gtinv-820 (Li-Cu-2022-06-17)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Li
0.6667	-0.0681	icsd-246555-10-[Co2Nd]
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]	-3.27072	-3.2692
icsd-97006-10-[InMg2]	-3.25733	-3.25806
icsd-105521-10-[Al5W]	-3.20248	-3.20292
icsd-107998-10-[MoNi4]	-3.1443	-3.1442
icsd-150584-10-[Fe13Ge3]	-3.13865	-3.1372
icsd-105191-01-[Al3Ti]	-3.05723	-3.05585
icsd-420250-01-[LiPd2Tl]	-3.05553	-3.05544
icsd-640726-10-[CuSmP2]	-3.05461	-3.05455
icsd-416747-01-[Al3Zr]	-3.05455	-3.05433
icsd-643301-01-[Au3Cd]	-3.05359	-3.05383
icsd-99787-10-[Fe3Pt]	-3.05172	-3.05167
icsd-609153-01-[AlPt3]	-3.05144	-3.05151
icsd-181127-10-[Auricupride-AuCu3]	-3.05084	-3.05081
icsd-648572-01-[CuInPt2]	-3.05077	-3.05078
icsd-69199-01-[U3Si]	-3.05075	-3.05082
icsd-649037-01-[Ni3Ti]	-3.04918	-3.04979
icsd-104506-01-[Ni3Sn]	-3.04541	-3.04553
icsd-260285-01-[UCl3]	-3.04493	-3.04502
icsd-188260-10-[Heusler-AlCu2Mn]	-3.0347	-3.03287
icsd-189695-01-[CuHg2Ti]	-3.03431	-3.03252
icsd-42773-10-[IrGe4]	-3.03321	-3.02962
icsd-648748-10-[Pd4Se]	-2.93468	-2.93442
icsd-155842-10-[Co5Fe11]	-2.93331	-2.93235
icsd-246555-10-[Co2Nd]	-2.92564	-2.92518
icsd-625334-01-[Laves(2H)-MgZn2]	-2.91419	-2.91408
icsd-652553-10-[AlCr2-MoSi2]	-2.87403	-2.87396
icsd-58471-01-[CuZr2]	-2.874	-2.87393
icsd-58607-10-[Au2Ti]	-2.874	-2.87391
icsd-611176-01-[Fe2P]	-2.8681	-2.869
icsd-69557-10-[CdI2(hP9)]	-2.86653	-2.86636
icsd-16504-01-[CrSi2]	-2.85285	-2.85322
icsd-105948-01-[InNi2]	-2.84993	-2.85005
icsd-161133-10-[Fe2Si(HT)]	-2.84985	-2.84996
icsd-105726-01-[Pd5Ti3]	-2.7962	-2.79614
icsd-635642-01-[Hg5Mn2]	-2.79432	-2.79282
icsd-610464-10-[PbClF/Cu2Sb]	-2.7817	-2.78164
icsd-409859-10-[La2Sb]	-2.77681	-2.77672
icsd-659829-01-[Al2Li3]	-2.77537	-2.77619
icsd-167735-10-[Ru2B3]	-2.76618	-2.76558
icsd-103995-01-[Ga3Ti2]	-2.76395	-2.7642
icsd-629380-10-[Al3Os2]	-2.75007	-2.74985
icsd-655706-10-[Cu2Te(HT)]	-2.72714	-2.72614
icsd-5258-01-[FeSi2]	-2.71804	-2.7176
icsd-59586-01-[Pd5Th3]	-2.71653	-2.71665
icsd-635208-10-[CoGa3]	-2.70447	-2.705
icsd-30446-01-[Fe2B]	-2.69532	-2.69525
icsd-629406-10-[Cu4Ti3]	-2.68695	-2.68777
icsd-106786-10-[Hg2Pt]	-2.66876	-2.66835
icsd-169457-10-[ZrH2]	-2.66664	-2.66592
icsd-639879-10-[In5In4]	-2.65275	-2.65206
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.61688	-2.61669
icsd-239-10-[Cu3Se2]	-2.61109	-2.61095
icsd-639227-10-[Si2U3]	-2.60628	-2.60626
icsd-240119-01-[AlLi]	-2.5921	-2.59206
icsd-103775-01-[NaTl]	-2.59183	-2.59178
icsd-611457-01-[NbAs]	-2.58921	-2.58952
icsd-105636-01-[PbU]	-2.58919	-2.58951
icsd-106325-01-[BiIn]	-2.56419	-2.56399
icsd-59508-01-[AuCu]	-2.56392	-2.56353
icsd-633467-01-[FeSe(tP2)]	-2.56391	-2.56354
icsd-108707-01-[HgMn]	-2.56389	-2.56394
icsd-42428-01-[Fe3Pt]	-2.56384	-2.56386
icsd-639148-10-[NiHg4]	-2.55967	-2.55973
icsd-108762-10-[Hg4Pt]	-2.55967	-2.55973
icsd-424636-10-[MnGa4]	-2.55967	-2.55973
icsd-52294-01-[GeTe(supercell)]	-2.55772	-2.55754
icsd-639037-01-[HgIn]	-2.55772	-2.55754
icsd-659806-01-[GeTe(subcell)]	-2.55771	-2.55753
icsd-659856-01-[LiPt]	-2.55721	-2.5566
icsd-644708-01-[WC]	-2.55718	-2.55655
icsd-611618-01-[TiAs]	-2.55695	-2.55665
icsd-618702-01-[ScTe]	-2.55691	-2.5566
icsd-168897-01-[LaI]	-2.5557	-2.5553
