gtinv-182 (Ga-Sn-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	Ga
1.0	0.0	Sn

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]	-3.06077	-3.06015
icsd-105521-10-[Al5W]	-3.0321	-3.03294
icsd-107998-10-[MoNi4]	-3.0216	-3.02103
icsd-150584-10-[Fe13Ge3]	-3.01657	-3.01182
icsd-648748-10-[Pd4Se]	-3.01162	-3.01092
icsd-42773-10-[IrGe4]	-3.00993	-3.00442
icsd-105191-01-[Al3Ti]	-2.99433	-2.99338
icsd-420250-01-[LiPd2Tl]	-2.99433	-2.99338
icsd-609153-01-[AlPt3]	-2.99377	-2.99303
icsd-69199-01-[U3Si]	-2.99377	-2.99328
icsd-181127-10-[Auricupride-AuCu3]	-2.99376	-2.9925
icsd-99787-10-[Fe3Pt]	-2.99376	-2.9925
icsd-648572-01-[CuInPt2]	-2.99376	-2.9925
icsd-416747-01-[Al3Zr]	-2.99299	-2.99384
icsd-643301-01-[Au3Cd]	-2.99299	-2.99384
icsd-640726-10-[CuSmP2]	-2.99298	-2.99384
icsd-649037-01-[Ni3Ti]	-2.99196	-2.99065
icsd-260285-01-[UCl3]	-2.99048	-2.98917
icsd-104506-01-[Ni3Sn]	-2.99014	-2.98967
icsd-167735-10-[Ru2B3]	-2.97673	-2.97733
icsd-58745-01-[Fe6Ge6Mg]	-2.97603	-2.99018
icsd-189695-01-[CuHg2Ti]	-2.97529	-2.97837
icsd-188260-10-[Heusler-AlCu2Mn]	-2.97525	-2.97836
icsd-635642-01-[Hg5Mn2]	-2.97459	-2.97485
icsd-155842-10-[Co5Fe11]	-2.96087	-2.95839
icsd-652553-10-[AlCr2-MoSi2]	-2.95568	-2.95554
icsd-58471-01-[CuZr2]	-2.95558	-2.955
icsd-58607-10-[Au2Ti]	-2.95556	-2.95508
icsd-30446-01-[Fe2B]	-2.93972	-2.9398
icsd-5258-01-[FeSi2]	-2.93936	-2.93895
icsd-16504-01-[CrSi2]	-2.93906	-2.93771
icsd-69557-10-[CdI2(hP9)]	-2.93825	-2.93881
icsd-611176-01-[Fe2P]	-2.93564	-2.93917
icsd-161133-10-[Fe2Si(HT)]	-2.93433	-2.93239
icsd-105948-01-[InNi2]	-2.93433	-2.93239
icsd-105726-01-[Pd5Ti3]	-2.9342	-2.93456
icsd-59586-01-[Pd5Th3]	-2.93159	-2.93212
icsd-655706-10-[Cu2Te(HT)]	-2.92995	-2.92853
icsd-629380-10-[Al3Os2]	-2.92133	-2.92202
icsd-103995-01-[Ga3Ti2]	-2.91518	-2.91667
icsd-248490-10-[Pt2Si]	-2.91002	-2.9097
icsd-169457-10-[ZrH2]	-2.90996	-2.90974
icsd-638227-10-[Fluorite-CaF2]	-2.90996	-2.90976
icsd-239-10-[Cu3Se2]	-2.90803	-2.90822
icsd-409859-10-[La2Sb]	-2.90793	-2.90885
icsd-610464-10-[PbClF/Cu2Sb]	-2.90788	-2.90772
icsd-629406-10-[Cu4Ti3]	-2.90296	-2.90476
icsd-659829-01-[Al2Li3]	-2.90263	-2.90104
