gtinv-722 (Mg-Ti-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	Mg
1.0	0.0	Ti

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-97006-10-[InMg2]	-4.81104	-4.81297
icsd-58745-01-[Fe6Ge6Mg]	-4.67339	-4.68746
icsd-105521-10-[Al5W]	-4.55846	-4.56265
icsd-167735-10-[Ru2B3]	-4.48629	-4.48081
icsd-107998-10-[MoNi4]	-4.44084	-4.44915
icsd-150584-10-[Fe13Ge3]	-4.4179	-4.39226
icsd-42773-10-[IrGe4]	-4.22125	-4.27584
icsd-260285-01-[UCl3]	-4.22121	-4.21329
icsd-104506-01-[Ni3Sn]	-4.22108	-4.21329
icsd-420250-01-[LiPd2Tl]	-4.21038	-4.21631
icsd-105191-01-[Al3Ti]	-4.21038	-4.21631
icsd-649037-01-[Ni3Ti]	-4.20977	-4.20495
icsd-643301-01-[Au3Cd]	-4.20557	-4.21181
icsd-416747-01-[Al3Zr]	-4.20557	-4.21181
icsd-640726-10-[CuSmP2]	-4.20556	-4.21181
icsd-99787-10-[Fe3Pt]	-4.20272	-4.2055
icsd-648572-01-[CuInPt2]	-4.20272	-4.2055
icsd-181127-10-[Auricupride-AuCu3]	-4.20272	-4.2055
icsd-69199-01-[U3Si]	-4.20272	-4.20551
icsd-609153-01-[AlPt3]	-4.20272	-4.2055
icsd-648748-10-[Pd4Se]	-4.1869	-4.1949
icsd-188260-10-[Heusler-AlCu2Mn]	-4.08781	-4.10608
icsd-189695-01-[CuHg2Ti]	-4.08781	-4.10608
icsd-58607-10-[Au2Ti]	-4.01986	-4.02572
icsd-652553-10-[AlCr2-MoSi2]	-4.01981	-4.02572
icsd-58471-01-[CuZr2]	-4.0198	-4.02571
icsd-155842-10-[Co5Fe11]	-3.9499	-3.96049
icsd-69557-10-[CdI2(hP9)]	-3.91011	-3.91724
icsd-611176-01-[Fe2P]	-3.90294	-3.89557
icsd-105726-01-[Pd5Ti3]	-3.80878	-3.8118
icsd-246555-10-[Co2Nd]	-3.78775	-3.79068
icsd-625334-01-[Laves(2H)-MgZn2]	-3.78645	-3.78379
icsd-105948-01-[InNi2]	-3.77127	-3.76445
icsd-161133-10-[Fe2Si(HT)]	-3.77127	-3.76445
icsd-635642-01-[Hg5Mn2]	-3.76402	-3.78537
icsd-16504-01-[CrSi2]	-3.74856	-3.73873
icsd-610464-10-[PbClF/Cu2Sb]	-3.70156	-3.70105
icsd-629380-10-[Al3Os2]	-3.68255	-3.68431
icsd-409859-10-[La2Sb]	-3.68225	-3.67862
icsd-629406-10-[Cu4Ti3]	-3.66668	-3.66092
icsd-635208-10-[CoGa3]	-3.62374	-3.63645
icsd-103995-01-[Ga3Ti2]	-3.59759	-3.60067
icsd-5258-01-[FeSi2]	-3.5938	-3.58846
icsd-659829-01-[Al2Li3]	-3.5594	-3.56263
icsd-30446-01-[Fe2B]	-3.55578	-3.55578
icsd-655706-10-[Cu2Te(HT)]	-3.53866	-3.53926
icsd-239-10-[Cu3Se2]	-3.53228	-3.53305
icsd-59586-01-[Pd5Th3]	-3.51841	-3.5248
