-639879-10-[In5In4]	-3.21261	-3.21321
icsd-185626-10-[Al3Ni2]	-3.21072	-3.21109
icsd-102712-01-[CoU]	-3.19831	-3.20106
icsd-73839-10-[Ni3S2]	-3.17575	-3.17611
icsd-629406-10-[Cu4Ti3]	-3.16609	-3.16658
icsd-105636-01-[PbU]	-3.14162	-3.14194
icsd-611457-01-[NbAs]	-3.14162	-3.14194
icsd-16606-01-[Nb3Te4]	-3.0964	-3.0966
icsd-659856-01-[LiPt]	-3.09406	-3.09356
icsd-644708-01-[WC]	-3.09406	-3.09356
icsd-618295-01-[MoC1-x]	-3.09159	-3.09156
icsd-168897-01-[LaI]	-3.08484	-3.0838
icsd-626692-01-[Nickeline-NiAs]	-3.08484	-3.0838
icsd-639227-10-[Si2U3]	-3.08435	-3.08425
icsd-618702-01-[ScTe]	-3.08075	-3.08049
icsd-611618-01-[TiAs]	-3.08065	-3.08048
icsd-52294-01-[GeTe(supercell)]	-3.07601	-3.07594
icsd-659806-01-[GeTe(subcell)]	-3.076	-3.07594
icsd-639037-01-[HgIn]	-3.076	-3.07594
icsd-650527-01-[CsCl]	-3.07443	-3.0753
icsd-262070-01-[AlLi(hP8)]	-3.07112	-3.07149
icsd-100654-01-[BiSe]	-3.04234	-3.04285
icsd-240119-01-[AlLi]	-3.00644	-3.00623
icsd-103775-01-[NaTl]	-3.00643	-3.00606
icsd-635060-01-[Fersilicite-FeSi]	-2.99662	-2.99676
icsd-55492-01-[BaPt]	-2.98386	-2.9829
icsd-103995-10-[Ga3Ti2]	-2.94795	-2.9478
icsd-639879-01-[In5In4]	-2.93941	-2.9387
icsd-639227-01-[Si2U3]	-2.92838	-2.9281
icsd-16606-10-[Nb3Te4]	-2.92576	-2.92728
icsd-659829-10-[Al2Li3]	-2.87563	-2.87554
icsd-59586-10-[Pd5Th3]	-2.87412	-2.87579
icsd-629406-01-[Cu4Ti3]	-2.87288	-2.87307
icsd-629380-01-[Al3Os2]	-2.86898	-2.86866
icsd-185626-01-[Al3Ni2]	-2.8516	-2.85006
icsd-105726-10-[Pd5Ti3]	-2.81975	-2.82095
icsd-239-01-[Cu3Se2]	-2.80152	-2.80143
icsd-161109-01-[CoSn]	-2.77639	-2.77636
icsd-611176-10-[Fe2P]	-2.76943	-2.77378
icsd-30446-10-[Fe2B]	-2.74481	-2.74512
icsd-58471-10-[CuZr2]	-2.74151	-2.74141
icsd-652553-01-[AlCr2-MoSi2]	-2.74151	-2.74141
icsd-58607-01-[Au2Ti]	-2.74151	-2.74141
icsd-5258-10-[FeSi2]	-2.71796	-2.71871
icsd-106786-01-[Hg2Pt]	-2.69545	-2.69682
icsd-155842-01-[Co5Fe11]	-2.66119	-2.66076
icsd-73839-01-[Ni3S2]	-2.65716	-2.65805
icsd-161133-01-[Fe2Si(HT)]	-2.6561	-2.65634
icsd-105948-10-[InNi2]	-2.6561	-2.65634
icsd-16504-10-[CrSi2]	-2.65152	-2.65131
icsd-635642-10-[Hg5Mn2]	-2.62635	-2.62394
icsd-610464-01-[PbClF/Cu2Sb]	-2.61899	-2.61875
icsd-655706-01-[Cu2Te(HT)]	-2.59819	-2.59848
icsd-69557-01-[CdI2(hP9)]	-2.58299	-2.58327
icsd-409859-01-[La2Sb]	-2.56801	-2.56786
icsd-188260-01-[Heusler-AlCu2Mn]	-2.55573	-2.55592
icsd-189695-10-[CuHg2Ti]	-2.55573	-2.55592
icsd-105191-10-[Al3Ti]	-2.5557	-2.55588
icsd-420250-10-[LiPd2Tl]	-2.55568	-2.55586
icsd-640726-01-[CuSmP2]	-2.5478	-2.5491
icsd-643301-10-[Au3Cd]	-2.5476	-2.54912
icsd-416747-10-[Al3Zr]	-2.54756	-2.5491
icsd-42472-01-[CoO]	-2.54305	-2.54209
icsd-181788-01-[NaCl]	-2.54304	-2.5424
icsd-635208-01-[CoGa3]	-2.51282	-2.51644
icsd-260285-10-[UCl3]	-2.48585	-2.48595
icsd-104506-10-[Ni3Sn]	-2.48585	-2.486
icsd-625334-10-[Laves(2H)-MgZn2]	-2.47675	-2.4764
icsd-649037-10-[Ni3Ti]	-2.46811	-2.46176
icsd-246555-01-[Co2Nd]	-2.43382	-2.43396
icsd-99787-01-[Fe3Pt]	-2.41994	-2.42004
icsd-69199-10-[U3Si]	-2.41993	-2.41983
icsd-181127-01-[Auricupride-AuCu3]	-2.41992	-2.42002
icsd-648572-10-[CuInPt2]	-2.41991	-2.42002
icsd-609153-10-[AlPt3]	-2.41991	-2.4198
icsd-107998-01-[MoNi4]	-2.41267	-2.41178
icsd-169457-01-[ZrH2]	-2.38511	-2.38533
icsd-248490-01-[Pt2Si]	-2.38509	-2.38534
icsd-638227-01-[Fluorite-CaF2]	-2.38509	-2.38533
icsd-648748-01-[Pd4Se]	-2.36706	-2.36693
icsd-42773-01-[IrGe4]	-2.36315	-2.37022
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.34683	-2.34741
icsd-150584-01-[Fe13Ge3]	-2.33557	-2.33826
icsd-424636-01-[MnGa4]	-2.29778	-2.29719
icsd-108762-01-[Hg4Pt]	-2.29778	-2.29719
icsd-639148-01-[NiHg4]	-2.29778	-2.29719
icsd-105521-01-[Al5W]	-2.23325	-2.2333
icsd-167735-01-[Ru2B3]	-2.20992	-2.20983
icsd-97006-01-[InMg2]	-1.98155	-1.98118
icsd-58745-10-[Fe6Ge6Mg]	-1.73265	-1.73599

