gtinv-441 (Si-Zn-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	Zn

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]	-3.73771	-3.73571
icsd-97006-01-[InMg2]	-3.66732	-3.66617
icsd-42773-01-[IrGe4]	-3.49139	-3.49297
icsd-105521-01-[Al5W]	-3.48825	-3.48853
icsd-648748-01-[Pd4Se]	-3.44345	-3.44497
icsd-107998-01-[MoNi4]	-3.4364	-3.43812
icsd-167735-01-[Ru2B3]	-3.42278	-3.42319
icsd-150584-01-[Fe13Ge3]	-3.40842	-3.40188
icsd-69199-10-[U3Si]	-3.24673	-3.24908
icsd-104506-10-[Ni3Sn]	-3.22022	-3.21989
icsd-260285-10-[UCl3]	-3.22018	-3.22029
icsd-649037-10-[Ni3Ti]	-3.21842	-3.21604
icsd-609153-10-[AlPt3]	-3.2168	-3.21743
icsd-648572-10-[CuInPt2]	-3.21678	-3.21626
icsd-181127-01-[Auricupride-AuCu3]	-3.21677	-3.21627
icsd-99787-01-[Fe3Pt]	-3.21676	-3.21629
icsd-640726-01-[CuSmP2]	-3.21667	-3.21602
icsd-416747-10-[Al3Zr]	-3.21667	-3.21601
icsd-643301-10-[Au3Cd]	-3.21663	-3.21596
icsd-420250-10-[LiPd2Tl]	-3.21513	-3.2161
icsd-105191-10-[Al3Ti]	-3.21511	-3.2161
icsd-188260-01-[Heusler-AlCu2Mn]	-3.19189	-3.19136
icsd-189695-10-[CuHg2Ti]	-3.19189	-3.19136
icsd-639148-01-[NiHg4]	-3.17513	-3.17496
icsd-108762-01-[Hg4Pt]	-3.17513	-3.17496
icsd-424636-01-[MnGa4]	-3.17513	-3.17496
icsd-635642-10-[Hg5Mn2]	-3.14014	-3.13916
icsd-655706-01-[Cu2Te(HT)]	-3.08767	-3.08744
icsd-106786-01-[Hg2Pt]	-3.08408	-3.083
icsd-635208-01-[CoGa3]	-3.0719	-3.07399
icsd-155842-01-[Co5Fe11]	-3.05492	-3.05812
icsd-5258-10-[FeSi2]	-3.04762	-3.04742
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.02251	-3.02274
icsd-409859-01-[La2Sb]	-3.013	-3.01323
icsd-610464-01-[PbClF/Cu2Sb]	-3.00843	-3.00843
icsd-69557-01-[CdI2(hP9)]	-3.00724	-3.00729
icsd-611176-10-[Fe2P]	-3.00141	-3.00427
icsd-625334-10-[Laves(2H)-MgZn2]	-2.99366	-2.99335
icsd-58471-10-[CuZr2]	-2.98478	-2.98481
icsd-652553-01-[AlCr2-MoSi2]	-2.98465	-2.98478
icsd-58607-01-[Au2Ti]	-2.98463	-2.98477
icsd-16504-10-[CrSi2]	-2.95869	-2.95822
icsd-246555-01-[Co2Nd]	-2.92953	-2.92923
icsd-169457-01-[ZrH2]	-2.92759	-2.92717
icsd-248490-01-[Pt2Si]	-2.92759	-2.92715
icsd-638227-01-[Fluorite-CaF2]	-2.92759	-2.92756
icsd-239-01-[Cu3Se2]	-2.91423	-2.91419
icsd-30446-10-[Fe2B]	-2.90949	-2.90931
