gtinv-725 (Si-Ag-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	Si
1.0	0.0	Ag

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]	-3.84173	-3.83496
icsd-97006-01-[InMg2]	-3.80256	-3.79768
icsd-42773-01-[IrGe4]	-3.77758	-3.77892
icsd-107998-01-[MoNi4]	-3.67678	-3.67915
icsd-167735-01-[Ru2B3]	-3.6666	-3.66738
icsd-105521-01-[Al5W]	-3.66277	-3.6652
icsd-648748-01-[Pd4Se]	-3.65475	-3.66847
icsd-150584-01-[Fe13Ge3]	-3.62964	-3.61012
icsd-69199-10-[U3Si]	-3.56963	-3.59343
icsd-106786-01-[Hg2Pt]	-3.55393	-3.55354
icsd-655706-01-[Cu2Te(HT)]	-3.50916	-3.51049
icsd-105191-10-[Al3Ti]	-3.50866	-3.50912
icsd-420250-10-[LiPd2Tl]	-3.50845	-3.50906
icsd-239-01-[Cu3Se2]	-3.50675	-3.51012
icsd-649037-10-[Ni3Ti]	-3.50179	-3.49214
icsd-648572-10-[CuInPt2]	-3.49515	-3.49331
icsd-99787-01-[Fe3Pt]	-3.49515	-3.4933
icsd-609153-10-[AlPt3]	-3.49507	-3.49337
icsd-181127-01-[Auricupride-AuCu3]	-3.49478	-3.49323
icsd-643301-10-[Au3Cd]	-3.49218	-3.50932
icsd-416747-10-[Al3Zr]	-3.49213	-3.50932
icsd-640726-01-[CuSmP2]	-3.49181	-3.50927
icsd-260285-10-[UCl3]	-3.48226	-3.48084
icsd-104506-10-[Ni3Sn]	-3.48213	-3.48092
icsd-188260-01-[Heusler-AlCu2Mn]	-3.46963	-3.46887
icsd-189695-10-[CuHg2Ti]	-3.46963	-3.46887
icsd-69557-01-[CdI2(hP9)]	-3.46758	-3.46517
icsd-409859-01-[La2Sb]	-3.46684	-3.46881
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.46326	-3.46243
icsd-5258-10-[FeSi2]	-3.45829	-3.45786
icsd-155842-01-[Co5Fe11]	-3.44919	-3.44381
icsd-635642-10-[Hg5Mn2]	-3.44804	-3.44804
icsd-625334-10-[Laves(2H)-MgZn2]	-3.43336	-3.43429
icsd-58607-01-[Au2Ti]	-3.42758	-3.42805
icsd-58471-10-[CuZr2]	-3.42752	-3.42799
icsd-652553-01-[AlCr2-MoSi2]	-3.42749	-3.42799
icsd-610464-01-[PbClF/Cu2Sb]	-3.42393	-3.41764
icsd-246555-01-[Co2Nd]	-3.37425	-3.3705
icsd-611176-10-[Fe2P]	-3.36526	-3.37745
icsd-105726-10-[Pd5Ti3]	-3.36456	-3.36684
icsd-16504-10-[CrSi2]	-3.3633	-3.36405
icsd-185626-01-[Al3Ni2]	-3.36322	-3.36598
icsd-638227-01-[Fluorite-CaF2]	-3.35758	-3.35978
icsd-169457-01-[ZrH2]	-3.35756	-3.35929
icsd-248490-01-[Pt2Si]	-3.35756	-3.35922
icsd-635208-01-[CoGa3]	-3.35396	-3.35764
icsd-30446-10-[Fe2B]	-3.35195	-3.35011
icsd-59586-10-[Pd5Th3]	-3.33381	-3.33893
icsd-629380-01-[Al3Os2]	-3.32701	-3.32855
icsd-629406-01-[Cu4Ti3]	-3.30604	-3.30601
icsd-103995-10-[Ga3Ti2]	-3.29383	-3.2972
icsd-105948-10-[InNi2]	-3.28974	-3.28743
icsd-161133-01-[Fe2Si(HT)]	-3.28974	-3.28743
icsd-424636-01-[MnGa4]	-3.28062	-3.28069
icsd-108762-01-[Hg4Pt]	-3.28062	-3.28069
icsd-639148-01-[NiHg4]	-3.28062	-3.28069
icsd-73839-01-[Ni3S2]	-3.27872	-3.28088
icsd-16606-10-[Nb3Te4]	-3.26995	-3.28901
icsd-639879-01-[In5In4]	-3.23385	-3.23463
icsd-100654-01-[BiSe]	-3.23202	-3.23305
icsd-639037-01-[HgIn]	-3.2197	-3.21731
icsd-659806-01-[GeTe(subcell)]	-3.21969	-3.21731
icsd-52294-01-[GeTe(supercell)]	-3.21952	-3.2173
icsd-659829-10-[Al2Li3]	-3.21678	-3.23573
icsd-639227-01-[Si2U3]	-3.21539	-3.21858
icsd-618702-01-[ScTe]	-3.20914	-3.20983
icsd-611618-01-[TiAs]	-3.20912	-3.20983
icsd-626692-01-[Nickeline-NiAs]	-3.20431	-3.20355
icsd-168897-01-[LaI]	-3.20425	-3.20356
icsd-106325-01-[BiIn]	-3.16637	-3.16767
icsd-633467-01-[FeSe(tP2)]	-3.16631	-3.16744
icsd-59508-01-[AuCu]	-3.16631	-3.16744
icsd-108707-01-[HgMn]	-3.16631	-3.16744