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.935	6.205	6.205	6.205	90.0	90.0	90.0
DFT	14.852	6.194	6.194	6.194	90.0	90.0	90.0

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

1	2	3	4	5	6
112.5	30.6	30.6	0.0	0.0	0.0
30.6	112.5	30.6	0.0	0.0	0.0
30.6	30.6	112.5	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	34.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.765	4.388	4.388	5.313	90.0	90.0	120.0
DFT	14.86	4.394	4.394	5.332	90.0	90.0	120.0

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

1	2	3	4	5	6
90.3	18.2	-8.9	0.0	0.0	0.0
18.2	90.3	-8.9	0.0	0.0	0.0
-8.9	-8.9	95.0	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	9.2	0.0
0.0	0.0	0.0	0.0	0.0	36.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.287	2.769	2.769	4.304	90.0	90.0	120.0
DFT	14.296	2.771	2.771	4.3	90.0	90.0	120.0

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

1	2	3	4	5	6
87.1	65.6	22.3	0.0	0.0	0.0
65.6	87.1	22.3	0.0	0.0	0.0
22.3	22.3	193.6	0.0	0.0	0.0
0.0	0.0	0.0	35.9	0.0	0.0
0.0	0.0	0.0	0.0	35.9	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.579	6.04	6.04	4.271	90.0	90.0	90.0
DFT	15.38	5.993	5.993	4.282	90.0	90.0	90.0

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

1	2	3	4	5	6
66.9	25.3	32.3	0.0	0.0	-22.1
25.3	66.9	32.3	0.0	0.0	22.1
32.3	32.3	102.8	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
-22.1	22.1	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.083	3.801	3.801	7.796	90.0	90.0	90.0
DFT	14.127	3.775	3.775	7.932	90.0	90.0	90.0