icsd-626692-01-[Nickeline-NiAs]	-2.55569	-2.5553
icsd-100654-01-[BiSe]	-2.54621	-2.54686
icsd-102712-01-[CoU]	-2.53896	-2.53875
icsd-618295-01-[MoC1-x]	-2.53757	-2.53816
icsd-650527-01-[CsCl]	-2.53303	-2.5322
icsd-262070-01-[AlLi(hP8)]	-2.5063	-2.50613
icsd-73839-10-[Ni3S2]	-2.50411	-2.50179
icsd-635060-01-[Fersilicite-FeSi]	-2.4979	-2.4978
icsd-16606-01-[Nb3Te4]	-2.49688	-2.49994
icsd-185626-10-[Al3Ni2]	-2.4831	-2.48209
icsd-639879-01-[In5In4]	-2.47651	-2.47627
icsd-638227-10-[Fluorite-CaF2]	-2.47355	-2.47315
icsd-248490-10-[Pt2Si]	-2.47283	-2.47254
icsd-16606-10-[Nb3Te4]	-2.43642	-2.43746
icsd-629406-01-[Cu4Ti3]	-2.41841	-2.41728
icsd-659829-10-[Al2Li3]	-2.39438	-2.38877
icsd-55492-01-[BaPt]	-2.37483	-2.37433
icsd-103995-10-[Ga3Ti2]	-2.36895	-2.36873
icsd-629380-01-[Al3Os2]	-2.35246	-2.35313
icsd-639227-01-[Si2U3]	-2.34106	-2.33939
icsd-59586-10-[Pd5Th3]	-2.32492	-2.32515
icsd-105726-10-[Pd5Ti3]	-2.30697	-2.30639
icsd-185626-01-[Al3Ni2]	-2.3047	-2.30435
icsd-30446-10-[Fe2B]	-2.26261	-2.26258
icsd-652553-01-[AlCr2-MoSi2]	-2.24044	-2.24061
icsd-58471-10-[CuZr2]	-2.24012	-2.2404
icsd-58607-01-[Au2Ti]	-2.24009	-2.24043
icsd-611176-10-[Fe2P]	-2.23981	-2.23913
icsd-42472-01-[CoO]	-2.22576	-2.225
icsd-181788-01-[NaCl]	-2.22568	-2.22491
icsd-239-01-[Cu3Se2]	-2.22536	-2.22484
icsd-5258-10-[FeSi2]	-2.21088	-2.2109
icsd-69557-01-[CdI2(hP9)]	-2.20857	-2.2086
icsd-16504-10-[CrSi2]	-2.20781	-2.2077
icsd-105948-10-[InNi2]	-2.19451	-2.19479
icsd-161133-01-[Fe2Si(HT)]	-2.19422	-2.19455
icsd-155842-01-[Co5Fe11]	-2.1714	-2.17028
icsd-635642-10-[Hg5Mn2]	-2.15422	-2.15222
icsd-106786-01-[Hg2Pt]	-2.15056	-2.15251
icsd-655706-01-[Cu2Te(HT)]	-2.14974	-2.14998
icsd-610464-01-[PbClF/Cu2Sb]	-2.1454	-2.14752
icsd-409859-01-[La2Sb]	-2.14402	-2.14394
icsd-161109-01-[CoSn]	-2.1185	-2.1186
icsd-73839-01-[Ni3S2]	-2.08862	-2.08943
icsd-625334-10-[Laves(2H)-MgZn2]	-2.07675	-2.07666
icsd-189695-10-[CuHg2Ti]	-2.07554	-2.07266
icsd-188260-01-[Heusler-AlCu2Mn]	-2.07554	-2.07266
icsd-260285-10-[UCl3]	-2.07134	-2.06892
icsd-104506-10-[Ni3Sn]	-2.07095	-2.06855
icsd-420250-10-[LiPd2Tl]	-2.07037	-2.07159
icsd-105191-10-[Al3Ti]	-2.07034	-2.07156
icsd-649037-10-[Ni3Ti]	-2.06471	-2.06305
icsd-643301-10-[Au3Cd]	-2.06365	-2.06472
icsd-416747-10-[Al3Zr]	-2.06363	-2.06471
icsd-640726-01-[CuSmP2]	-2.06355	-2.06465
icsd-181127-01-[Auricupride-AuCu3]	-2.05725	-2.05713
icsd-99787-01-[Fe3Pt]	-2.05724	-2.05712
icsd-648572-10-[CuInPt2]	-2.05722	-2.05711
icsd-609153-10-[AlPt3]	-2.05716	-2.0571
icsd-69199-10-[U3Si]	-2.05652	-2.05656
icsd-248490-01-[Pt2Si]	-2.04872	-2.0488
icsd-169457-01-[ZrH2]	-2.04857	-2.04868
icsd-638227-01-[Fluorite-CaF2]	-2.04848	-2.04861
icsd-635208-01-[CoGa3]	-2.03981	-2.03544
icsd-246555-01-[Co2Nd]	-2.0367	-2.03665
icsd-107998-01-[MoNi4]	-1.97893	-1.97849
icsd-648748-01-[Pd4Se]	-1.95559	-1.95484
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.95068	-1.95093
icsd-150584-01-[Fe13Ge3]	-1.94893	-1.9469
icsd-167735-01-[Ru2B3]	-1.94881	-1.94961
icsd-42773-01-[IrGe4]	-1.92453	-1.92836
icsd-105521-01-[Al5W]	-1.90344	-1.9035
icsd-424636-01-[MnGa4]	-1.85212	-1.85205
icsd-108762-01-[Hg4Pt]	-1.85212	-1.85205
icsd-639148-01-[NiHg4]	-1.85212	-1.85205
icsd-97006-01-[InMg2]	-1.80113	-1.80172
icsd-58745-10-[Fe6Ge6Mg]	-1.61001	-1.61467

