gtinv-272 (K-Au-2022-10-13)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
0.0769	-0.0561	icsd-58745-10-[Fe6Ge6Mg]
0.2	-0.1431	icsd-42773-01-[IrGe4]
0.3333	-0.2331	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.2331	icsd-105948-10-[InNi2]
0.4	-0.2709	icsd-659829-10-[Al2Li3]
0.6	-0.34	icsd-659829-01-[Al2Li3]
0.6667	-0.2909	icsd-625334-01-[Laves(2H)-MgZn2]
0.75	-0.2244	icsd-635208-10-[CoGa3]
1.0	0.0	Au

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]	-2.90537	-2.90532
icsd-107998-10-[MoNi4]	-2.73235	-2.7323
icsd-97006-10-[InMg2]	-2.70391	-2.70247
icsd-42773-10-[IrGe4]	-2.66438	-2.66473
icsd-625334-01-[Laves(2H)-MgZn2]	-2.60815	-2.6078
icsd-246555-10-[Co2Nd]	-2.59975	-2.59967
icsd-105521-10-[Al5W]	-2.58635	-2.58608
icsd-30446-01-[Fe2B]	-2.57799	-2.57816
icsd-649037-01-[Ni3Ti]	-2.54553	-2.54632
icsd-169457-10-[ZrH2]	-2.54013	-2.54015
icsd-150584-10-[Fe13Ge3]	-2.53616	-2.53628
icsd-648748-10-[Pd4Se]	-2.52898	-2.52854
icsd-104506-01-[Ni3Sn]	-2.52787	-2.52814
icsd-260285-01-[UCl3]	-2.5278	-2.52806
icsd-59586-01-[Pd5Th3]	-2.4828	-2.48259
icsd-652553-10-[AlCr2-MoSi2]	-2.48061	-2.4807
icsd-58471-01-[CuZr2]	-2.4806	-2.48069
icsd-58607-10-[Au2Ti]	-2.48059	-2.48068
icsd-610464-10-[PbClF/Cu2Sb]	-2.47616	-2.47609
icsd-409859-10-[La2Sb]	-2.46777	-2.46766
icsd-167735-10-[Ru2B3]	-2.46766	-2.46739
icsd-248490-10-[Pt2Si]	-2.44219	-2.44188
icsd-69557-10-[CdI2(hP9)]	-2.42589	-2.42599
icsd-105726-01-[Pd5Ti3]	-2.4194	-2.41937
icsd-420250-01-[LiPd2Tl]	-2.39715	-2.39717
icsd-105191-01-[Al3Ti]	-2.39706	-2.39709
icsd-640726-10-[CuSmP2]	-2.38861	-2.38859
icsd-416747-01-[Al3Zr]	-2.3886	-2.38859
icsd-643301-01-[Au3Cd]	-2.38849	-2.38841
icsd-629380-10-[Al3Os2]	-2.38336	-2.38334
icsd-611176-01-[Fe2P]	-2.38188	-2.38176
icsd-181127-10-[Auricupride-AuCu3]	-2.37943	-2.3793
icsd-99787-10-[Fe3Pt]	-2.37943	-2.37928
icsd-648572-01-[CuInPt2]	-2.37943	-2.37928
icsd-609153-01-[AlPt3]	-2.37942	-2.37922
icsd-69199-01-[U3Si]	-2.37942	-2.37925
icsd-16504-01-[CrSi2]	-2.37716	-2.37685
icsd-635208-10-[CoGa3]	-2.37379	-2.37029
icsd-189695-01-[CuHg2Ti]	-2.3567	-2.35672
icsd-188260-10-[Heusler-AlCu2Mn]	-2.3567	-2.35672
icsd-73839-10-[Ni3S2]	-2.35178	-2.3508
icsd-239-10-[Cu3Se2]	-2.34861	-2.34829
icsd-655706-10-[Cu2Te(HT)]	-2.32924	-2.32905