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

1	2	3	4	5	6
112.9	60.1	60.8	0.0	0.0	0.0
60.1	112.9	60.8	0.0	0.0	0.0
60.8	60.8	120.2	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	41.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.915	3.03	3.03	3.03	90.0	90.0	90.0
DFT	13.871	3.027	3.027	3.027	90.0	90.0	90.0

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

1	2	3	4	5	6
8.5	38.1	38.1	0.0	0.0	0.0
38.1	8.5	38.1	0.0	0.0	0.0
38.1	38.1	8.5	0.0	0.0	0.0
0.0	0.0	0.0	48.4	0.0	0.0
0.0	0.0	0.0	0.0	48.4	0.0
0.0	0.0	0.0	0.0	0.0	48.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.341	3.944	3.944	3.944	90.0	90.0	90.0
DFT	15.396	3.949	3.949	3.949	90.0	90.0	90.0

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

1	2	3	4	5	6
9.6	35.3	35.3	0.0	0.0	0.0
35.3	9.6	35.3	0.0	0.0	0.0
35.3	35.3	9.6	0.0	0.0	0.0
0.0	0.0	0.0	25.1	0.0	0.0
0.0	0.0	0.0	0.0	25.1	0.0
0.0	0.0	0.0	0.0	0.0	25.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.167	3.338	3.338	8.167	90.0	90.0	90.0
DFT	15.129	3.337	3.337	8.151	90.0	90.0	90.0

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

1	2	3	4	5	6
24.5	58.0	28.0	0.0	0.0	0.0
58.0	24.5	28.0	0.0	0.0	0.0
28.0	28.0	111.3	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	41.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.126	3.815	3.815	15.526	90.0	90.0	90.0
DFT	14.179	3.804	3.804	15.676	90.0	90.0	90.0

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

1	2	3	4	5	6
86.8	74.1	66.4	0.0	0.0	0.0
74.1	86.8	66.4	0.0	0.0	0.0
66.4	66.4	109.5	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	32.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.442	4.87	4.87	4.87	90.0	90.0	90.0
DFT	14.583	4.886	4.886	4.886	90.0	90.0	90.0

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

1	2	3	4	5	6
-39.2	97.7	97.7	0.0	0.0	0.0
97.7	-39.2	97.7	0.0	0.0	0.0
97.7	97.7	-39.2	0.0	0.0	0.0
0.0	0.0	0.0	-759453.7	0.0	0.0
0.0	0.0	0.0	0.0	-759453.7	0.0
0.0	0.0	0.0	0.0	0.0	-759453.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.652	7.324	7.324	2.918	90.0	90.0	90.0
DFT	15.726	7.333	7.333	2.924	90.0	90.0	90.0

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

1	2	3	4	5	6
84.7	75.2	51.3	0.0	0.0	0.0
75.2	84.7	51.3	0.0	0.0	0.0
51.3	51.3	115.9	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	48.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.145	5.593	5.593	4.472	90.0	90.0	120.0
DFT	15.21	5.606	5.606	4.471	90.0	90.0	120.0

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

1	2	3	4	5	6
31.7	18.0	7.8	0.0	0.0	0.0
18.0	31.7	7.8	0.0	0.0	0.0
7.8	7.8	89.3	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.897	2.622	14.257	7.187	86.55	90.0	90.0
DFT	15.169	2.853	13.826	6.921	90.0	90.0	90.0

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

1	2	3	4	5	6
155.2	25.0	60.8	1.6	0.0	0.0
25.0	99.4	82.7	-7.3	0.0	0.0
60.8	82.7	146.5	31.6	0.0	0.0
1.6	-7.3	31.6	25.6	0.0	0.0
0.0	0.0	0.0	0.0	41.5	0.8
0.0	0.0	0.0	0.0	0.8	43.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.221	3.85	3.85	6.565	90.0	90.0	90.0
DFT	17.749	4.195	4.195	6.051	90.0	90.0	90.0