icsd-42428-01-[Fe3Pt]	-3.16568	-3.16815
icsd-611457-01-[NbAs]	-3.16425	-3.1642
icsd-105636-01-[PbU]	-3.16419	-3.16428
icsd-161109-01-[CoSn]	-3.16388	-3.16169
icsd-644708-01-[WC]	-3.15576	-3.15476
icsd-659856-01-[LiPt]	-3.1555	-3.15476
icsd-618295-01-[MoC1-x]	-3.15425	-3.15569
icsd-102712-01-[CoU]	-3.14179	-3.14136
icsd-635060-01-[Fersilicite-FeSi]	-3.10749	-3.10607
icsd-55492-01-[BaPt]	-3.10665	-3.11068
icsd-629406-10-[Cu4Ti3]	-3.10547	-3.10681
icsd-16606-01-[Nb3Te4]	-3.10115	-3.1069
icsd-639227-10-[Si2U3]	-3.09944	-3.09998
icsd-650527-01-[CsCl]	-3.08441	-3.08412
icsd-240119-01-[AlLi]	-3.0804	-3.08154
icsd-103775-01-[NaTl]	-3.08038	-3.08193
icsd-103995-01-[Ga3Ti2]	-3.05281	-3.05388
icsd-629380-10-[Al3Os2]	-3.04717	-3.04681
icsd-639879-10-[In5In4]	-3.04473	-3.04428
icsd-262070-01-[AlLi(hP8)]	-3.03789	-3.03761
icsd-185626-10-[Al3Ni2]	-3.02401	-3.02651
icsd-105726-01-[Pd5Ti3]	-3.01828	-3.01904
icsd-106786-10-[Hg2Pt]	-3.0097	-3.00931
icsd-239-10-[Cu3Se2]	-3.00058	-3.00102
icsd-69557-10-[CdI2(hP9)]	-2.99315	-2.99169
icsd-59586-01-[Pd5Th3]	-2.99146	-2.98755
icsd-181788-01-[NaCl]	-2.98948	-2.99039
icsd-42472-01-[CoO]	-2.98946	-2.99074
icsd-659829-01-[Al2Li3]	-2.98219	-2.97911
icsd-248490-10-[Pt2Si]	-2.98188	-2.98209
icsd-638227-10-[Fluorite-CaF2]	-2.98186	-2.98235
icsd-169457-10-[ZrH2]	-2.98176	-2.98207
icsd-652553-10-[AlCr2-MoSi2]	-2.97122	-2.97185
icsd-58607-10-[Au2Ti]	-2.97122	-2.97185
icsd-58471-01-[CuZr2]	-2.97109	-2.97186
icsd-611176-01-[Fe2P]	-2.96949	-2.96391
icsd-30446-01-[Fe2B]	-2.96029	-2.96293
icsd-409859-10-[La2Sb]	-2.94601	-2.94622
icsd-16504-01-[CrSi2]	-2.94041	-2.9462
icsd-610464-10-[PbClF/Cu2Sb]	-2.93898	-2.93752
icsd-73839-10-[Ni3S2]	-2.93583	-2.94248
icsd-161133-10-[Fe2Si(HT)]	-2.93499	-2.93146
icsd-105948-01-[InNi2]	-2.93498	-2.93146
icsd-655706-10-[Cu2Te(HT)]	-2.93375	-2.93308
icsd-155842-10-[Co5Fe11]	-2.93157	-2.93771
icsd-635642-01-[Hg5Mn2]	-2.88823	-2.87236
icsd-5258-01-[FeSi2]	-2.87134	-2.87301
icsd-649037-01-[Ni3Ti]	-2.85907	-2.85425
icsd-260285-01-[UCl3]	-2.85885	-2.86605
icsd-104506-01-[Ni3Sn]	-2.85884	-2.866
icsd-635208-10-[CoGa3]	-2.85755	-2.89681
icsd-69199-01-[U3Si]	-2.85332	-2.85099
icsd-609153-01-[AlPt3]	-2.85332	-2.85067
icsd-648572-01-[CuInPt2]	-2.85329	-2.85071
icsd-99787-10-[Fe3Pt]	-2.85329	-2.85071
icsd-181127-10-[Auricupride-AuCu3]	-2.85329	-2.85071
icsd-420250-01-[LiPd2Tl]	-2.8515	-2.85214
icsd-105191-01-[Al3Ti]	-2.8515	-2.85213
icsd-648748-10-[Pd4Se]	-2.8502	-2.85568
icsd-640726-10-[CuSmP2]	-2.84944	-2.84972
icsd-416747-01-[Al3Zr]	-2.84944	-2.84972
icsd-643301-01-[Au3Cd]	-2.84944	-2.84973
icsd-188260-10-[Heusler-AlCu2Mn]	-2.83459	-2.83497
icsd-189695-01-[CuHg2Ti]	-2.83459	-2.83497
icsd-42773-10-[IrGe4]	-2.82117	-2.82241
icsd-107998-10-[MoNi4]	-2.79601	-2.79648
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.79321	-2.79277
icsd-424636-10-[MnGa4]	-2.77428	-2.77381
icsd-108762-10-[Hg4Pt]	-2.77428	-2.77381
icsd-639148-10-[NiHg4]	-2.77428	-2.77381
icsd-150584-10-[Fe13Ge3]	-2.75434	-2.75285
icsd-105521-10-[Al5W]	-2.74697	-2.74913
icsd-625334-01-[Laves(2H)-MgZn2]	-2.74526	-2.74622
icsd-246555-10-[Co2Nd]	-2.6946	-2.69603
icsd-97006-10-[InMg2]	-2.68273	-2.68353
icsd-167735-10-[Ru2B3]	-2.59101	-2.59382
icsd-58745-01-[Fe6Ge6Mg]	-2.45172	-2.45034