icsd-155842-10-[Co5Fe11]	-2.32462	-2.32432
icsd-103995-01-[Ga3Ti2]	-2.30476	-2.30432
icsd-16606-01-[Nb3Te4]	-2.28882	-2.28801
icsd-185626-10-[Al3Ni2]	-2.28224	-2.2822
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.27992	-2.27991
icsd-639879-10-[In5In4]	-2.27329	-2.2738
icsd-635642-01-[Hg5Mn2]	-2.27259	-2.27228
icsd-659829-01-[Al2Li3]	-2.24766	-2.24762
icsd-629406-10-[Cu4Ti3]	-2.23803	-2.23808
icsd-633467-01-[FeSe(tP2)]	-2.22963	-2.2294
icsd-108707-01-[HgMn]	-2.22963	-2.2294
icsd-59508-01-[AuCu]	-2.22963	-2.2294
icsd-42428-01-[Fe3Pt]	-2.22957	-2.22943
icsd-106325-01-[BiIn]	-2.22954	-2.22934
icsd-650527-01-[CsCl]	-2.22947	-2.22927
icsd-102712-01-[CoU]	-2.22903	-2.22896
icsd-618295-01-[MoC1-x]	-2.2052	-2.20496
icsd-181788-01-[NaCl]	-2.19998	-2.19988
icsd-42472-01-[CoO]	-2.19997	-2.19986
icsd-52294-01-[GeTe(supercell)]	-2.19976	-2.19965
icsd-659806-01-[GeTe(subcell)]	-2.19975	-2.19965
icsd-639037-01-[HgIn]	-2.19975	-2.19965
icsd-105948-01-[InNi2]	-2.19921	-2.19899
icsd-161133-10-[Fe2Si(HT)]	-2.19921	-2.19899
icsd-55492-01-[BaPt]	-2.19663	-2.19622
icsd-262070-01-[AlLi(hP8)]	-2.19609	-2.19588
icsd-611618-01-[TiAs]	-2.18994	-2.1896
icsd-618702-01-[ScTe]	-2.18991	-2.18959
icsd-639227-10-[Si2U3]	-2.18348	-2.18324
icsd-100654-01-[BiSe]	-2.18341	-2.1834
icsd-626692-01-[Nickeline-NiAs]	-2.18085	-2.18069
icsd-168897-01-[LaI]	-2.18084	-2.18069
icsd-644708-01-[WC]	-2.17949	-2.17917
icsd-659856-01-[LiPt]	-2.17948	-2.17916
icsd-635060-01-[Fersilicite-FeSi]	-2.17504	-2.17488
icsd-5258-01-[FeSi2]	-2.16744	-2.16735
icsd-611457-01-[NbAs]	-2.16564	-2.1652
icsd-105636-01-[PbU]	-2.16545	-2.16549
icsd-240119-01-[AlLi]	-2.14375	-2.14366
icsd-103775-01-[NaTl]	-2.14373	-2.14369
icsd-106786-10-[Hg2Pt]	-2.0913	-2.09126
icsd-639879-01-[In5In4]	-2.08784	-2.08791
icsd-161109-01-[CoSn]	-2.03868	-2.03873
icsd-16606-10-[Nb3Te4]	-2.01657	-2.01727
icsd-639227-01-[Si2U3]	-1.98966	-1.99011
icsd-629380-01-[Al3Os2]	-1.97829	-1.97718
icsd-185626-01-[Al3Ni2]	-1.9758	-1.976
icsd-103995-10-[Ga3Ti2]	-1.96705	-1.96734
icsd-239-01-[Cu3Se2]	-1.96574	-1.96581
icsd-629406-01-[Cu4Ti3]	-1.93781	-1.93777
icsd-105726-10-[Pd5Ti3]	-1.90932	-1.90894
icsd-59586-10-[Pd5Th3]	-1.88352	-1.88227
icsd-638227-10-[Fluorite-CaF2]	-1.8619	-1.86113
icsd-659829-10-[Al2Li3]	-1.85326	-1.85318