icsd-639227-10-[Si2U3]	-2.90138	-2.90176
icsd-639148-10-[NiHg4]	-2.89947	-2.90143
icsd-108762-10-[Hg4Pt]	-2.89947	-2.90143
icsd-424636-10-[MnGa4]	-2.89947	-2.90143
icsd-106786-10-[Hg2Pt]	-2.89365	-2.89372
icsd-635208-10-[CoGa3]	-2.88669	-2.88639
icsd-639879-10-[In5In4]	-2.88405	-2.88418
icsd-185626-10-[Al3Ni2]	-2.88257	-2.8843
icsd-106325-01-[BiIn]	-2.86612	-2.86583
icsd-42428-01-[Fe3Pt]	-2.86568	-2.86737
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.86471	-2.8646
icsd-102712-01-[CoU]	-2.86102	-2.85833
icsd-633467-01-[FeSe(tP2)]	-2.86045	-2.85973
icsd-59508-01-[AuCu]	-2.86044	-2.85973
icsd-108707-01-[HgMn]	-2.86044	-2.85973
icsd-650527-01-[CsCl]	-2.85906	-2.8582
icsd-611457-01-[NbAs]	-2.8589	-2.85811
icsd-105636-01-[PbU]	-2.8589	-2.85811
icsd-16606-01-[Nb3Te4]	-2.85376	-2.85633
icsd-618295-01-[MoC1-x]	-2.85175	-2.85168
icsd-100654-01-[BiSe]	-2.84499	-2.84523
icsd-635060-01-[Fersilicite-FeSi]	-2.84326	-2.84305
icsd-659806-01-[GeTe(subcell)]	-2.84212	-2.84175
icsd-639037-01-[HgIn]	-2.84212	-2.84175
icsd-52294-01-[GeTe(supercell)]	-2.84212	-2.84175
icsd-73839-10-[Ni3S2]	-2.84156	-2.84145
icsd-168897-01-[LaI]	-2.84144	-2.8417
icsd-626692-01-[Nickeline-NiAs]	-2.84144	-2.8417
icsd-618702-01-[ScTe]	-2.84118	-2.84143
icsd-611618-01-[TiAs]	-2.84118	-2.84143
icsd-103775-01-[NaTl]	-2.84096	-2.84076
icsd-240119-01-[AlLi]	-2.84096	-2.84154
icsd-181788-01-[NaCl]	-2.83249	-2.83326
icsd-42472-01-[CoO]	-2.83249	-2.8325
icsd-629406-01-[Cu4Ti3]	-2.82934	-2.82941
icsd-644708-01-[WC]	-2.82872	-2.82761
icsd-659856-01-[LiPt]	-2.82871	-2.8276
icsd-55492-01-[BaPt]	-2.82312	-2.82348
icsd-625334-01-[Laves(2H)-MgZn2]	-2.82255	-2.82276
icsd-639879-01-[In5In4]	-2.81707	-2.81746
icsd-16606-10-[Nb3Te4]	-2.8164	-2.81419
icsd-629380-01-[Al3Os2]	-2.81401	-2.81389
icsd-103995-10-[Ga3Ti2]	-2.81328	-2.81447
icsd-239-01-[Cu3Se2]	-2.80844	-2.80814
icsd-659829-10-[Al2Li3]	-2.79907	-2.80334
icsd-185626-01-[Al3Ni2]	-2.79792	-2.7983
icsd-246555-10-[Co2Nd]	-2.79499	-2.7961
icsd-105726-10-[Pd5Ti3]	-2.79372	-2.79428
icsd-610464-01-[PbClF/Cu2Sb]	-2.78568	-2.78559
icsd-59586-10-[Pd5Th3]	-2.78447	-2.78442
icsd-409859-01-[La2Sb]	-2.78276	-2.7829
icsd-73839-01-[Ni3S2]	-2.77678	-2.77756