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.21	5.957	5.957	5.957	90.0	90.0	90.0
DFT	12.806	5.895	5.895	5.895	90.0	90.0	90.0

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

1	2	3	4	5	6
41.1	37.1	37.1	0.0	0.0	0.0
37.1	41.1	37.1	0.0	0.0	0.0
37.1	37.1	41.1	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	14.906	4.424	4.424	5.278	90.0	90.0	120.0
DFT	14.587	4.383	4.383	5.261	90.0	90.0	120.0

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

1	2	3	4	5	6
65.4	31.6	11.9	0.0	0.0	0.0
31.6	65.4	11.9	0.0	0.0	0.0
11.9	11.9	58.3	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.913	2.617	2.617	4.353	90.0	90.0	120.0
DFT	12.677	2.605	2.605	4.314	90.0	90.0	120.0

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

1	2	3	4	5	6
99.4	61.6	21.1	0.0	0.0	0.0
61.6	99.4	21.1	0.0	0.0	0.0
21.1	21.1	124.6	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	18.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.795	6.22	6.22	4.083	90.0	90.0	90.0
DFT	15.769	6.271	6.271	4.01	90.0	90.0	90.0

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

1	2	3	4	5	6
39.4	21.6	27.4	0.0	0.0	-10.7
21.6	39.4	27.4	0.0	0.0	10.7
27.4	27.4	37.4	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
-10.7	10.7	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.186	3.681	3.681	7.195	90.0	90.0	90.0
DFT	11.946	3.632	3.632	7.246	90.0	90.0	90.0