icsd-30446-10-[Fe2B]	-1.79782	-1.79689
icsd-58607-01-[Au2Ti]	-1.79545	-1.79542
icsd-652553-01-[AlCr2-MoSi2]	-1.79545	-1.79542
icsd-58471-10-[CuZr2]	-1.79545	-1.79542
icsd-611176-10-[Fe2P]	-1.789	-1.7885
icsd-73839-01-[Ni3S2]	-1.78665	-1.7865
icsd-106786-01-[Hg2Pt]	-1.78226	-1.78281
icsd-5258-10-[FeSi2]	-1.78139	-1.78122
icsd-638227-01-[Fluorite-CaF2]	-1.77579	-1.77537
icsd-248490-01-[Pt2Si]	-1.77575	-1.77531
icsd-169457-01-[ZrH2]	-1.77574	-1.7753
icsd-161133-01-[Fe2Si(HT)]	-1.75946	-1.75895
icsd-105948-10-[InNi2]	-1.75946	-1.75895
icsd-409859-01-[La2Sb]	-1.75939	-1.75923
icsd-69557-01-[CdI2(hP9)]	-1.75839	-1.75929
icsd-610464-01-[PbClF/Cu2Sb]	-1.75574	-1.75566
icsd-16504-10-[CrSi2]	-1.7098	-1.7101
icsd-424636-10-[MnGa4]	-1.70964	-1.70955
icsd-108762-10-[Hg4Pt]	-1.70963	-1.70953
icsd-639148-10-[NiHg4]	-1.70963	-1.70953
icsd-155842-01-[Co5Fe11]	-1.65139	-1.6511
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.57631	-1.5761
icsd-635642-10-[Hg5Mn2]	-1.5706	-1.56966
icsd-635208-01-[CoGa3]	-1.56023	-1.56372
icsd-655706-01-[Cu2Te(HT)]	-1.5462	-1.54596
icsd-625334-10-[Laves(2H)-MgZn2]	-1.50946	-1.50974
icsd-104506-10-[Ni3Sn]	-1.49828	-1.4975
icsd-260285-10-[UCl3]	-1.49821	-1.49754
icsd-649037-10-[Ni3Ti]	-1.47606	-1.47531
icsd-648572-10-[CuInPt2]	-1.47387	-1.4739
icsd-181127-01-[Auricupride-AuCu3]	-1.47387	-1.4739
icsd-609153-10-[AlPt3]	-1.47387	-1.47391
icsd-99787-01-[Fe3Pt]	-1.47387	-1.4739
icsd-69199-10-[U3Si]	-1.47383	-1.47387
icsd-189695-10-[CuHg2Ti]	-1.46443	-1.46445
icsd-188260-01-[Heusler-AlCu2Mn]	-1.46443	-1.46445
icsd-105191-10-[Al3Ti]	-1.46442	-1.46446
icsd-420250-10-[LiPd2Tl]	-1.46438	-1.46443
icsd-640726-01-[CuSmP2]	-1.46344	-1.46332
icsd-416747-10-[Al3Zr]	-1.46344	-1.46332
icsd-643301-10-[Au3Cd]	-1.46341	-1.4633
icsd-42773-01-[IrGe4]	-1.42865	-1.42634
icsd-648748-01-[Pd4Se]	-1.42289	-1.42327
icsd-107998-01-[MoNi4]	-1.41891	-1.41899
icsd-424636-01-[MnGa4]	-1.39762	-1.39752
icsd-639148-01-[NiHg4]	-1.39762	-1.39752
icsd-108762-01-[Hg4Pt]	-1.39762	-1.39752
icsd-167735-01-[Ru2B3]	-1.39691	-1.39702
icsd-246555-01-[Co2Nd]	-1.35751	-1.3575
icsd-150584-01-[Fe13Ge3]	-1.27742	-1.27726
icsd-105521-01-[Al5W]	-1.19923	-1.19918
icsd-97006-01-[InMg2]	-1.16561	-1.16545
icsd-58745-10-[Fe6Ge6Mg]	-0.90607	-0.90507