icsd-639879-10-[In5In4]	-3.37447	-3.38647
icsd-424636-10-[MnGa4]	-3.34723	-3.34633
icsd-639148-10-[NiHg4]	-3.34723	-3.34633
icsd-108762-10-[Hg4Pt]	-3.34723	-3.34633
icsd-639227-10-[Si2U3]	-3.34423	-3.33045
icsd-100654-01-[BiSe]	-3.25733	-3.25801
icsd-52294-01-[GeTe(supercell)]	-3.21869	-3.22102
icsd-639037-01-[HgIn]	-3.21869	-3.22102
icsd-659806-01-[GeTe(subcell)]	-3.21869	-3.22102
icsd-611618-01-[TiAs]	-3.21642	-3.2202
icsd-618702-01-[ScTe]	-3.21641	-3.22021
icsd-168897-01-[LaI]	-3.214	-3.21965
icsd-626692-01-[Nickeline-NiAs]	-3.21399	-3.21965
icsd-659856-01-[LiPt]	-3.20166	-3.19782
icsd-644708-01-[WC]	-3.20166	-3.19782
icsd-108707-01-[HgMn]	-3.188	-3.18478
icsd-59508-01-[AuCu]	-3.188	-3.18478
icsd-633467-01-[FeSe(tP2)]	-3.188	-3.18478
icsd-42428-01-[Fe3Pt]	-3.18788	-3.18477
icsd-106325-01-[BiIn]	-3.18786	-3.18477
icsd-102712-01-[CoU]	-3.15571	-3.14376
icsd-650527-01-[CsCl]	-3.15546	-3.14375
icsd-611457-01-[NbAs]	-3.12898	-3.13003
icsd-105636-01-[PbU]	-3.12898	-3.13003
icsd-618295-01-[MoC1-x]	-3.12176	-3.12135
icsd-106786-10-[Hg2Pt]	-3.11484	-3.12152
icsd-185626-10-[Al3Ni2]	-3.11098	-3.09183
icsd-16606-01-[Nb3Te4]	-3.08709	-3.12996
icsd-629406-01-[Cu4Ti3]	-3.07725	-3.06141
icsd-103775-01-[NaTl]	-3.06215	-3.04521
icsd-240119-01-[AlLi]	-3.06215	-3.04521
icsd-169457-10-[ZrH2]	-3.05233	-3.05107
icsd-638227-10-[Fluorite-CaF2]	-3.05228	-3.05105
icsd-248490-10-[Pt2Si]	-3.05227	-3.05105
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.97859	-2.96282
icsd-16606-10-[Nb3Te4]	-2.9477	-2.96113
icsd-635060-01-[Fersilicite-FeSi]	-2.945	-2.96265
icsd-73839-10-[Ni3S2]	-2.94273	-2.92541
icsd-239-01-[Cu3Se2]	-2.91767	-2.91846
icsd-262070-01-[AlLi(hP8)]	-2.91273	-2.91542
icsd-639879-01-[In5In4]	-2.89272	-2.89662
icsd-629380-01-[Al3Os2]	-2.85921	-2.86008
icsd-103995-10-[Ga3Ti2]	-2.82569	-2.83516
icsd-105726-10-[Pd5Ti3]	-2.77985	-2.78037
icsd-659829-10-[Al2Li3]	-2.75757	-2.77892
icsd-55492-01-[BaPt]	-2.72028	-2.7194
icsd-639227-01-[Si2U3]	-2.68823	-2.69242
icsd-58471-10-[CuZr2]	-2.64922	-2.64835
icsd-652553-01-[AlCr2-MoSi2]	-2.64915	-2.64835
icsd-58607-01-[Au2Ti]	-2.64913	-2.64834
icsd-69557-01-[CdI2(hP9)]	-2.62264	-2.61688