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

1	2	3	4	5	6
122.6	69.4	81.5	0.0	0.0	0.0
69.4	122.6	81.5	0.0	0.0	0.0
81.5	81.5	117.9	0.0	0.0	0.0
0.0	0.0	0.0	63.0	0.0	0.0
0.0	0.0	0.0	0.0	63.0	0.0
0.0	0.0	0.0	0.0	0.0	50.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.822	2.949	2.949	2.949	90.0	90.0	90.0
DFT	12.605	2.932	2.932	2.932	90.0	90.0	90.0

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

1	2	3	4	5	6
37.7	48.9	48.9	0.0	0.0	0.0
48.9	37.7	48.9	0.0	0.0	0.0
48.9	48.9	37.7	0.0	0.0	0.0
0.0	0.0	0.0	44.6	0.0	0.0
0.0	0.0	0.0	0.0	44.6	0.0
0.0	0.0	0.0	0.0	0.0	44.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.537	3.961	3.961	3.961	90.0	90.0	90.0
DFT	15.252	3.937	3.937	3.937	90.0	90.0	90.0

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

1	2	3	4	5	6
28.0	20.3	20.3	0.0	0.0	0.0
20.3	28.0	20.3	0.0	0.0	0.0
20.3	20.3	28.0	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	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.948	3.697	3.697	7.0	90.0	90.0	90.0
DFT	15.411	3.654	3.654	6.925	90.0	90.0	90.0

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

1	2	3	4	5	6
21.8	30.8	10.9	0.0	0.0	0.0
30.8	21.8	10.9	0.0	0.0	0.0
10.9	10.9	37.6	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.176	3.668	3.668	14.483	90.0	90.0	90.0
DFT	11.903	3.617	3.617	14.558	90.0	90.0	90.0

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

1	2	3	4	5	6
118.1	72.4	80.1	0.0	0.0	0.0
72.4	118.1	80.1	0.0	0.0	0.0
80.1	80.1	118.9	0.0	0.0	0.0
0.0	0.0	0.0	60.9	0.0	0.0
0.0	0.0	0.0	0.0	60.9	0.0
0.0	0.0	0.0	0.0	0.0	53.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.216	4.729	4.729	4.729	90.0	90.0	90.0
DFT	12.907	4.691	4.691	4.691	90.0	90.0	90.0

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

1	2	3	4	5	6
-63.2	100.5	100.6	0.0	0.0	0.0
100.5	-62.9	100.5	0.0	0.0	0.0
100.6	100.5	-63.2	0.0	0.0	0.0
0.0	0.0	0.0	-130.4	0.0	0.0
0.0	0.0	0.0	0.0	-130.6	0.0
0.0	0.0	0.0	0.0	0.0	-130.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.656	7.414	7.414	2.666	90.0	90.0	90.0
DFT	14.286	7.349	7.349	2.645	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	46.1	24.5	0.0	0.0	0.0
46.1	46.4	24.5	0.0	0.0	0.0
24.5	24.5	50.5	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	25.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.599	5.653	5.653	4.509	90.0	90.0	120.0
DFT	15.161	5.569	5.569	4.515	90.0	90.0	120.0

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

1	2	3	4	5	6
37.9	21.0	15.8	0.0	0.0	0.0
21.0	37.9	15.8	0.0	0.0	0.0
15.8	15.8	62.3	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.674	2.532	12.406	7.261	90.0	90.0	90.0
DFT	12.308	2.512	12.34	7.149	90.0	90.0	90.0

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

1	2	3	4	5	6
149.6	41.0	34.3	0.0	0.0	0.0
41.0	117.5	54.4	0.0	0.0	0.0
34.3	54.4	112.5	0.0	0.0	0.0
0.0	0.0	0.0	37.7	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.223	3.617	3.617	6.525	90.0	90.0	90.0
DFT	13.259	3.56	3.56	6.278	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	48.6	20.9	0.0	0.0	0.0
48.6	51.2	20.9	0.0	0.0	0.0
20.9	20.9	61.5	0.0	0.0	0.0
0.0	0.0	0.0	-10.1	0.0	0.0
0.0	0.0	0.0	0.0	-10.1	0.0
0.0	0.0	0.0	0.0	0.0	54.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.202	5.147	5.147	4.255	90.0	90.0	120.0
DFT	11.918	5.102	5.102	4.229	90.0	90.0	120.0