icsd-58471-10-[CuZr2]	-2.77262	-2.77288
icsd-652553-01-[AlCr2-MoSi2]	-2.77255	-2.77288
icsd-58607-01-[Au2Ti]	-2.77243	-2.77324
icsd-625334-10-[Laves(2H)-MgZn2]	-2.77215	-2.77194
icsd-105948-10-[InNi2]	-2.76745	-2.76734
icsd-161133-01-[Fe2Si(HT)]	-2.76745	-2.76734
icsd-246555-01-[Co2Nd]	-2.76711	-2.76679
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.76687	-2.76644
icsd-16504-10-[CrSi2]	-2.76547	-2.7654
icsd-161109-01-[CoSn]	-2.76292	-2.76215
icsd-69557-01-[CdI2(hP9)]	-2.76234	-2.7625
icsd-611176-10-[Fe2P]	-2.75549	-2.75493
icsd-155842-01-[Co5Fe11]	-2.75481	-2.7528
icsd-262070-01-[AlLi(hP8)]	-2.75417	-2.75314
icsd-639227-01-[Si2U3]	-2.74321	-2.74394
icsd-420250-10-[LiPd2Tl]	-2.73201	-2.73196
icsd-105191-10-[Al3Ti]	-2.73197	-2.73196
icsd-655706-01-[Cu2Te(HT)]	-2.73173	-2.73046
icsd-643301-10-[Au3Cd]	-2.73087	-2.73188
icsd-649037-10-[Ni3Ti]	-2.73073	-2.73205
icsd-640726-01-[CuSmP2]	-2.73063	-2.73184
icsd-416747-10-[Al3Zr]	-2.73062	-2.73183
icsd-69199-10-[U3Si]	-2.73023	-2.73018
icsd-609153-10-[AlPt3]	-2.73019	-2.73006
icsd-648572-10-[CuInPt2]	-2.73018	-2.72916
icsd-181127-01-[Auricupride-AuCu3]	-2.73018	-2.72916
icsd-99787-01-[Fe3Pt]	-2.73018	-2.72916
icsd-638227-01-[Fluorite-CaF2]	-2.72973	-2.72993
icsd-248490-01-[Pt2Si]	-2.72973	-2.72964
icsd-169457-01-[ZrH2]	-2.72971	-2.72963
icsd-104506-10-[Ni3Sn]	-2.72899	-2.72834
icsd-260285-10-[UCl3]	-2.7289	-2.72835
icsd-189695-10-[CuHg2Ti]	-2.72581	-2.72401
icsd-188260-01-[Heusler-AlCu2Mn]	-2.72581	-2.72401
icsd-106786-01-[Hg2Pt]	-2.72542	-2.72544
icsd-30446-10-[Fe2B]	-2.71728	-2.71854
icsd-635642-10-[Hg5Mn2]	-2.71373	-2.71369
icsd-107998-01-[MoNi4]	-2.71041	-2.71071
icsd-5258-10-[FeSi2]	-2.70502	-2.70449
icsd-150584-01-[Fe13Ge3]	-2.69293	-2.69578
icsd-167735-01-[Ru2B3]	-2.68719	-2.68969
icsd-105521-01-[Al5W]	-2.68221	-2.68285
icsd-648748-01-[Pd4Se]	-2.67427	-2.67438
icsd-42773-01-[IrGe4]	-2.67422	-2.67942
icsd-97006-01-[InMg2]	-2.6558	-2.65592
icsd-58745-10-[Fe6Ge6Mg]	-2.61637	-2.61908
icsd-635208-01-[CoGa3]	-2.57623	-2.57554
icsd-639148-01-[NiHg4]	-2.36043	-2.36021
icsd-108762-01-[Hg4Pt]	-2.36043	-2.36021
icsd-424636-01-[MnGa4]	-2.36043	-2.36021