icsd-105948-10-[InNi2]	-2.90366	-2.90376
icsd-161133-01-[Fe2Si(HT)]	-2.90366	-2.90377
icsd-59586-10-[Pd5Th3]	-2.87241	-2.87232
icsd-105726-10-[Pd5Ti3]	-2.8544	-2.85577
icsd-185626-01-[Al3Ni2]	-2.85151	-2.85154
icsd-73839-01-[Ni3S2]	-2.81078	-2.81196
icsd-103995-10-[Ga3Ti2]	-2.77407	-2.77467
icsd-629380-01-[Al3Os2]	-2.77197	-2.77158
icsd-659829-10-[Al2Li3]	-2.76043	-2.75995
icsd-16606-10-[Nb3Te4]	-2.73787	-2.73665
icsd-629406-01-[Cu4Ti3]	-2.71466	-2.71577
icsd-639227-01-[Si2U3]	-2.71353	-2.71409
icsd-639879-01-[In5In4]	-2.63447	-2.63493
icsd-102712-01-[CoU]	-2.51559	-2.51599
icsd-100654-01-[BiSe]	-2.51543	-2.51559
icsd-659806-01-[GeTe(subcell)]	-2.51032	-2.50998
icsd-52294-01-[GeTe(supercell)]	-2.51031	-2.51003
icsd-639037-01-[HgIn]	-2.5103	-2.51003
icsd-618702-01-[ScTe]	-2.50767	-2.50773
icsd-611618-01-[TiAs]	-2.50767	-2.50773
icsd-626692-01-[Nickeline-NiAs]	-2.50524	-2.5056
icsd-168897-01-[LaI]	-2.50524	-2.5056
icsd-659856-01-[LiPt]	-2.49017	-2.49086
icsd-644708-01-[WC]	-2.49013	-2.49086
icsd-633467-01-[FeSe(tP2)]	-2.4853	-2.48496
icsd-108707-01-[HgMn]	-2.48529	-2.48495
icsd-59508-01-[AuCu]	-2.48529	-2.48495
icsd-42428-01-[Fe3Pt]	-2.48511	-2.48562
icsd-106325-01-[BiIn]	-2.48486	-2.48427
icsd-105636-01-[PbU]	-2.47295	-2.47239
icsd-611457-01-[NbAs]	-2.47293	-2.47241
icsd-55492-01-[BaPt]	-2.45906	-2.45876
icsd-161109-01-[CoSn]	-2.44882	-2.44736
icsd-618295-01-[MoC1-x]	-2.44059	-2.44065
icsd-240119-01-[AlLi]	-2.42729	-2.4273
icsd-103775-01-[NaTl]	-2.42728	-2.4283
icsd-635060-01-[Fersilicite-FeSi]	-2.40931	-2.40953
icsd-181788-01-[NaCl]	-2.39382	-2.39375
icsd-42472-01-[CoO]	-2.39382	-2.39365
icsd-650527-01-[CsCl]	-2.38764	-2.38688
icsd-639879-10-[In5In4]	-2.37751	-2.37729
icsd-262070-01-[AlLi(hP8)]	-2.37605	-2.37583
icsd-629406-10-[Cu4Ti3]	-2.29669	-2.29732
icsd-639227-10-[Si2U3]	-2.20634	-2.20643
icsd-73839-10-[Ni3S2]	-2.19785	-2.19646
icsd-103995-01-[Ga3Ti2]	-2.19659	-2.1966
icsd-629380-10-[Al3Os2]	-2.1952	-2.19627
icsd-185626-10-[Al3Ni2]	-2.19517	-2.19524
icsd-239-10-[Cu3Se2]	-2.15433	-2.1551
icsd-248490-10-[Pt2Si]	-2.14222	-2.14221
icsd-638227-10-[Fluorite-CaF2]	-2.14222	-2.14226