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.321	6.52	6.52	6.52	90.0	90.0	90.0
DFT	17.421	6.532	6.532	6.532	90.0	90.0	90.0

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

1	2	3	4	5	6
64.6	54.5	54.5	-39093.9	-20876.6	0.0
54.5	64.6	54.5	59963.8	-39093.9	0.0
54.5	54.5	64.6	-20876.5	59963.8	0.0
-39093.9	59963.8	-20876.5	175343.8	-87675.1	-38036.6
-20876.6	-39093.9	59963.8	-87675.1	175344.6	-57611.0
0.0	0.0	0.0	-38036.6	-57611.0	168085.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.212	5.384	2.82	7.048	90.0	90.0	105.18
DFT	16.936	4.598	4.598	5.55	90.0	90.0	120.0

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

1	2	3	4	5	6
153.2	98.8	88.8	0.0	0.0	6.7
98.8	140.5	76.6	0.0	0.0	-3.0
88.8	76.6	79.3	0.0	0.0	3.6
0.0	0.0	0.0	26.2	-1.1	0.0
0.0	0.0	0.0	-1.1	22.3	0.0
6.7	-3.0	3.6	0.0	0.0	18.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.651	2.952	2.952	4.414	90.0	90.0	120.0
DFT	16.74	2.867	2.867	4.704	90.0	90.0	120.0

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

1	2	3	4	5	6
121.0	91.9	52.9	0.0	0.0	0.0
91.9	121.0	52.9	0.0	0.0	0.0
52.9	52.9	128.8	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.895	7.079	7.079	3.371	90.0	90.0	90.0
DFT	16.219	7.047	7.047	3.265	90.0	90.0	90.0