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.923	8.076	8.076	8.076	90.0	90.0	90.0
DFT	32.241	8.02	8.02	8.02	90.0	90.0	90.0

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

1	2	3	4	5	6
29.8	14.0	14.0	0.0	0.0	0.0
14.0	29.8	14.0	0.0	0.0	0.0
14.0	14.0	29.8	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.583	6.568	6.568	10.437	90.0	90.0	140.65
DFT	37.956	5.911	5.911	7.527	90.0	90.0	120.0

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

1	2	3	4	5	6
25.0	11.4	11.0	0.0	0.0	-1.9
11.4	23.1	10.6	0.0	0.0	1.2
11.0	10.6	20.5	0.0	0.0	-0.2
0.0	0.0	0.0	7.7	0.5	0.0
0.0	0.0	0.0	0.5	6.5	0.0
-1.9	1.2	-0.2	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.657	4.679	4.679	4.183	90.0	90.0	120.0
DFT	39.588	4.663	4.663	4.204	90.0	90.0	120.0

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

1	2	3	4	5	6
28.2	19.7	20.1	0.0	0.0	0.0
19.7	28.2	20.1	0.0	0.0	0.0
20.1	20.1	54.0	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	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.524	11.202	11.202	4.345	90.0	90.0	90.0
DFT	54.299	11.216	11.216	4.316	90.0	90.0	90.0

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

1	2	3	4	5	6
6.8	4.6	2.3	0.0	0.0	0.9
4.6	6.8	2.3	0.0	0.0	-0.9
2.3	2.3	10.0	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.9	-0.9	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.727	4.323	4.323	9.301	90.0	90.0	90.0
DFT	21.571	4.312	4.312	9.281	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	80.0	42.3	0.0	0.0	0.0
80.0	39.5	42.3	0.0	0.0	0.0
42.3	42.3	73.1	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	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.923	4.038	4.038	4.038	90.0	90.0	90.0
DFT	32.439	4.018	4.018	4.018	90.0	90.0	90.0

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

1	2	3	4	5	6
29.8	14.0	14.0	0.0	0.0	0.0
14.0	29.8	14.0	0.0	0.0	0.0
14.0	14.0	29.8	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.158	5.611	5.611	5.611	90.0	90.0	90.0
DFT	43.346	5.576	5.576	5.576	90.0	90.0	90.0

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

1	2	3	4	5	6
11.1	5.9	5.9	0.0	0.0	0.0
5.9	11.1	5.9	0.0	0.0	0.0
5.9	5.9	11.1	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	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.374	5.228	5.228	9.081	90.0	90.0	90.0
DFT	41.148	5.2	5.2	9.131	90.0	90.0	90.0

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

1	2	3	4	5	6
15.8	13.1	15.3	0.0	0.0	0.0
13.1	15.8	15.3	0.0	0.0	0.0
15.3	15.3	26.6	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.0	0.0	0.0	0.0	0.3	0.0
0.0	0.0	0.0	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.699	4.375	4.375	18.137	90.0	90.0	90.0
DFT	21.594	4.331	4.331	18.418	90.0	90.0	90.0

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

1	2	3	4	5	6
27.9	68.0	39.0	0.0	0.0	0.0
68.0	54.8	52.7	0.0	0.0	0.0
39.0	52.7	69.6	0.0	0.0	0.0
0.0	0.0	0.0	-108.2	0.0	0.0
0.0	0.0	0.0	0.0	-108.2	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.374	6.503	6.503	6.503	90.0	90.0	90.0
DFT	35.011	6.543	6.543	6.543	90.0	90.0	90.0

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

1	2	3	4	5	6
32.9	9.5	9.5	0.0	0.0	0.0
9.5	32.9	9.5	0.0	0.0	0.0
9.5	9.5	32.9	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	0.0
0.0	0.0	0.0	0.0	0.0	-0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.849	8.839	8.839	5.1	90.0	90.0	90.0
DFT	37.105	8.732	8.732	4.867	90.0	90.0	90.0

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

1	2	3	4	5	6
14.4	7.0	4.7	0.0	0.0	0.0
7.0	14.4	4.7	0.0	0.0	0.0
4.7	4.7	10.5	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.781	8.439	12.401	4.599	90.0	90.0	114.42
DFT	43.459	8.291	8.291	5.84	90.0	90.0	120.0

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

1	2	3	4	5	6
13.1	6.2	5.5	0.0	0.0	-1.3
6.2	7.4	5.8	0.0	0.0	-1.6
5.5	5.8	13.7	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.1	0.0
0.0	0.0	0.0	0.1	2.1	0.0
-1.3	-1.6	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.496	2.922	18.303	8.918	90.0	90.0	90.0
DFT	25.874	2.905	18.057	8.879	90.0	90.0	90.0

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

1	2	3	4	5	6
59.2	-9.0	7.3	0.0	0.0	0.0
-9.0	30.5	14.3	0.0	0.0	0.0
7.3	14.3	61.9	0.0	0.0	0.0
0.0	0.0	0.0	-47723.5	0.0	0.0
0.0	0.0	0.0	0.0	0.1	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	26.972	4.844	5.792	6.455	63.34	90.0	90.0
DFT	29.768	5.152	5.152	6.728	90.0	90.0	90.0