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.73	6.553	6.553	8.9	90.0	90.0	96.58
DFT	23.64	7.232	7.232	7.232	90.0	90.0	90.0

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

1	2	3	4	5	6
67.7	34.6	35.0	0.0	0.0	0.8
34.6	67.4	34.6	0.0	0.0	-2.2
35.0	34.6	45.7	0.0	0.0	-1.5
0.0	0.0	0.0	11.5	3.6	0.0
0.0	0.0	0.0	3.6	10.7	0.0
0.8	-2.2	-1.5	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.477	4.822	5.277	6.398	90.08	83.51	123.27
DFT	22.34	5.081	5.081	5.996	90.0	90.0	120.0

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

1	2	3	4	5	6
51.3	46.5	46.2	0.6	-2.6	2.0
46.5	53.5	40.6	-3.8	-2.1	-4.4
46.2	40.6	56.7	-0.4	-0.6	6.4
0.6	-3.8	-0.4	4.9	2.6	0.4
-2.6	-2.1	-0.6	2.6	7.2	2.1
2.0	-4.4	6.4	0.4	2.1	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.502	3.311	3.311	4.3	90.0	90.0	94.49
DFT	23.942	3.305	3.305	5.063	90.0	90.0	120.0

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

1	2	3	4	5	6
75.7	39.7	45.0	0.0	0.0	1.7
39.7	75.9	45.0	0.0	0.0	-0.9
45.0	45.0	51.6	0.0	0.0	0.2
0.0	0.0	0.0	14.1	2.8	0.0
0.0	0.0	0.0	2.8	13.6	0.0
1.7	-0.9	0.2	0.0	0.0	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.813	7.544	7.544	3.657	90.0	90.0	90.0
DFT	20.955	7.221	7.221	4.019	90.0	90.0	90.0

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

1	2	3	4	5	6
53.1	47.7	52.2	0.0	0.0	0.7
47.7	53.1	52.2	0.0	0.0	-0.7
52.2	52.2	57.5	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
0.7	-0.7	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.005	4.62	4.62	9.749	90.0	90.0	90.0
DFT	25.99	4.694	4.694	9.438	90.0	90.0	90.0

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

1	2	3	4	5	6
45.2	46.4	42.1	0.0	0.0	0.0
46.4	45.2	42.1	0.0	0.0	0.0
42.1	42.1	49.0	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	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.636	3.616	3.616	3.616	90.0	90.0	90.0
DFT	23.552	3.612	3.612	3.612	90.0	90.0	90.0

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

1	2	3	4	5	6
33.4	44.7	44.7	0.0	0.0	0.0
44.7	33.4	44.7	0.0	0.0	0.0
44.7	44.7	33.4	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.492	4.413	4.413	4.413	90.0	90.0	90.0
DFT	21.52	4.415	4.415	4.415	90.0	90.0	90.0

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

1	2	3	4	5	6
46.3	42.7	42.7	0.0	0.0	0.0
42.7	46.3	42.7	0.0	0.0	0.0
42.7	42.7	46.3	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.185	4.102	4.102	7.91	90.0	90.0	90.0
DFT	22.125	4.097	4.097	7.909	90.0	90.0	90.0

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

1	2	3	4	5	6
61.3	46.8	47.9	0.0	0.0	0.0
46.8	61.3	47.9	0.0	0.0	0.0
47.9	47.9	64.9	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	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.094	4.303	4.97	19.523	90.0	90.0	90.0
DFT	26.071	4.68	4.68	19.048	90.0	90.0	90.0

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

1	2	3	4	5	6
52.5	46.7	43.7	0.0	0.0	0.0
46.7	53.0	42.0	0.0	0.0	0.0
43.7	42.0	47.0	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.82	5.189	5.758	6.377	90.0	90.0	90.0
DFT	23.853	5.757	5.757	5.757	90.0	90.0	90.0

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

1	2	3	4	5	6
76.5	19.9	70.0	0.0	0.0	0.0
19.9	120.3	26.7	0.0	0.0	0.0
70.0	26.7	77.0	0.0	0.0	0.0
0.0	0.0	0.0	20.1	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	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.805	11.764	6.154	3.15	90.0	90.0	90.0
DFT	23.828	8.372	8.372	3.4	90.0	90.0	90.0

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

1	2	3	4	5	6
50.3	41.4	34.9	0.0	0.0	0.0
41.4	61.5	22.0	0.0	0.0	0.0
34.9	22.0	66.7	0.0	0.0	0.0
0.0	0.0	0.0	6.0	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.441	6.5	10.671	5.183	76.1	97.56	84.67
DFT	21.481	6.308	10.835	5.029	90.0	90.0	90.0