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

1	2	3	4	5	6
121.4	106.8	67.2	0.0	0.0	-4.9
106.8	121.4	67.2	0.0	0.0	4.9
67.2	67.2	97.8	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
-4.9	4.9	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.176	4.108	4.108	8.144	90.0	90.0	90.0
DFT	17.059	4.082	4.082	8.191	90.0	90.0	90.0

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

1	2	3	4	5	6
97.6	92.0	89.1	0.0	0.0	0.0
92.0	97.6	89.1	0.0	0.0	0.0
89.1	89.1	112.1	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.427	3.267	3.267	3.267	90.0	90.0	90.0
DFT	17.324	3.26	3.26	3.26	90.0	90.0	90.0

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

1	2	3	4	5	6
95.8	114.6	114.6	0.0	0.0	0.0
114.6	95.8	114.6	0.0	0.0	0.0
114.6	114.6	95.8	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	18.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.577	4.047	4.047	4.047	90.0	90.0	90.0
DFT	16.233	4.019	4.019	4.019	90.0	90.0	90.0

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

1	2	3	4	5	6
65.1	66.1	66.1	0.0	0.0	0.0
66.1	65.1	66.1	0.0	0.0	0.0
66.1	66.1	65.1	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	-13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.501	3.45	3.45	8.824	90.0	90.0	90.0
DFT	17.563	3.465	3.465	8.777	90.0	90.0	90.0

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

1	2	3	4	5	6
-45648.3	28905.3	77.0	-35430.4	-35435.6	0.0
28905.3	-11770.2	68.4	0.0	0.0	0.0
77.0	68.4	80.9	0.0	0.0	0.0
-35430.4	0.0	0.0	-141713.8	0.0	0.0
-35435.6	0.0	0.0	0.0	-141713.8	0.0
0.0	0.0	0.0	0.0	0.0	57.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.382	4.103	4.103	16.522	90.0	90.0	90.0
DFT	17.047	4.077	4.077	16.405	90.0	90.0	90.0

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

1	2	3	4	5	6
97.1	72.4	64.7	0.0	0.0	0.0
72.4	97.1	64.7	0.0	0.0	0.0
64.7	64.7	97.5	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	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.593	5.202	5.202	5.202	90.0	90.0	90.0
DFT	17.415	5.184	5.184	5.184	90.0	90.0	90.0

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

1	2	3	4	5	6
-1467.5	856.8	849.5	1.8	0.0	0.0
856.8	-1471.7	855.0	6.2	0.0	0.0
849.5	855.0	-1455.9	6.0	0.0	0.0
1.8	6.2	6.0	15.1	-0.2	-152173.6
0.0	0.0	0.0	-0.2	26628.4	0.0
0.0	0.0	0.0	-152173.6	0.0	26628.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.471	5.528	8.964	3.526	90.0	90.0	90.0
DFT	17.589	8.059	8.059	2.708	90.0	90.0	90.0

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

1	2	3	4	5	6
153.5	88.6	64.3	0.0	0.0	0.0
88.6	141.4	62.5	0.0	0.0	0.0
64.3	62.5	91.3	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	12.6	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.63	7.072	7.072	5.001	90.0	90.0	90.0
DFT	16.5	5.567	9.614	4.933	90.0	90.0	90.0

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

1	2	3	4	5	6
227.5	142.1	24.3	0.0	0.0	0.0
142.1	227.5	24.3	0.0	0.0	0.0
24.3	24.3	345.3	0.0	0.0	0.0
0.0	0.0	0.0	42.7	0.0	0.0
0.0	0.0	0.0	0.0	42.7	0.0
0.0	0.0	0.0	0.0	0.0	160.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.232	2.885	14.052	7.651	90.0	90.0	90.0
DFT	17.095	2.923	13.805	7.626	90.0	90.0	90.0

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

1	2	3	4	5	6
139.6	86.9	70.6	0.0	0.0	0.0
86.9	149.8	84.6	0.0	0.0	0.0
70.6	84.6	135.0	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.881	4.03	4.03	6.606	90.0	90.0	90.0
DFT	17.704	4.029	4.029	6.542	90.0	90.0	90.0