icsd-59586-10-[Pd5Th3]	-2.61056	-2.61208
icsd-185626-01-[Al3Ni2]	-2.56719	-2.57246
icsd-161109-01-[CoSn]	-2.52265	-2.50465
icsd-5258-10-[FeSi2]	-2.51464	-2.51148
icsd-181788-01-[NaCl]	-2.51108	-2.51051
icsd-42472-01-[CoO]	-2.51108	-2.51051
icsd-155842-01-[Co5Fe11]	-2.50817	-2.50714
icsd-161133-01-[Fe2Si(HT)]	-2.50277	-2.50363
icsd-105948-10-[InNi2]	-2.50277	-2.50363
icsd-30446-10-[Fe2B]	-2.47486	-2.47269
icsd-611176-10-[Fe2P]	-2.47189	-2.46711
icsd-625334-10-[Laves(2H)-MgZn2]	-2.40691	-2.41202
icsd-16504-10-[CrSi2]	-2.40421	-2.39713
icsd-246555-01-[Co2Nd]	-2.39397	-2.39467
icsd-610464-01-[PbClF/Cu2Sb]	-2.36696	-2.36552
icsd-409859-01-[La2Sb]	-2.32619	-2.32695
icsd-609153-10-[AlPt3]	-2.30099	-2.30366
icsd-648572-10-[CuInPt2]	-2.30093	-2.30369
icsd-181127-01-[Auricupride-AuCu3]	-2.30093	-2.30369
icsd-104506-10-[Ni3Sn]	-2.30092	-2.30101
icsd-260285-10-[UCl3]	-2.30092	-2.30101
icsd-99787-01-[Fe3Pt]	-2.30092	-2.30368
icsd-69199-10-[U3Si]	-2.30091	-2.30368
icsd-649037-10-[Ni3Ti]	-2.29982	-2.30081
icsd-635642-10-[Hg5Mn2]	-2.29555	-2.32166
icsd-73839-01-[Ni3S2]	-2.29093	-2.29694
icsd-416747-10-[Al3Zr]	-2.26072	-2.27581
icsd-640726-01-[CuSmP2]	-2.26072	-2.27581
icsd-643301-10-[Au3Cd]	-2.26065	-2.27581
icsd-188260-01-[Heusler-AlCu2Mn]	-2.24335	-2.24961
icsd-189695-10-[CuHg2Ti]	-2.24335	-2.24961
icsd-420250-10-[LiPd2Tl]	-2.24302	-2.24963
icsd-105191-10-[Al3Ti]	-2.24302	-2.24963
icsd-106786-01-[Hg2Pt]	-2.2159	-2.22869
icsd-655706-01-[Cu2Te(HT)]	-2.19707	-2.1948
icsd-167735-01-[Ru2B3]	-2.17245	-2.17576
icsd-635208-01-[CoGa3]	-2.12112	-2.1227
icsd-107998-01-[MoNi4]	-2.07425	-2.06826
icsd-150584-01-[Fe13Ge3]	-2.07042	-2.06448
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.99488	-1.99844
icsd-42773-01-[IrGe4]	-1.97616	-1.96278
icsd-105521-01-[Al5W]	-1.9699	-1.96882
icsd-638227-01-[Fluorite-CaF2]	-1.93701	-1.93787
icsd-169457-01-[ZrH2]	-1.937	-1.93784
icsd-248490-01-[Pt2Si]	-1.937	-1.93784
icsd-648748-01-[Pd4Se]	-1.93116	-1.92927
icsd-97006-01-[InMg2]	-1.81337	-1.82479
icsd-58745-10-[Fe6Ge6Mg]	-1.59215	-1.6115
icsd-639148-01-[NiHg4]	-1.55492	-1.54817
icsd-108762-01-[Hg4Pt]	-1.55492	-1.54817
icsd-424636-01-[MnGa4]	-1.55492	-1.54817