icsd-169457-10-[ZrH2]	-2.14217	-2.14217
icsd-659829-01-[Al2Li3]	-2.13621	-2.13704
icsd-105726-01-[Pd5Ti3]	-2.12612	-2.12722
icsd-59586-01-[Pd5Th3]	-2.10266	-2.10231
icsd-655706-10-[Cu2Te(HT)]	-2.04484	-2.04479
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.0384	-2.03832
icsd-610464-10-[PbClF/Cu2Sb]	-2.03633	-2.03598
icsd-69557-10-[CdI2(hP9)]	-2.03577	-2.03521
icsd-409859-10-[La2Sb]	-2.02378	-2.02382
icsd-611176-01-[Fe2P]	-2.01603	-2.01808
icsd-58471-01-[CuZr2]	-2.0112	-2.01191
icsd-58607-10-[Au2Ti]	-2.01118	-2.01189
icsd-652553-10-[AlCr2-MoSi2]	-2.01118	-2.01189
icsd-106786-10-[Hg2Pt]	-2.00195	-2.00197
icsd-16504-01-[CrSi2]	-1.99645	-1.99628
icsd-30446-01-[Fe2B]	-1.98335	-1.98305
icsd-5258-01-[FeSi2]	-1.97087	-1.97089
icsd-155842-10-[Co5Fe11]	-1.9532	-1.95413
icsd-105948-01-[InNi2]	-1.93791	-1.93763
icsd-161133-10-[Fe2Si(HT)]	-1.93789	-1.93763
icsd-625334-01-[Laves(2H)-MgZn2]	-1.91285	-1.91288
icsd-246555-10-[Co2Nd]	-1.87959	-1.87935
icsd-635642-01-[Hg5Mn2]	-1.8562	-1.85352
icsd-69199-01-[U3Si]	-1.7796	-1.78014
icsd-609153-01-[AlPt3]	-1.7796	-1.7801
icsd-648572-01-[CuInPt2]	-1.7796	-1.77993
icsd-99787-10-[Fe3Pt]	-1.7796	-1.77993
icsd-181127-10-[Auricupride-AuCu3]	-1.7796	-1.77993
icsd-420250-01-[LiPd2Tl]	-1.77913	-1.77875
icsd-105191-01-[Al3Ti]	-1.77909	-1.7787
icsd-640726-10-[CuSmP2]	-1.77805	-1.77925
icsd-416747-01-[Al3Zr]	-1.77805	-1.77925
icsd-643301-01-[Au3Cd]	-1.77804	-1.77924
icsd-649037-01-[Ni3Ti]	-1.75925	-1.75975
icsd-104506-01-[Ni3Sn]	-1.74116	-1.74126
icsd-260285-01-[UCl3]	-1.74115	-1.741
icsd-167735-10-[Ru2B3]	-1.70173	-1.70184
icsd-635208-10-[CoGa3]	-1.68749	-1.68596
icsd-188260-10-[Heusler-AlCu2Mn]	-1.68527	-1.68733
icsd-189695-01-[CuHg2Ti]	-1.68527	-1.68734
icsd-107998-10-[MoNi4]	-1.64345	-1.64321
icsd-42773-10-[IrGe4]	-1.60947	-1.61326
icsd-648748-10-[Pd4Se]	-1.58395	-1.58418
icsd-105521-10-[Al5W]	-1.53235	-1.53256
icsd-150584-10-[Fe13Ge3]	-1.51733	-1.51873
icsd-424636-10-[MnGa4]	-1.51566	-1.51552
icsd-639148-10-[NiHg4]	-1.51566	-1.51552
icsd-108762-10-[Hg4Pt]	-1.51566	-1.51552
icsd-97006-10-[InMg2]	-1.3679	-1.36753
icsd-58745-01-[Fe6Ge6Mg]	-1.21814	-1.21819