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

1	2	3	4	5	6
90.9	62.6	-2.1	0.0	0.0	0.0
62.6	89.1	13.4	0.0	0.0	0.0
-2.1	13.4	86.0	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	1.7	-0.4
0.0	0.0	0.0	0.0	-0.4	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.743	7.57	7.57	4.472	90.0	90.0	120.0
DFT	26.913	7.441	7.441	4.49	90.0	90.0	120.0

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

1	2	3	4	5	6
10.5	10.3	14.4	0.0	0.0	0.0
10.3	10.5	14.4	0.0	0.0	0.0
14.4	14.4	58.9	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
0.0	0.0	0.0	0.0	0.0	0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.469	8.788	8.788	6.571	90.0	90.0	120.0
DFT	26.95	8.297	8.297	7.233	90.0	90.0	120.0

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

1	2	3	4	5	6
52.9	33.4	43.6	0.0	0.0	0.0
33.4	52.9	43.6	0.0	0.0	0.0
43.6	43.6	51.5	0.0	0.0	0.0
0.0	0.0	0.0	37.4	0.0	0.0
0.0	0.0	0.0	0.0	37.4	0.0
0.0	0.0	0.0	0.0	0.0	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.182	9.026	9.026	5.253	90.0	90.0	120.0
DFT	40.226	9.067	9.067	5.085	90.0	90.0	120.0

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

1	2	3	4	5	6
18.8	15.5	12.2	0.0	0.0	0.0
15.5	18.8	12.2	0.0	0.0	0.0
12.2	12.2	19.2	0.0	0.0	0.0
0.0	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.433	8.575	8.575	2.915	90.0	90.0	90.0
DFT	21.247	8.556	8.556	2.902	90.0	90.0	90.0

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

1	2	3	4	5	6
105.5	48.7	57.8	0.0	0.0	-2.5
48.7	105.5	57.8	0.0	0.0	2.5
57.8	57.8	132.1	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
-2.5	2.5	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.879	8.279	8.279	9.314	90.0	90.0	113.26
DFT	70.951	8.74	8.74	12.871	90.0	90.0	120.0

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

1	2	3	4	5	6
19.7	8.6	8.7	0.0	0.0	-3.1
8.6	14.2	9.8	0.0	0.0	-3.3
8.7	9.8	17.0	0.0	0.0	1.3
0.0	0.0	0.0	6.9	2.5	0.0
0.0	0.0	0.0	2.5	4.8	0.0
-3.1	-3.3	1.3	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.591	6.971	6.971	6.969	90.0	90.0	120.0
DFT	32.312	6.971	6.971	6.911	90.0	90.0	120.0

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

1	2	3	4	5	6
-15570.0	-7785.0	11662.3	0.0	0.0	-7790.0
-7785.0	10.8	13.5	0.0	0.0	-7789.8
11662.3	13.5	48.5	0.0	0.0	11649.1
0.0	0.0	0.0	-5759.6	5401.6	0.0
0.0	0.0	0.0	5401.6	-2865.0	0.0
-7790.0	-7789.8	11649.1	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.469	7.111	7.111	7.111	90.0	90.0	90.0
DFT	22.264	7.089	7.089	7.089	90.0	90.0	90.0

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

1	2	3	4	5	6
45.8	55.7	55.7	0.0	0.0	0.0
55.7	45.8	55.7	0.0	0.0	0.0
55.7	55.7	45.8	0.0	0.0	0.0
0.0	0.0	0.0	-142.7	0.0	0.0
0.0	0.0	0.0	0.0	-142.7	0.0
0.0	0.0	0.0	0.0	0.0	-142.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.102	6.213	4.857	5.639	90.0	90.0	113.01
DFT	25.563	5.418	5.418	6.033	90.0	90.0	120.0

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

1	2	3	4	5	6
62.3	14.3	16.9	0.0	0.0	23.8
14.3	58.0	43.7	0.0	0.0	-21.7
16.9	43.7	102.8	0.0	0.0	-13.9
0.0	0.0	0.0	24.9	-5.9	0.0
0.0	0.0	0.0	-5.9	13.5	0.0
23.8	-21.7	-13.9	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.786	4.433	4.433	4.433	90.0	90.0	90.0
DFT	21.61	4.422	4.422	4.422	90.0	90.0	90.0