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

1	2	3	4	5	6
139.8	74.1	45.5	0.0	0.0	0.0
74.1	139.8	45.5	0.0	0.0	0.0
45.5	45.5	171.9	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	32.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.171	5.155	5.155	8.461	90.0	90.0	120.0
DFT	11.898	5.11	5.11	8.419	90.0	90.0	120.0

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

1	2	3	4	5	6
140.7	74.8	47.6	0.0	0.0	0.0
74.8	140.7	47.6	0.0	0.0	0.0
47.6	47.6	165.7	0.0	0.0	0.0
0.0	0.0	0.0	30.5	0.0	0.0
0.0	0.0	0.0	0.0	30.5	0.0
0.0	0.0	0.0	0.0	0.0	33.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.423	7.639	7.639	2.568	90.0	90.0	120.0
DFT	14.149	7.539	7.539	2.587	90.0	90.0	120.0

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

1	2	3	4	5	6
73.5	32.5	25.3	0.0	0.0	0.0
32.5	73.5	25.3	0.0	0.0	0.0
25.3	25.3	86.6	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	20.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.152	5.74	5.74	3.688	90.0	90.0	90.0
DFT	11.882	5.696	5.696	3.663	90.0	90.0	90.0

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

1	2	3	4	5	6
146.2	74.4	82.7	0.0	0.0	-23.9
74.4	146.2	82.7	0.0	0.0	23.9
82.7	82.7	132.6	0.0	0.0	0.0
0.0	0.0	0.0	61.0	0.0	0.0
0.0	0.0	0.0	0.0	61.0	0.0
-23.9	23.9	0.0	0.0	0.0	50.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.179	4.7	4.7	8.893	90.0	90.0	120.0
DFT	13.683	5.025	5.025	7.509	90.0	90.0	120.0

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

1	2	3	4	5	6
52.2	37.0	16.9	0.0	0.0	0.0
37.0	52.2	16.9	0.0	0.0	0.0
16.9	16.9	87.1	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.515	4.474	4.474	6.498	90.0	90.0	120.0
DFT	12.169	4.443	4.443	6.407	90.0	90.0	120.0

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

1	2	3	4	5	6
128.8	51.9	27.6	0.0	0.0	0.0
51.9	128.8	27.6	0.0	0.0	0.0
27.6	27.6	157.4	0.0	0.0	0.0
0.0	0.0	0.0	-59.5	0.0	0.0
0.0	0.0	0.0	0.0	-59.5	0.0
0.0	0.0	0.0	0.0	0.0	38.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.257	5.81	5.81	5.81	90.0	90.0	90.0
DFT	11.938	5.759	5.759	5.759	90.0	90.0	90.0

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

1	2	3	4	5	6
85.7	95.0	95.0	0.0	0.0	0.0
95.0	85.7	95.0	0.0	0.0	0.0
95.0	95.0	85.7	0.0	0.0	0.0
0.0	0.0	0.0	66.9	0.0	0.0
0.0	0.0	0.0	0.0	66.9	0.0
0.0	0.0	0.0	0.0	0.0	66.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.396	4.145	4.145	4.998	90.0	90.0	120.0
DFT	12.037	4.108	4.108	4.942	90.0	90.0	120.0

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

1	2	3	4	5	6
120.9	58.1	33.1	0.0	0.0	0.0
58.1	120.9	33.1	0.0	0.0	0.0
33.1	33.1	180.9	0.0	0.0	0.0
0.0	0.0	0.0	13.7	0.0	0.0
0.0	0.0	0.0	0.0	13.7	0.0
0.0	0.0	0.0	0.0	0.0	31.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.168	3.651	3.651	3.651	90.0	90.0	90.0
DFT	11.855	3.62	3.62	3.62	90.0	90.0	90.0

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

1	2	3	4	5	6
112.5	76.0	76.0	0.0	0.0	0.0
76.0	112.5	76.0	0.0	0.0	0.0
76.0	76.0	112.5	0.0	0.0	0.0
0.0	0.0	0.0	56.9	0.0	0.0
0.0	0.0	0.0	0.0	56.9	0.0
0.0	0.0	0.0	0.0	0.0	56.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.895	2.617	2.617	8.698	90.0	90.0	120.0
DFT	12.662	2.606	2.606	8.61	90.0	90.0	120.0