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.625	3.398	3.398	3.398	90.0	90.0	90.0
DFT	18.792	3.35	3.35	3.35	90.0	90.0	90.0

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

1	2	3	4	5	6
80.3	49.2	49.2	0.0	0.0	0.0
49.2	80.3	49.2	0.0	0.0	0.0
49.2	49.2	80.3	0.0	0.0	0.0
0.0	0.0	0.0	66.6	0.0	0.0
0.0	0.0	0.0	0.0	66.6	0.0
0.0	0.0	0.0	0.0	0.0	66.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.042	4.859	4.859	5.882	90.0	90.0	120.0
DFT	19.803	4.845	4.845	5.844	90.0	90.0	120.0

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

1	2	3	4	5	6
105.9	38.5	10.2	0.0	0.0	0.0
38.5	105.9	10.2	0.0	0.0	0.0
10.2	10.2	158.7	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	33.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.062	2.916	2.916	5.175	90.0	90.0	120.0
DFT	18.999	2.897	2.897	5.229	90.0	90.0	120.0

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

1	2	3	4	5	6
102.3	79.4	51.5	0.0	0.0	0.0
79.4	102.3	51.5	0.0	0.0	0.0
51.5	51.5	153.8	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
0.0	0.0	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.297	6.931	6.931	4.433	90.0	90.0	90.0
DFT	21.236	6.821	6.821	4.564	90.0	90.0	90.0

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

1	2	3	4	5	6
65.1	28.4	37.5	0.0	0.0	-18.5
28.4	65.1	37.5	0.0	0.0	18.5
37.5	37.5	71.2	0.0	0.0	0.0
0.0	0.0	0.0	38.2	0.0	0.0
0.0	0.0	0.0	0.0	38.2	0.0
-18.5	18.5	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.777	4.058	4.058	8.634	90.0	90.0	90.0
DFT	17.799	4.107	4.107	8.444	90.0	90.0	90.0

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

1	2	3	4	5	6
146.6	140.0	113.7	0.0	0.0	0.0
140.0	146.6	113.7	0.0	0.0	0.0
113.7	113.7	170.8	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	76.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.625	3.398	3.398	3.398	90.0	90.0	90.0
DFT	18.774	3.349	3.349	3.349	90.0	90.0	90.0

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

1	2	3	4	5	6
80.3	49.2	49.2	0.0	0.0	0.0
49.2	80.3	49.2	0.0	0.0	0.0
49.2	49.2	80.3	0.0	0.0	0.0
0.0	0.0	0.0	66.6	0.0	0.0
0.0	0.0	0.0	0.0	66.6	0.0
0.0	0.0	0.0	0.0	0.0	66.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.431	4.34	4.34	4.34	90.0	90.0	90.0
DFT	20.523	4.346	4.346	4.346	90.0	90.0	90.0

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

1	2	3	4	5	6
69.7	41.2	41.2	0.0	0.0	0.0
41.2	69.7	41.2	0.0	0.0	0.0
41.2	41.2	69.7	0.0	0.0	0.0
0.0	0.0	0.0	48.1	0.0	0.0
0.0	0.0	0.0	0.0	48.1	0.0
0.0	0.0	0.0	0.0	0.0	48.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.983	4.751	2.904	8.691	90.0	90.0	90.0
DFT	22.095	3.731	3.731	9.526	90.0	90.0	90.0

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

1	2	3	4	5	6
113.1	37.9	58.2	0.0	0.0	0.0
37.9	122.0	27.8	0.0	0.0	0.0
58.2	27.8	118.0	0.0	0.0	0.0
0.0	0.0	0.0	90789.3	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	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.771	4.07	4.07	17.164	90.0	90.0	90.0
DFT	17.753	4.125	4.125	16.691	90.0	90.0	90.0