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.231	6.38	6.38	6.38	90.0	90.0	90.0
DFT	16.175	6.373	6.373	6.373	90.0	90.0	90.0

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

1	2	3	4	5	6
44.3	59.5	53.2	0.0	0.0	0.0
59.5	51.6	57.8	0.0	0.0	0.0
53.2	57.8	41.4	0.0	0.0	0.0
0.0	0.0	0.0	13646.8	13652.8	-6826.4
0.0	0.0	0.0	13652.8	13646.8	0.0
0.0	0.0	0.0	-6826.4	0.0	13645.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.156	5.875	3.688	5.423	68.89	101.86	117.71
DFT	15.603	4.511	4.511	5.312	90.0	90.0	120.0

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

1	2	3	4	5	6
158.8	46.7	49.2	-1.7	17.6	-6.5
46.7	125.1	85.8	8.9	-12.2	15.8
49.2	85.8	133.9	2.9	-1.8	17.6
-1.7	8.9	2.9	34.4	2.6	4.6
17.6	-12.2	-1.8	2.6	43.8	-14.7
-6.5	15.8	17.6	4.6	-14.7	42.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.169	2.653	2.638	4.62	90.0	90.0	90.0
DFT	15.395	2.668	2.668	4.995	90.0	90.0	120.0

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

1	2	3	4	5	6
145.4	10.4	13.6	0.0	0.0	0.0
10.4	108.4	73.7	0.0	0.0	0.0
13.6	73.7	133.6	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.656	6.935	6.935	3.255	90.0	90.0	90.0
DFT	15.589	6.952	6.952	3.225	90.0	90.0	90.0

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

1	2	3	4	5	6
85.4	83.9	49.3	0.0	0.0	-9.6
83.9	85.4	49.3	0.0	0.0	9.6
49.3	49.3	102.7	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	21.8	0.0
-9.6	9.6	0.0	0.0	0.0	35.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.271	3.929	3.929	7.914	90.0	90.0	90.0
DFT	15.24	3.921	3.921	7.93	90.0	90.0	90.0

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

1	2	3	4	5	6
134.1	65.6	60.8	0.0	0.0	0.0
65.6	134.1	60.8	0.0	0.0	0.0
60.8	60.8	90.6	0.0	0.0	0.0
0.0	0.0	0.0	-7.1	0.0	0.0
0.0	0.0	0.0	0.0	-7.1	0.0
0.0	0.0	0.0	0.0	0.0	-9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.056	3.179	3.179	3.179	90.0	90.0	90.0
DFT	15.914	3.169	3.169	3.169	90.0	90.0	90.0

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

1	2	3	4	5	6
-7.8	96.6	96.6	0.0	0.0	0.0
96.6	-7.8	96.6	0.0	0.0	0.0
96.6	96.6	-7.8	0.0	0.0	0.0
0.0	0.0	0.0	19.6	0.0	0.0
0.0	0.0	0.0	0.0	19.6	0.0
0.0	0.0	0.0	0.0	0.0	19.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.151	3.928	3.928	3.928	90.0	90.0	90.0
DFT	15.084	3.922	3.922	3.922	90.0	90.0	90.0

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

1	2	3	4	5	6
107.4	89.2	89.2	0.0	0.0	0.0
89.2	107.4	89.2	0.0	0.0	0.0
89.2	89.2	107.4	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.471	3.842	3.842	6.697	90.0	90.0	90.0
DFT	16.419	3.846	3.846	6.659	90.0	90.0	90.0

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

1	2	3	4	5	6
59.9	55.1	62.6	0.0	0.0	0.0
55.1	59.9	62.6	0.0	0.0	0.0
62.6	62.6	84.9	0.0	0.0	0.0
0.0	0.0	0.0	151290.1	0.0	0.0
0.0	0.0	0.0	0.0	151290.1	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.318	3.953	3.953	15.688	90.0	90.0	90.0
DFT	15.292	3.918	3.918	15.937	90.0	90.0	90.0

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

1	2	3	4	5	6
126.0	58.4	70.2	0.0	0.0	0.0
58.4	126.0	70.2	0.0	0.0	0.0
70.2	70.2	115.3	0.0	0.0	0.0
0.0	0.0	0.0	-2.2	0.0	0.0
0.0	0.0	0.0	0.0	-2.2	0.0
0.0	0.0	0.0	0.0	0.0	-4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.844	4.829	6.817	5.457	122.17	82.6	116.43
DFT	16.042	5.044	5.044	5.044	90.0	90.0	90.0