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

1	2	3	4	5	6
97.9	63.7	20.0	0.0	0.0	0.0
63.7	97.8	20.0	0.0	0.0	0.0
20.0	20.0	120.1	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.388	4.432	4.432	6.268	90.0	90.0	90.0
DFT	15.067	3.97	3.97	7.649	90.0	90.0	90.0

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

1	2	3	4	5	6
66.8	21.5	42.1	0.0	0.0	0.0
21.5	66.8	42.1	0.0	0.0	0.0
42.1	42.1	46.2	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.771	6.424	8.438	2.596	107.92	90.0	106.58
DFT	12.276	6.827	6.827	2.633	90.0	90.0	90.0

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

1	2	3	4	5	6
121.5	31.3	34.1	-1.0	0.9	2.9
31.3	109.7	44.8	0.6	12.2	11.8
34.1	44.8	117.2	-3.4	-11.3	-8.9
-1.0	0.6	-3.4	33.3	-7.6	10.7
0.9	12.2	-11.3	-7.6	24.0	4.6
2.9	11.8	-8.9	10.7	4.6	25.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.971	4.908	4.908	8.035	90.0	90.0	120.0
DFT	13.594	4.873	4.873	7.933	90.0	90.0	120.0

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

1	2	3	4	5	6
136.0	64.1	54.0	0.0	0.0	0.0
64.1	136.0	54.0	0.0	0.0	0.0
54.0	54.0	130.7	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	35.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.333	4.683	4.683	6.792	90.0	90.0	120.0
DFT	14.141	4.666	4.666	6.75	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	19.9	5.5	0.0	0.0	0.0
19.9	51.2	5.5	0.0	0.0	0.0
5.5	5.5	73.0	0.0	0.0	0.0
0.0	0.0	0.0	-43.7	0.0	0.0
0.0	0.0	0.0	0.0	-43.7	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.154	5.948	5.948	5.948	90.0	90.0	90.0
DFT	12.823	5.898	5.898	5.898	90.0	90.0	90.0

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

1	2	3	4	5	6
60.1	52.1	52.1	0.0	0.0	0.0
52.1	60.1	52.1	0.0	0.0	0.0
52.1	52.1	60.1	0.0	0.0	0.0
0.0	0.0	0.0	43.2	0.0	0.0
0.0	0.0	0.0	0.0	43.2	0.0
0.0	0.0	0.0	0.0	0.0	43.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.503	5.626	5.626	9.05	90.0	90.0	120.0
DFT	15.152	5.566	5.566	9.037	90.0	90.0	120.0

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

1	2	3	4	5	6
39.4	22.4	14.8	0.0	0.0	0.0
22.4	39.4	14.8	0.0	0.0	0.0
14.8	14.8	56.3	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.156	4.567	4.567	11.627	90.0	90.0	90.0
DFT	15.071	3.955	3.955	15.416	90.0	90.0	90.0

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

1	2	3	4	5	6
68.1	7.0	26.6	0.0	0.0	0.0
7.0	68.1	26.6	0.0	0.0	0.0
26.6	26.6	49.5	0.0	0.0	0.0
0.0	0.0	0.0	18.8	0.0	0.0
0.0	0.0	0.0	0.0	18.8	0.0
0.0	0.0	0.0	0.0	0.0	-0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.031	2.607	2.607	3.836	90.0	90.0	90.0
DFT	12.677	2.577	2.577	3.818	90.0	90.0	90.0

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

1	2	3	4	5	6
97.5	23.3	38.9	0.0	0.0	0.0
23.3	97.5	38.9	0.0	0.0	0.0
38.9	38.9	51.1	0.0	0.0	0.0
0.0	0.0	0.0	37.8	0.0	0.0
0.0	0.0	0.0	0.0	37.8	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.388	6.268	6.268	6.268	90.0	90.0	90.0
DFT	15.202	6.242	6.242	6.242	90.0	90.0	90.0

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

1	2	3	4	5	6
46.2	42.1	42.1	0.0	0.0	0.0
42.1	46.2	42.1	0.0	0.0	0.0
42.1	42.1	46.2	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	22.7