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

1	2	3	4	5	6
142.1	137.0	119.5	0.0	0.0	0.0
137.0	142.1	119.5	0.0	0.0	0.0
119.5	119.5	148.8	0.0	0.0	0.0
0.0	0.0	0.0	57.0	0.0	0.0
0.0	0.0	0.0	0.0	57.0	0.0
0.0	0.0	0.0	0.0	0.0	68.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.895	5.419	5.419	5.419	90.0	90.0	90.0
DFT	19.512	5.384	5.384	5.384	90.0	90.0	90.0

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

1	2	3	4	5	6
508621.1	-254227.6	-254227.6	-23923.8	23906.8	0.0
-254227.6	508621.1	-254227.6	0.0	-23923.8	23906.8
-254227.6	-254227.6	508621.1	23906.8	0.0	-23923.8
-23923.8	0.0	23906.8	-95671.8	0.0	0.0
23906.8	-23923.8	0.0	0.0	-95668.0	0.0
0.0	23906.8	-23923.8	0.0	0.0	-95671.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.472	7.922	7.922	3.262	90.0	90.0	90.0
DFT	21.0	8.187	8.187	3.133	90.0	90.0	90.0

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

1	2	3	4	5	6
147661.1	73835.4	16961.7	0.0	0.0	-6.3
73835.4	66.9	50.3	0.0	0.0	0.0
16961.7	50.3	64.2	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.4	0.0
-6.3	0.0	0.0	0.0	0.0	14.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.437	6.191	6.191	4.925	90.0	90.0	120.0
DFT	20.459	6.191	6.191	4.93	90.0	90.0	120.0

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

1	2	3	4	5	6
89.2	35.4	22.5	0.0	0.0	0.0
35.4	89.2	22.5	0.0	0.0	0.0
22.5	22.5	102.6	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	26.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.626	2.842	14.245	8.282	90.0	90.0	90.0
DFT	18.631	2.81	14.566	8.193	90.0	90.0	90.0

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

1	2	3	4	5	6
174.0	67.4	62.8	0.0	0.0	0.0
67.4	130.3	62.4	0.0	0.0	0.0
62.8	62.4	152.5	0.0	0.0	0.0
0.0	0.0	0.0	31.3	0.0	0.0
0.0	0.0	0.0	0.0	-96036.7	0.0
0.0	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.389	4.591	2.879	8.349	90.0	90.0	90.0
DFT	19.513	3.978	3.978	7.398	90.0	90.0	90.0

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

1	2	3	4	5	6
152.6	74.0	68.4	0.0	0.0	0.0
74.0	184.4	58.9	0.0	0.0	0.0
68.4	58.9	164.5	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	46.4	0.0
0.0	0.0	0.0	0.0	0.0	35.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.841	5.94	5.94	4.671	90.0	90.0	120.0
DFT	17.833	5.898	5.898	4.736	90.0	90.0	120.0

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

1	2	3	4	5	6
176.8	150.5	118.7	0.0	0.0	0.0
150.5	176.8	118.7	0.0	0.0	0.0
118.7	118.7	217.4	0.0	0.0	0.0
0.0	0.0	0.0	39.2	0.0	0.0
0.0	0.0	0.0	0.0	39.2	0.0
0.0	0.0	0.0	0.0	0.0	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.796	5.893	5.893	9.469	90.0	90.0	120.0
DFT	17.804	5.884	5.884	9.5	90.0	90.0	120.0

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

1	2	3	4	5	6
166.9	144.9	104.5	0.0	0.0	0.0
144.9	166.9	104.5	0.0	0.0	0.0
104.5	104.5	200.4	0.0	0.0	0.0
0.0	0.0	0.0	29.8	0.0	0.0
0.0	0.0	0.0	0.0	29.8	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.495	8.542	8.542	2.919	90.0	90.0	120.0
DFT	20.377	8.541	8.541	2.903	90.0	90.0	120.0