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

1	2	3	4	5	6
104.7	69.9	67.3	-1.1	-8.8	-5.1
69.9	92.4	61.9	-3.9	-6.6	7.7
67.3	61.9	113.8	-1.4	1.8	-2.7
-1.1	-3.9	-1.4	21.7	-1.3	4.4
-8.8	-6.6	1.8	-1.3	17.3	7.2
-5.1	7.7	-2.7	4.4	7.2	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.059	7.82	7.82	2.626	90.0	90.0	90.0
DFT	16.006	7.803	7.803	2.629	90.0	90.0	90.0

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

1	2	3	4	5	6
-112508.9	103082.3	61.1	0.0	0.0	0.0
103082.3	63388.4	-25065.6	0.0	0.0	0.0
61.1	-25065.6	151.6	0.0	0.0	0.0
0.0	0.0	0.0	-2.8	-2.5	51672.0
0.0	0.0	0.0	-2.5	-2.8	0.0
0.0	0.0	0.0	51672.0	0.0	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.965	5.321	9.095	5.889	112.39	102.54	91.31
DFT	15.078	5.423	9.446	4.71	90.0	90.0	90.0

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

1	2	3	4	5	6
110.9	70.5	24.1	0.0	0.0	-8.0
70.5	107.3	24.8	0.0	0.0	5.1
24.1	24.8	148.4	0.0	0.0	0.6
0.0	0.0	0.0	39.6	0.9	0.2
0.0	0.0	0.0	0.9	38.4	8.3
-8.0	5.1	0.6	0.2	8.3	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.969	2.63	15.736	7.273	107.24	90.0	90.0
DFT	15.737	2.611	14.676	7.394	90.0	90.0	90.0

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

1	2	3	4	5	6
155.5	46.5	63.1	-11.3	0.0	0.0
46.5	77.6	57.7	-17.0	0.0	0.0
63.1	57.7	83.7	-5.2	0.0	0.0
-11.3	-17.0	-5.2	13.2	0.0	0.0
0.0	0.0	0.0	0.0	10.7	2.9
0.0	0.0	0.0	0.0	2.9	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.3	3.817	3.817	6.714	90.0	90.0	90.0
DFT	16.305	3.938	3.938	6.309	90.0	90.0	90.0

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

1	2	3	4	5	6
97.0	51.7	65.7	0.0	0.0	0.0
51.7	97.0	65.7	0.0	0.0	0.0
65.7	65.7	118.5	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	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.005	5.513	10.893	4.796	112.98	78.28	103.15
DFT	15.637	5.422	9.37	4.924	90.0	90.0	90.0

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

1	2	3	4	5	6
66.6	31.9	59.3	-0.7	-2.5	-0.8
31.9	64.2	49.1	0.0	-5.7	3.7
59.3	49.1	104.0	3.6	-7.3	-5.0
-0.7	0.0	3.6	25.5	4.2	-0.1
-2.5	-5.7	-7.3	4.2	18.0	4.1
-0.8	3.7	-5.0	-0.1	4.1	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.896	5.383	6.299	9.741	110.16	76.36	124.79
DFT	15.45	5.486	5.486	9.485	90.0	90.0	120.0

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

1	2	3	4	5	6
87.6	50.3	59.9	-0.8	9.1	12.6
50.3	75.2	62.5	5.8	0.7	10.2
59.9	62.5	88.1	10.1	11.6	4.8
-0.8	5.8	10.1	16.2	5.1	1.8
9.1	0.7	11.6	5.1	13.4	-1.7
12.6	10.2	4.8	1.8	-1.7	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.939	2.718	13.994	7.543	90.0	90.0	90.0
DFT	15.492	2.723	12.039	8.507	90.0	90.0	90.0