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

1	2	3	4	5	6
97.3	65.5	87.6	0.0	0.0	0.0
65.5	97.3	87.6	0.0	0.0	0.0
87.6	87.6	144.7	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	29.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.284	5.886	5.886	4.609	90.0	90.0	120.0
DFT	17.066	5.831	5.831	4.637	90.0	90.0	120.0

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

1	2	3	4	5	6
123.5	79.0	94.2	0.0	0.0	0.0
79.0	123.5	94.2	0.0	0.0	0.0
94.2	94.2	151.7	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.359	5.866	5.866	9.322	90.0	90.0	120.0
DFT	17.021	5.791	5.791	9.377	90.0	90.0	120.0

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

1	2	3	4	5	6
118.2	73.1	83.4	0.0	0.0	0.0
73.1	118.2	83.4	0.0	0.0	0.0
83.4	83.4	133.6	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.681	8.356	5.391	3.55	90.0	90.0	95.67
DFT	16.696	7.774	7.774	2.871	90.0	90.0	120.0

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

1	2	3	4	5	6
100.8	54.9	81.1	0.0	0.0	0.8
54.9	137.4	53.5	0.0	0.0	-6.3
81.1	53.5	109.2	0.0	0.0	-1.8
0.0	0.0	0.0	17.8	-4.5	0.0
0.0	0.0	0.0	-4.5	49.4	0.0
0.8	-6.3	-1.8	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.377	7.564	7.564	3.038	90.0	90.0	90.0
DFT	17.21	6.316	6.316	4.315	90.0	90.0	90.0

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

1	2	3	4	5	6
106.3	79.3	88.0	0.0	0.0	21.4
79.3	106.3	88.0	0.0	0.0	-21.4
88.0	88.0	151.0	0.0	0.0	0.0
0.0	0.0	0.0	36.7	0.0	0.0
0.0	0.0	0.0	0.0	36.7	0.0
21.4	-21.4	0.0	0.0	0.0	25.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.621	6.387	5.024	7.492	90.0	90.0	118.41
DFT	16.93	5.671	5.671	7.296	90.0	90.0	120.0

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

1	2	3	4	5	6
114.2	74.1	45.7	0.0	0.0	-14.1
74.1	114.0	59.7	0.0	0.0	-6.8
45.7	59.7	85.0	0.0	0.0	-24.4
0.0	0.0	0.0	-24671.7	86813.9	0.0
0.0	0.0	0.0	86813.9	-148953.9	0.0
-14.1	-6.8	-24.4	0.0	0.0	24.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.106	5.007	5.007	7.092	90.0	90.0	120.0
DFT	17.061	4.943	4.943	7.257	90.0	90.0	120.0

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

1	2	3	4	5	6
124.2	102.5	99.4	0.0	0.0	0.0
102.5	124.2	99.4	0.0	0.0	0.0
99.4	99.4	191.9	0.0	0.0	0.0
0.0	0.0	0.0	-2.6	0.0	0.0
0.0	0.0	0.0	0.0	-2.6	0.0
0.0	0.0	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.917	6.469	6.469	6.469	90.0	90.0	90.0
DFT	17.253	6.511	6.511	6.511	90.0	90.0	90.0

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

1	2	3	4	5	6
90.4	90.8	90.8	0.0	0.0	0.0
90.8	90.4	90.8	0.0	0.0	0.0
90.8	90.8	90.4	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	30.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.349	4.514	4.514	5.9	90.0	90.0	120.0
DFT	17.292	4.537	4.537	5.82	90.0	90.0	120.0

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

1	2	3	4	5	6
210.6	169.1	113.3	0.0	0.0	0.0
169.1	210.6	113.3	0.0	0.0	0.0
113.3	113.3	137.4	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	0.0
0.0	0.0	0.0	0.0	25.9	0.0
0.0	0.0	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.586	4.128	4.128	4.128	90.0	90.0	90.0
DFT	17.066	4.087	4.087	4.087	90.0	90.0	90.0

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

1	2	3	4	5	6
106.9	65.0	65.0	0.0	0.0	0.0
65.0	106.9	65.0	0.0	0.0	0.0
65.0	65.0	106.9	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	16.666	2.984	2.984	8.647	90.0	90.0	120.0
DFT	16.617	2.988	2.988	8.596	90.0	90.0	120.0