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

1	2	3	4	5	6
107.8	43.6	26.4	0.0	0.0	0.0
43.6	107.8	26.4	0.0	0.0	0.0
26.4	26.4	100.9	0.0	0.0	0.0
0.0	0.0	0.0	-1.0	0.0	0.0
0.0	0.0	0.0	0.0	-1.0	0.0
0.0	0.0	0.0	0.0	0.0	32.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.85	7.361	7.361	3.294	90.0	90.0	90.0
DFT	17.893	6.936	6.936	3.719	90.0	90.0	90.0

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

1	2	3	4	5	6
173.0	77.8	122.9	0.0	0.0	15.0
77.8	173.0	122.9	0.0	0.0	-15.0
122.9	122.9	139.1	0.0	0.0	0.0
0.0	0.0	0.0	51.2	0.0	0.0
0.0	0.0	0.0	0.0	51.2	0.0
15.0	-15.0	0.0	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.34	5.284	5.284	10.094	90.0	90.0	120.0
DFT	20.487	5.681	5.681	8.795	90.0	90.0	120.0

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

1	2	3	4	5	6
75.5	66.4	42.4	0.0	0.0	0.0
66.4	75.5	42.4	0.0	0.0	0.0
42.4	42.4	127.3	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.394	5.085	5.085	7.393	90.0	90.0	120.0
DFT	18.448	5.124	5.124	7.301	90.0	90.0	120.0

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

1	2	3	4	5	6
130.0	70.6	48.8	0.0	0.0	0.0
70.6	130.0	48.8	0.0	0.0	0.0
48.8	48.8	175.1	0.0	0.0	0.0
0.0	0.0	0.0	-130.3	0.0	0.0
0.0	0.0	0.0	0.0	-130.3	0.0
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.883	6.59	6.59	6.59	90.0	90.0	90.0
DFT	17.797	6.579	6.579	6.579	90.0	90.0	90.0

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

1	2	3	4	5	6
35.6	61.2	61.2	0.0	0.0	0.0
61.2	35.6	61.2	0.0	0.0	0.0
61.2	61.2	35.6	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 (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.013	4.712	4.712	5.622	90.0	90.0	120.0
DFT	18.224	4.691	4.691	5.738	90.0	90.0	120.0

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

1	2	3	4	5	6
149.0	116.3	83.5	0.0	0.0	0.0
116.3	149.0	83.5	0.0	0.0	0.0
83.5	83.5	267.6	0.0	0.0	0.0
0.0	0.0	0.0	24.8	0.0	0.0
0.0	0.0	0.0	0.0	24.8	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.752	4.141	4.141	4.141	90.0	90.0	90.0
DFT	17.759	4.142	4.142	4.142	90.0	90.0	90.0

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

1	2	3	4	5	6
132.1	127.6	127.6	0.0	0.0	0.0
127.6	132.1	127.6	0.0	0.0	0.0
127.6	127.6	132.1	0.0	0.0	0.0
0.0	0.0	0.0	54.6	0.0	0.0
0.0	0.0	0.0	0.0	54.6	0.0
0.0	0.0	0.0	0.0	0.0	54.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.989	2.915	2.915	10.318	90.0	90.0	120.0
DFT	19.018	2.912	2.912	10.358	90.0	90.0	120.0

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

1	2	3	4	5	6
113.8	79.9	56.7	0.0	0.0	0.0
79.9	113.9	56.7	0.0	0.0	0.0
56.7	56.7	192.1	0.0	0.0	0.0
0.0	0.0	0.0	22.8	0.0	0.0
0.0	0.0	0.0	0.0	22.8	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	19.949	4.832	4.832	6.834	90.0	90.0	90.0
DFT	20.45	4.877	4.877	6.879	90.0	90.0	90.0

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

1	2	3	4	5	6
105.1	-4.3	44.6	0.0	0.0	0.0
-4.3	105.1	44.6	0.0	0.0	0.0
44.6	44.6	56.3	0.0	0.0	0.0
0.0	0.0	0.0	54.7	0.0	0.0
0.0	0.0	0.0	0.0	54.7	0.0
0.0	0.0	0.0	0.0	0.0	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.729	7.85	7.85	3.039	90.0	90.0	90.0
DFT	18.924	7.77	7.77	3.135	90.0	90.0	90.0