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

1	2	3	4	5	6
75.8	38.3	51.7	0.0	0.0	0.0
38.3	87.1	40.7	0.0	0.0	0.0
51.7	40.7	130.3	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	12.0	1.9
0.0	0.0	0.0	0.0	1.9	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.321	6.247	6.247	3.926	90.0	90.0	90.0
DFT	15.232	6.245	6.245	3.905	90.0	90.0	90.0

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

1	2	3	4	5	6
98.4	65.0	45.4	0.0	0.0	13.6
65.0	98.4	45.4	0.0	0.0	-13.6
45.4	45.4	106.2	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
13.6	-13.6	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.2	6.126	5.765	7.019	90.0	90.0	128.34
DFT	16.228	5.661	5.661	7.016	90.0	90.0	120.0

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

1	2	3	4	5	6
97.1	68.5	51.2	0.0	0.0	8.5
68.5	83.4	63.9	0.0	0.0	8.2
51.2	63.9	93.1	0.0	0.0	6.4
0.0	0.0	0.0	8.1	2.3	0.0
0.0	0.0	0.0	2.3	23.9	0.0
8.5	8.2	6.4	0.0	0.0	24.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.649	4.714	4.714	7.318	90.0	90.0	120.0
DFT	15.574	4.76	4.76	7.143	90.0	90.0	120.0

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

1	2	3	4	5	6
109.8	78.1	63.3	0.0	0.0	0.0
78.1	109.8	63.3	0.0	0.0	0.0
63.3	63.3	68.3	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	7.0	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.94	6.342	6.342	6.342	90.0	90.0	90.0
DFT	15.933	6.341	6.341	6.341	90.0	90.0	90.0

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

1	2	3	4	5	6
35.5	97.8	97.8	0.0	0.0	0.0
97.8	35.5	97.8	0.0	0.0	0.0
97.8	97.8	35.5	0.0	0.0	0.0
0.0	0.0	0.0	-13.2	0.0	0.0
0.0	0.0	0.0	0.0	-13.2	0.0
0.0	0.0	0.0	0.0	0.0	-13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.189	6.171	2.766	5.477	90.0	90.0	102.95
DFT	15.936	4.552	4.552	5.328	90.0	90.0	120.0

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

1	2	3	4	5	6
170.9	73.8	78.1	0.0	0.0	15.2
73.8	109.4	53.3	0.0	0.0	-0.3
78.1	53.3	119.9	0.0	0.0	6.0
0.0	0.0	0.0	26.5	-0.7	0.0
0.0	0.0	0.0	-0.7	23.6	0.0
15.2	-0.3	6.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.272	3.938	3.938	3.938	90.0	90.0	90.0
DFT	15.285	3.94	3.94	3.94	90.0	90.0	90.0

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

1	2	3	4	5	6
109.3	62.1	62.1	0.0	0.0	0.0
62.1	109.3	62.1	0.0	0.0	0.0
62.1	62.1	109.3	0.0	0.0	0.0
0.0	0.0	0.0	-5.0	0.0	0.0
0.0	0.0	0.0	0.0	-5.0	0.0
0.0	0.0	0.0	0.0	0.0	-5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.347	2.664	2.664	9.99	90.0	90.0	120.0
DFT	15.254	2.665	2.665	9.922	90.0	90.0	120.0

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

1	2	3	4	5	6
110.3	64.9	43.7	0.0	0.0	0.0
64.9	110.2	43.7	0.0	0.0	0.0
43.7	43.7	125.7	0.0	0.0	0.0
0.0	0.0	0.0	-1.6	0.0	0.0
0.0	0.0	0.0	0.0	-1.6	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.237	3.972	3.972	7.726	90.0	90.0	90.0
DFT	15.138	3.84	3.84	8.212	90.0	90.0	90.0

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

1	2	3	4	5	6
91.3	111.0	94.7	0.0	0.0	0.0
111.0	91.3	94.7	0.0	0.0	0.0
94.7	94.7	102.9	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.476	6.549	6.549	3.841	90.0	90.0	90.0
DFT	16.451	6.554	6.554	3.83	90.0	90.0	90.0