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

1	2	3	4	5	6
75.4	52.8	43.1	0.0	0.0	0.0
52.8	75.4	43.1	0.0	0.0	0.0
43.1	43.1	90.3	0.0	0.0	0.0
0.0	0.0	0.0	18.9	0.0	0.0
0.0	0.0	0.0	0.0	18.9	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.566	5.426	5.426	4.57	90.0	90.0	120.0
DFT	14.525	5.391	5.391	4.617	90.0	90.0	120.0

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

1	2	3	4	5	6
82.8	63.5	45.0	0.0	0.0	0.0
63.5	82.8	45.0	0.0	0.0	0.0
45.0	45.0	94.8	0.0	0.0	0.0
0.0	0.0	0.0	18.0	0.0	0.0
0.0	0.0	0.0	0.0	18.0	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.298	5.438	5.438	8.933	90.0	90.0	120.0
DFT	14.498	5.45	5.45	9.018	90.0	90.0	120.0

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

1	2	3	4	5	6
103.7	64.8	38.9	0.0	0.0	0.0
64.8	103.7	38.9	0.0	0.0	0.0
38.9	38.9	80.0	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.146	6.144	6.144	3.748	90.0	90.0	90.0
DFT	14.152	6.161	6.161	3.729	90.0	90.0	90.0

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

1	2	3	4	5	6
58.8	16.5	47.5	0.0	0.0	-1.1
16.5	58.8	47.5	0.0	0.0	1.1
47.5	47.5	75.5	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
-1.1	1.1	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.436	4.924	4.924	8.821	90.0	90.0	120.0
DFT	14.837	4.927	4.927	8.468	90.0	90.0	120.0

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

1	2	3	4	5	6
50.8	45.8	38.7	0.0	0.0	0.0
45.8	50.8	38.7	0.0	0.0	0.0
38.7	38.7	173.2	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.497	4.665	4.665	6.924	90.0	90.0	120.0
DFT	14.388	4.66	4.66	6.884	90.0	90.0	120.0

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

1	2	3	4	5	6
97.5	66.8	50.9	0.0	0.0	0.0
66.8	97.5	50.9	0.0	0.0	0.0
50.9	50.9	128.6	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.516	6.147	6.147	6.147	90.0	90.0	90.0
DFT	14.439	6.136	6.136	6.136	90.0	90.0	90.0

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

1	2	3	4	5	6
18.3	101.1	101.1	0.0	0.0	0.0
101.1	18.3	101.1	0.0	0.0	0.0
101.1	101.1	18.3	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
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.502	5.391	3.658	5.337	90.0	90.0	109.83
DFT	14.524	4.38	4.38	5.244	90.0	90.0	120.0

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

1	2	3	4	5	6
81.8	56.9	60.1	0.0	0.0	-7.8
56.9	104.1	53.0	0.0	0.0	-1.5
60.1	53.0	109.4	0.0	0.0	3.0
0.0	0.0	0.0	22.7	-12.4	0.0
0.0	0.0	0.0	-12.4	-7.2	0.0
-7.8	-1.5	3.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.237	3.847	3.847	3.847	90.0	90.0	90.0
DFT	14.214	3.845	3.845	3.845	90.0	90.0	90.0

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

1	2	3	4	5	6
93.5	72.4	72.4	0.0	0.0	0.0
72.4	93.5	72.4	0.0	0.0	0.0
72.4	72.4	93.5	0.0	0.0	0.0
0.0	0.0	0.0	20.8	0.0	0.0
0.0	0.0	0.0	0.0	20.8	0.0
0.0	0.0	0.0	0.0	0.0	20.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.304	2.763	2.763	8.656	90.0	90.0	120.0
DFT	14.366	2.769	2.769	8.654	90.0	90.0	120.0

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

1	2	3	4	5	6
86.6	69.1	10.5	0.0	0.0	0.0
69.1	86.6	10.5	0.0	0.0	0.0
10.5	10.5	185.9	0.0	0.0	0.0
0.0	0.0	0.0	28.2	0.0	0.0
0.0	0.0	0.0	0.0	28.2	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.573	4.352	4.352	6.155	90.0	90.0	90.0
DFT	14.526	4.34	4.34	6.169	90.0	90.0	90.0