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

1	2	3	4	5	6
111434.9	120.4	-40416.7	0.0	0.0	-55689.5
120.4	-111255.6	40594.7	0.0	0.0	-55655.8
-40416.7	40594.7	164.9	0.0	0.0	40505.7
0.0	0.0	0.0	54.4	0.0	0.0
0.0	0.0	0.0	0.0	54.4	0.0
-55689.5	-55655.8	40505.7	0.0	0.0	24.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.696	5.463	5.463	9.145	90.0	90.0	120.0
DFT	19.069	5.407	5.407	9.038	90.0	90.0	120.0

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

1	2	3	4	5	6
100.4	46.5	55.0	0.0	0.0	0.0
46.5	100.4	55.0	0.0	0.0	0.0
55.0	55.0	134.8	0.0	0.0	0.0
0.0	0.0	0.0	34.7	0.0	0.0
0.0	0.0	0.0	0.0	34.7	0.0
0.0	0.0	0.0	0.0	0.0	26.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.791	5.27	5.27	7.781	90.0	90.0	120.0
DFT	20.506	5.237	5.237	7.77	90.0	90.0	120.0

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

1	2	3	4	5	6
73.6	45.3	26.2	0.0	0.0	0.0
45.3	73.6	26.2	0.0	0.0	0.0
26.2	26.2	145.3	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	6.9
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	6.9	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.91	6.83	6.83	6.83	90.0	90.0	90.0
DFT	19.373	6.768	6.768	6.768	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	50.0	50.0	0.0	0.0	0.0
50.0	36.2	50.0	0.0	0.0	0.0
50.0	50.0	36.2	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.453	6.163	6.163	9.948	90.0	90.0	120.0
DFT	20.505	6.158	6.158	9.99	90.0	90.0	120.0

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

1	2	3	4	5	6
91.5	37.3	21.0	0.0	0.0	0.0
37.3	91.5	21.0	0.0	0.0	0.0
21.0	21.0	108.4	0.0	0.0	0.0
0.0	0.0	0.0	29.9	0.0	0.0
0.0	0.0	0.0	0.0	29.9	0.0
0.0	0.0	0.0	0.0	0.0	27.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.693	4.347	4.347	17.518	90.0	90.0	90.0
DFT	20.521	4.575	4.575	15.684	90.0	90.0	90.0

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

1	2	3	4	5	6
67.1	40.5	39.5	0.0	0.0	0.0
40.5	67.1	39.5	0.0	0.0	0.0
39.5	39.5	52.5	0.0	0.0	0.0
0.0	0.0	0.0	42.6	0.0	0.0
0.0	0.0	0.0	0.0	42.6	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.118	2.893	2.893	4.57	90.0	90.0	90.0
DFT	19.005	2.906	2.906	4.501	90.0	90.0	90.0

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

1	2	3	4	5	6
150.4	53.7	71.6	0.0	0.0	0.0
53.7	150.4	71.6	0.0	0.0	0.0
71.6	71.6	99.7	0.0	0.0	0.0
0.0	0.0	0.0	50.9	0.0	0.0
0.0	0.0	0.0	0.0	50.9	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.949	6.834	6.834	6.834	90.0	90.0	90.0
DFT	20.402	6.885	6.885	6.885	90.0	90.0	90.0

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

1	2	3	4	5	6
56.3	44.6	44.6	0.0	0.0	0.0
44.6	56.3	44.6	0.0	0.0	0.0
44.6	44.6	56.3	0.0	0.0	0.0
0.0	0.0	0.0	54.7	0.0	0.0
0.0	0.0	0.0	0.0	54.7	0.0
0.0	0.0	0.0	0.0	0.0	54.7