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

1	2	3	4	5	6
5746.8	9786.9	58.7	-15572.8	24733.4	0.0
9786.9	-4037.4	36658.3	6336.0	24733.4	0.0
58.7	36658.3	112.6	38644.5	0.0	0.0
-15572.8	6336.0	38644.5	-49479.8	0.0	0.0
24733.4	24733.4	0.0	0.0	-16.1	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.226	4.924	4.845	9.417	110.91	79.89	119.47
DFT	16.347	5.066	5.066	8.827	90.0	90.0	120.0

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

1	2	3	4	5	6
106.0	80.2	76.4	1.1	-3.3	-4.3
80.2	110.6	83.0	-1.4	3.5	0.5
76.4	83.0	117.0	4.0	-2.3	-5.8
1.1	-1.4	4.0	18.8	-2.4	4.3
-3.3	3.5	-2.3	-2.4	15.9	1.6
-4.3	0.5	-5.8	4.3	1.6	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.665	4.766	4.766	7.168	90.0	90.0	120.0
DFT	15.473	4.751	4.751	7.124	90.0	90.0	120.0

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

1	2	3	4	5	6
-123369.5	78558.7	413794.6	-123613.7	-0.2	-0.2
78558.7	67.7	47.6	105188.9	-0.2	0.0
413794.6	47.6	102.0	-0.8	0.1	0.0
-123613.7	105188.9	-0.8	-55269.3	-15962.0	-60730.2
-0.2	-0.2	0.1	-15962.0	-63823.6	-121459.9
-0.2	0.0	0.0	-60730.2	-121459.9	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.754	6.317	6.317	6.317	90.0	90.0	90.0
DFT	15.694	6.309	6.309	6.309	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	83.9	83.9	0.0	0.0	0.0
83.9	36.2	83.9	0.0	0.0	0.0
83.9	83.9	36.2	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	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.982	5.26	5.26	9.939	105.07	105.07	89.98
DFT	15.095	5.508	5.508	9.191	90.0	90.0	120.0

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

1	2	3	4	5	6
146.3	38.1	56.3	1.7	-0.3	2.7
38.1	146.3	56.3	-0.3	1.7	3.0
56.3	56.3	114.4	1.0	1.0	2.9
1.7	-0.3	1.0	26.3	-0.3	0.2
-0.3	1.7	1.0	-0.3	26.3	3.9
2.7	3.0	2.9	0.2	3.9	40.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.053	3.476	5.107	16.437	98.09	90.0	90.0
DFT	15.105	3.885	3.885	16.013	90.0	90.0	90.0

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

1	2	3	4	5	6
98.9	68.6	55.8	-1.0	0.0	0.0
68.6	123.0	70.2	7.5	0.0	0.0
55.8	70.2	89.2	4.1	0.0	0.0
-1.0	7.5	4.1	17.1	0.0	0.0
0.0	0.0	0.0	0.0	34.0	3.9
0.0	0.0	0.0	0.0	3.9	23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.604	2.63	2.63	4.512	90.0	90.0	90.0
DFT	15.549	2.627	2.627	4.505	90.0	90.0	90.0

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

1	2	3	4	5	6
127.4	47.3	58.3	0.0	0.0	0.0
47.3	127.4	58.3	0.0	0.0	0.0
58.3	58.3	118.4	0.0	0.0	0.0
0.0	0.0	0.0	-4.3	0.0	0.0
0.0	0.0	0.0	0.0	-4.3	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.2	6.242	6.242	6.242	90.0	90.0	90.0
DFT	15.232	6.246	6.246	6.246	90.0	90.0	90.0

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

1	2	3	4	5	6
25.7	80.9	80.9	0.0	0.0	0.0
80.9	25.7	80.9	0.0	0.0	0.0
80.9	80.9	25.7	0.0	0.0	0.0
0.0	0.0	0.0	33.0	0.0	0.0
0.0	0.0	0.0	0.0	33.0	0.0
0.0	0.0	0.0	0.0	0.0	33.0