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

1	2	3	4	5	6
51.3	52.3	52.3	0.0	0.0	0.0
52.3	51.3	52.3	0.0	0.0	0.0
52.3	52.3	51.3	0.0	0.0	0.0
0.0	0.0	0.0	-0.9	0.0	0.0
0.0	0.0	0.0	0.0	-0.9	0.0
0.0	0.0	0.0	0.0	0.0	-0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.796	4.745	4.745	8.37	90.0	90.0	120.0
DFT	39.888	4.674	4.674	8.435	90.0	90.0	120.0

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

1	2	3	4	5	6
22.0	12.9	15.4	0.0	0.0	0.0
12.9	22.0	15.4	0.0	0.0	0.0
15.4	15.4	42.5	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.303	6.208	6.208	8.78	90.0	90.0	90.0
DFT	41.453	6.107	6.107	8.891	90.0	90.0	90.0

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

1	2	3	4	5	6
9.1	1.0	4.4	0.0	0.0	0.0
1.0	9.1	4.4	0.0	0.0	0.0
4.4	4.4	5.8	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	0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.128	10.009	10.009	2.908	90.0	90.0	90.0
DFT	28.712	9.95	9.95	2.9	90.0	90.0	90.0

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

1	2	3	4	5	6
23.2	29.1	8.5	0.0	0.0	0.0
29.1	23.2	8.5	0.0	0.0	0.0
8.5	8.5	72.9	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.864	5.768	5.768	9.94	90.0	90.0	120.0
DFT	23.713	5.739	5.739	9.977	90.0	90.0	120.0

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

1	2	3	4	5	6
86.6	44.3	36.4	0.0	0.0	0.0
44.3	86.6	36.4	0.0	0.0	0.0
36.4	36.4	74.3	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	17.3	0.0
0.0	0.0	0.0	0.0	0.0	21.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.305	6.397	6.397	9.729	90.0	90.0	120.0
DFT	37.719	6.348	6.348	9.727	90.0	90.0	120.0

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

1	2	3	4	5	6
13.8	11.7	6.6	0.0	0.0	0.0
11.7	13.8	6.6	0.0	0.0	0.0
6.6	6.6	18.5	-0.1	0.0	0.0
0.0	0.0	-0.1	11100.0	7997.2	0.0
0.0	0.0	0.0	7997.2	-41176.9	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.491	7.696	7.696	7.696	90.0	90.0	90.0
DFT	28.277	7.677	7.677	7.677	90.0	90.0	90.0

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

1	2	3	4	5	6
20.7	20.7	20.7	0.0	0.0	0.0
20.7	20.7	20.7	0.0	0.0	0.0
20.7	20.7	20.7	0.0	0.0	0.0
0.0	0.0	0.0	-49.6	0.0	0.0
0.0	0.0	0.0	0.0	-49.6	0.0
0.0	0.0	0.0	0.0	0.0	-49.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.226	9.026	8.839	14.29	107.27	70.23	125.33
DFT	42.894	7.966	7.966	12.487	90.0	90.0	120.0

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

1	2	3	4	5	6
11.7	7.7	7.2	-0.4	-0.1	0.0
7.7	15.0	6.6	-0.1	0.5	0.3
7.2	6.6	11.0	1.0	0.0	-0.1
-0.4	-0.1	1.0	1.9	-0.8	1.2
-0.1	0.5	0.0	-0.8	3.7	-0.2
0.0	0.3	-0.1	1.2	-0.2	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.948	5.571	5.571	22.657	90.0	90.0	90.0
DFT	42.827	5.555	5.555	22.209	90.0	90.0	90.0

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

1	2	3	4	5	6
-2.0	18.4	6.3	0.0	0.0	0.0
18.4	-2.0	6.3	0.0	0.0	0.0
6.3	6.3	11.0	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.923	4.038	4.038	4.038	90.0	90.0	90.0
DFT	32.546	4.023	4.023	4.023	90.0	90.0	90.0

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

1	2	3	4	5	6
29.8	14.0	14.0	0.0	0.0	0.0
14.0	29.8	14.0	0.0	0.0	0.0
14.0	14.0	29.8	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.303	8.78	8.78	8.78	90.0	90.0	90.0
DFT	41.344	8.713	8.713	8.713	90.0	90.0	90.0

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

1	2	3	4	5	6
5.8	4.4	4.4	0.0	0.0	0.0
4.4	5.8	4.4	0.0	0.0	0.0
4.4	4.4	5.8	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