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

1	2	3	4	5	6
82.9	-21.1	20.5	0.0	0.0	0.0
-21.1	82.9	20.5	0.0	0.0	0.0
20.5	20.5	41.3	0.0	0.0	0.0
0.0	0.0	0.0	52.0	0.0	0.0
0.0	0.0	0.0	0.0	52.0	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.623	6.192	6.192	3.814	90.0	90.0	90.0
DFT	14.671	6.218	6.218	3.795	90.0	90.0	90.0

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

1	2	3	4	5	6
-127810.9	-56950.7	-110091.5	110137.9	0.0	-105879.8
-56950.7	-345873.6	-225921.9	110137.9	0.0	-112325.1
-110091.5	-225921.9	-454125.9	227147.5	0.0	-227147.5
110137.9	110137.9	227147.5	28.5	0.0	0.0
0.0	0.0	0.0	0.0	29.3	0.0
-105879.8	-112325.1	-227147.5	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.393	5.193	5.193	7.908	90.0	90.0	120.0
DFT	15.377	5.06	5.06	8.322	90.0	90.0	120.0

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

1	2	3	4	5	6
127.1	70.4	67.9	0.0	0.0	0.0
70.4	127.1	67.9	0.0	0.0	0.0
67.9	67.9	117.7	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	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.729	4.772	4.772	7.925	63.01	116.99	120.49
DFT	14.877	4.664	4.664	7.107	90.0	90.0	120.0

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

1	2	3	4	5	6
65.1	11.6	17.5	0.0	0.0	2.8
11.6	69.9	15.5	0.0	0.0	1.2
17.5	15.5	90.5	0.0	0.0	-1.7
0.0	0.0	0.0	9.1	-8.4	1.3
0.0	0.0	0.0	-8.4	19.0	-2.9
2.8	1.2	-1.7	1.3	-2.9	27.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.991	6.213	6.213	6.213	90.0	90.0	90.0
DFT	15.172	6.238	6.238	6.238	90.0	90.0	90.0

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

1	2	3	4	5	6
-30.9	53.2	53.2	0.0	0.0	0.0
53.2	-30.9	53.2	0.0	0.0	0.0
53.2	53.2	-30.9	0.0	0.0	0.0
0.0	0.0	0.0	-1028.0	0.0	0.0
0.0	0.0	0.0	0.0	-1027.2	0.0
0.0	0.0	0.0	0.0	0.0	-1027.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.562	5.649	5.649	9.008	90.0	90.0	120.0
DFT	15.218	5.593	5.593	8.988	90.0	90.0	120.0

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

1	2	3	4	5	6
42.5	32.2	25.3	0.0	0.0	0.0
32.2	42.5	25.3	0.0	0.0	0.0
25.3	25.3	103.5	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.305	4.447	4.447	11.573	90.0	90.0	90.0
DFT	14.483	4.509	4.509	11.396	90.0	90.0	90.0

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

1	2	3	4	5	6
115.3	-11.0	27.1	0.0	0.0	0.0
-11.0	115.3	27.1	0.0	0.0	0.0
27.1	27.1	119.3	0.0	0.0	0.0
0.0	0.0	0.0	41.3	0.0	0.0
0.0	0.0	0.0	0.0	41.3	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.885	2.595	2.595	4.123	90.0	90.0	90.0
DFT	13.856	2.591	2.591	4.126	90.0	90.0	90.0

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

1	2	3	4	5	6
165.7	22.8	24.7	0.0	0.0	0.0
22.8	165.7	24.7	0.0	0.0	0.0
24.7	24.7	161.6	0.0	0.0	0.0
0.0	0.0	0.0	37.0	0.0	0.0
0.0	0.0	0.0	0.0	37.0	0.0
0.0	0.0	0.0	0.0	0.0	59.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.573	6.155	6.155	6.155	90.0	90.0	90.0
DFT	14.549	6.152	6.152	6.152	90.0	90.0	90.0

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

1	2	3	4	5	6
41.3	20.5	20.5	0.0	0.0	0.0
20.5	41.3	20.5	0.0	0.0	0.0
20.5	20.5	41.3	0.0	0.0	0.0
0.0	0.0	0.0	52.0	0.0	0.0
0.0	0.0	0.0	0.0	52.0	0.0
0.0	0.0	0.0	0.0	0.0	52.0

Excluded structures (failed due to an error)

• Fe2P(C22)(x=0.33)