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

1	2	3	4	5	6
55.9	37.8	44.3	0.3	2.0	-1.4
37.8	55.7	37.6	-1.8	-1.2	1.4
44.3	37.6	67.7	-0.4	0.2	4.7
0.3	-1.8	-0.4	5.2	-0.9	-0.2
2.0	-1.2	0.2	-0.9	3.9	-1.9
-1.4	1.4	4.7	-0.2	-1.9	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.599	3.312	15.706	8.859	90.0	90.0	90.0
DFT	25.228	3.418	15.789	8.414	90.0	90.0	90.0

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

1	2	3	4	5	6
54.8	38.5	36.9	0.0	0.0	0.0
38.5	59.7	39.2	0.0	0.0	0.0
36.9	39.2	50.0	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	-265.3	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.505	4.345	4.345	8.107	90.0	90.0	90.0
DFT	25.739	4.375	4.375	8.068	90.0	90.0	90.0

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

1	2	3	4	5	6
-6326.0	6419.7	43.2	0.0	0.0	0.0
6419.7	-6326.0	43.2	0.0	0.0	0.0
43.2	43.2	73.2	0.0	0.0	0.0
0.0	0.0	0.0	-17307.8	0.0	0.0
0.0	0.0	0.0	0.0	-17307.8	0.0
0.0	0.0	0.0	0.0	0.0	31.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.053	6.65	11.518	5.442	90.0	90.0	90.0
DFT	25.739	6.617	11.404	5.457	90.0	90.0	90.0

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

1	2	3	4	5	6
54.6	49.2	37.0	0.0	0.0	0.0
49.2	54.6	37.0	0.0	0.0	0.0
37.0	37.0	61.7	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.039	6.652	6.652	10.872	90.0	90.0	120.0
DFT	25.951	6.647	6.647	10.85	90.0	90.0	120.0

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

1	2	3	4	5	6
49.1	49.0	35.7	0.0	0.0	0.0
49.0	47.8	35.2	0.0	0.0	0.0
35.7	35.2	64.0	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	-0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.509	3.145	11.103	11.604	90.0	90.0	90.0
DFT	22.698	3.137	14.971	8.7	90.0	90.0	90.0

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

1	2	3	4	5	6
69.6	35.8	32.7	0.0	0.0	0.0
35.8	52.6	47.5	0.0	0.0	0.0
32.7	47.5	53.9	0.0	0.0	0.0
0.0	0.0	0.0	19.4	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.376	7.77	7.77	4.369	90.0	90.0	90.0
DFT	26.356	7.609	7.609	4.553	90.0	90.0	90.0

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

1	2	3	4	5	6
52.2	43.4	44.8	0.0	0.0	-1.2
43.4	52.2	44.8	0.0	0.0	1.2
44.8	44.8	48.2	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
-1.2	1.2	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.981	5.682	5.682	9.434	90.0	90.0	120.0
DFT	22.001	5.78	5.78	9.125	90.0	90.0	120.0

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

1	2	3	4	5	6
58.7	45.7	41.4	2943.5	0.0	0.0
45.7	58.7	41.4	8566.1	0.0	0.0
41.4	41.4	54.7	7502.7	0.0	0.0
2943.5	8566.1	7502.7	5.0	0.0	-1785.3
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	-1785.3	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.221	5.647	5.647	8.22	90.0	90.0	120.0
DFT	25.287	5.65	5.65	8.232	90.0	90.0	120.0

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

1	2	3	4	5	6
57.7	44.5	37.1	0.0	0.0	0.0
44.5	57.7	37.1	0.0	0.0	0.0
37.1	37.1	69.7	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	3.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.214	7.485	7.485	7.485	90.0	90.0	90.0
DFT	25.818	7.448	7.448	7.448	90.0	90.0	90.0

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

1	2	3	4	5	6
40.9	51.1	51.1	0.0	0.0	0.0
51.1	40.9	51.1	0.0	0.0	0.0
51.1	51.1	40.9	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.956	5.218	5.218	6.351	90.0	90.0	120.0
DFT	25.002	5.227	5.227	6.339	90.0	90.0	120.0