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

1	2	3	4	5	6
146.5	102.5	87.3	0.0	0.0	0.0
102.5	146.5	87.3	0.0	0.0	0.0
87.3	87.3	202.4	0.0	0.0	0.0
0.0	0.0	0.0	29.2	0.0	0.0
0.0	0.0	0.0	0.0	29.2	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.446	4.202	4.202	7.452	90.0	90.0	90.0
DFT	16.158	4.196	4.196	7.342	90.0	90.0	90.0

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

1	2	3	4	5	6
75.5	90.8	74.3	0.0	0.0	0.0
90.8	75.5	74.3	0.0	0.0	0.0
74.3	74.3	125.6	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	-6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.772	6.505	6.505	4.2	90.0	90.0	90.0
DFT	17.704	6.422	6.422	4.293	90.0	90.0	90.0

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

1	2	3	4	5	6
126.1	105.7	61.7	0.0	0.0	0.0
105.7	126.1	61.7	0.0	0.0	0.0
61.7	61.7	119.1	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	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.432	5.284	5.355	8.596	90.0	93.4	120.45
DFT	19.732	5.41	5.41	9.341	90.0	90.0	120.0

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

1	2	3	4	5	6
83.4	68.2	93.6	1.0	-3.5	2.7
68.2	78.5	92.7	-0.8	4.0	1.7
93.6	92.7	162.1	9.1	15.5	1.1
1.0	-0.8	9.1	13.6	1.1	-3.8
-3.5	4.0	15.5	1.1	14.8	-3.3
2.7	1.7	1.1	-3.8	-3.3	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.182	6.394	4.546	6.023	90.0	90.0	110.82
DFT	16.913	4.884	4.884	7.368	90.0	90.0	120.0

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

1	2	3	4	5	6
79.0	54.0	58.3	0.0	0.0	-0.5
54.0	74.0	67.5	0.0	0.0	-2.9
58.3	67.5	114.4	0.0	0.0	-6.3
0.0	0.0	0.0	-63843.2	-115867.4	0.0
0.0	0.0	0.0	-115867.4	-167872.2	0.0
-0.5	-2.9	-6.3	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.15	6.498	6.498	6.498	90.0	90.0	90.0
DFT	17.192	6.504	6.504	6.504	90.0	90.0	90.0

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

1	2	3	4	5	6
41.8	94.4	94.4	0.0	0.0	0.0
94.4	41.8	94.4	0.0	0.0	0.0
94.4	94.4	41.8	0.0	0.0	0.0
0.0	0.0	0.0	-9.3	0.0	0.0
0.0	0.0	0.0	0.0	-9.3	0.0
0.0	0.0	0.0	0.0	0.0	-9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.336	7.89	7.89	5.146	90.0	90.0	120.0
DFT	16.391	5.64	5.64	9.52	90.0	90.0	120.0

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

1	2	3	4	5	6
141.5	71.9	77.4	0.0	0.0	0.0
71.9	141.5	77.4	0.0	0.0	0.0
77.4	77.4	215.6	0.0	0.0	0.0
0.0	0.0	0.0	47.6	0.0	0.0
0.0	0.0	0.0	0.0	47.6	0.0
0.0	0.0	0.0	0.0	0.0	34.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.994	6.167	3.466	15.38	90.0	90.0	124.2
DFT	16.261	4.146	4.146	15.137	90.0	90.0	90.0

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

1	2	3	4	5	6
93.3	56.7	47.2	0.0	0.0	19.2
56.7	91.4	78.6	0.0	0.0	-16.9
47.2	78.6	122.5	0.0	0.0	-39.7
0.0	0.0	0.0	55.6	-36.3	0.0
0.0	0.0	0.0	-36.3	26.9	0.0
19.2	-16.9	-39.7	0.0	0.0	56.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.766	2.818	2.818	4.222	90.0	90.0	90.0
DFT	16.789	2.84	2.84	4.164	90.0	90.0	90.0

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

1	2	3	4	5	6
112.6	66.1	59.5	0.0	0.0	0.0
66.1	112.6	59.5	0.0	0.0	0.0
59.5	59.5	109.7	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	20.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.538	6.547	6.547	6.547	90.0	90.0	90.0
DFT	16.274	6.386	6.386	6.386	90.0	90.0	90.0

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

1	2	3	4	5	6
53.0	82.4	82.4	0.0	0.0	0.0
82.4	53.0	82.4	0.0	0.0	0.0
82.4	82.4	53.0	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3