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

1	2	3	4	5	6
61.7	48.1	37.4	0.0	0.0	0.0
48.1	61.7	37.4	0.0	0.0	0.0
37.4	37.4	66.7	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.02	4.704	4.704	4.704	90.0	90.0	90.0
DFT	25.997	4.702	4.702	4.702	90.0	90.0	90.0

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

1	2	3	4	5	6
42.2	43.5	43.5	0.0	0.0	0.0
43.5	42.2	43.5	0.0	0.0	0.0
43.5	43.5	42.2	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.962	3.359	3.359	9.81	90.0	90.0	120.0
DFT	24.043	3.339	3.339	9.961	90.0	90.0	120.0

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

1	2	3	4	5	6
45.3	39.4	38.1	0.0	0.0	0.0
39.4	45.3	38.1	0.0	0.0	0.0
38.1	38.1	56.6	0.0	0.0	0.0
0.0	0.0	0.0	8.3	0.0	0.0
0.0	0.0	0.0	0.0	8.3	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.381	4.532	4.532	8.326	90.0	90.0	90.0
DFT	21.518	4.325	4.325	9.204	90.0	90.0	90.0

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

1	2	3	4	5	6
58.9	58.4	50.0	0.0	0.0	0.0
58.4	58.9	50.0	0.0	0.0	0.0
50.0	50.0	52.0	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.621	7.825	7.825	4.021	90.0	90.0	90.0
DFT	24.575	7.771	7.771	4.07	90.0	90.0	90.0

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

1	2	3	4	5	6
47.5	46.8	47.8	0.0	0.0	0.0
46.8	47.5	47.8	0.0	0.0	0.0
47.8	47.8	55.2	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.29	7.239	7.239	6.952	90.0	90.0	120.0
DFT	28.084	6.511	6.511	9.178	90.0	90.0	120.0

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

1	2	3	4	5	6
54.2	47.4	40.6	0.0	0.0	0.0
47.4	54.2	40.6	0.0	0.0	0.0
40.6	40.6	45.2	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.271	5.412	5.412	7.903	90.0	90.0	120.0
DFT	22.378	5.384	5.384	8.023	90.0	90.0	120.0

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

1	2	3	4	5	6
60.1	53.7	41.8	0.0	0.0	0.0
53.7	60.1	41.8	0.0	0.0	0.0
41.8	41.8	62.6	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.066	7.275	7.275	7.275	90.0	90.0	90.0
DFT	24.062	7.275	7.275	7.275	90.0	90.0	90.0

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

1	2	3	4	5	6
42.6	40.9	40.9	0.0	0.0	0.0
40.9	42.6	40.9	0.0	0.0	0.0
40.9	40.9	42.6	0.0	0.0	0.0
0.0	0.0	0.0	5.5	0.0	0.0
0.0	0.0	0.0	0.0	5.5	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.454	6.236	6.236	10.194	90.0	90.0	120.0
DFT	21.521	6.262	6.262	10.139	90.0	90.0	120.0

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

1	2	3	4	5	6
52.3	46.5	38.9	0.0	0.0	0.0
46.5	52.3	38.9	0.0	0.0	0.0
38.9	38.9	57.0	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.563	4.537	4.537	16.764	90.0	90.0	90.0
DFT	21.536	4.307	4.307	18.579	90.0	90.0	90.0

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

1	2	3	4	5	6
49.3	50.5	46.8	0.0	0.0	0.0
50.5	49.3	46.8	0.0	0.0	0.0
46.8	46.8	51.4	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	3.6	0.0
0.0	0.0	0.0	0.0	0.0	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.586	3.733	3.733	3.385	90.0	90.0	90.0
DFT	23.49	3.706	3.706	3.421	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	49.2	45.7	0.0	0.0	0.0
49.2	43.3	45.7	0.0	0.0	0.0
45.7	45.7	61.2	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	19.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.194	6.973	6.973	6.973	90.0	90.0	90.0
DFT	21.677	7.026	7.026	7.026	90.0	90.0	90.0

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

1	2	3	4	5	6
35.5	46.3	46.3	0.0	0.0	0.0
46.3	35.5	46.3	0.0	0.0	0.0
46.3	46.3	35.5	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	7.8