gtinv-257 (Li-Ba-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	Li
1.0	0.0	Ba

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]	-1.80226	-1.8043
icsd-107998-10-[MoNi4]	-1.78285	-1.78336
icsd-652553-10-[AlCr2-MoSi2]	-1.75734	-1.75756
icsd-58471-01-[CuZr2]	-1.75733	-1.75755
icsd-58607-10-[Au2Ti]	-1.75731	-1.75757
icsd-648748-10-[Pd4Se]	-1.75347	-1.75439
icsd-30446-01-[Fe2B]	-1.75306	-1.75295
icsd-167735-10-[Ru2B3]	-1.74503	-1.74589
icsd-105726-01-[Pd5Ti3]	-1.74208	-1.74217
icsd-105521-10-[Al5W]	-1.74195	-1.74227
icsd-639227-10-[Si2U3]	-1.74071	-1.7459
icsd-42773-10-[IrGe4]	-1.73547	-1.72741
icsd-629380-10-[Al3Os2]	-1.73297	-1.7331
icsd-611176-01-[Fe2P]	-1.73177	-1.74112
icsd-150584-10-[Fe13Ge3]	-1.72571	-1.72924
icsd-629406-10-[Cu4Ti3]	-1.71976	-1.72029
icsd-161133-10-[Fe2Si(HT)]	-1.7157	-1.71582
icsd-105948-01-[InNi2]	-1.7157	-1.71582
icsd-103995-01-[Ga3Ti2]	-1.71543	-1.71582
icsd-104506-01-[Ni3Sn]	-1.71075	-1.71139
icsd-260285-01-[UCl3]	-1.71074	-1.71139
icsd-635208-10-[CoGa3]	-1.71055	-1.7208
icsd-649037-01-[Ni3Ti]	-1.70952	-1.70689
icsd-155842-10-[Co5Fe11]	-1.70861	-1.7029
icsd-69199-01-[U3Si]	-1.70599	-1.70644
icsd-609153-01-[AlPt3]	-1.70597	-1.70644
icsd-99787-10-[Fe3Pt]	-1.70596	-1.70643
icsd-648572-01-[CuInPt2]	-1.70596	-1.70643
icsd-181127-10-[Auricupride-AuCu3]	-1.70595	-1.70643
icsd-650527-01-[CsCl]	-1.70231	-1.70163
icsd-106325-01-[BiIn]	-1.70228	-1.70164
icsd-59508-01-[AuCu]	-1.70227	-1.70162
icsd-633467-01-[FeSe(tP2)]	-1.70227	-1.70162
icsd-108707-01-[HgMn]	-1.70227	-1.70162
icsd-42428-01-[Fe3Pt]	-1.70226	-1.70163
icsd-416747-01-[Al3Zr]	-1.70218	-1.70091
icsd-640726-10-[CuSmP2]	-1.70218	-1.70091
icsd-102712-01-[CoU]	-1.70218	-1.70153
icsd-643301-01-[Au3Cd]	-1.70216	-1.70091
icsd-610464-10-[PbClF/Cu2Sb]	-1.70187	-1.70595
icsd-409859-10-[La2Sb]	-1.70032	-1.70854
icsd-639879-10-[In5In4]	-1.6974	-1.69765
icsd-420250-01-[LiPd2Tl]	-1.69386	-1.69419
icsd-105191-01-[Al3Ti]	-1.69384	-1.69418
icsd-625334-10-[Laves(2H)-MgZn2]	-1.68494	-1.68437
icsd-629406-01-[Cu4Ti3]	-1.67914	-1.67925
icsd-189695-01-[CuHg2Ti]	-1.67914	-1.67737
icsd-188260-10-[Heusler-AlCu2Mn]	-1.67913	-1.67737
icsd-59586-01-[Pd5Th3]	-1.67718	-1.67774
icsd-246555-01-[Co2Nd]	-1.67141	-1.67196
icsd-629380-01-[Al3Os2]	-1.66934	-1.66938
icsd-639879-01-[In5In4]	-1.66412	-1.66404
icsd-105726-10-[Pd5Ti3]	-1.66265	-1.6628
icsd-239-10-[Cu3Se2]	-1.66226	-1.66254
icsd-635642-01-[Hg5Mn2]	-1.66224	-1.66097
icsd-610464-01-[PbClF/Cu2Sb]	-1.66172	-1.66162
icsd-103995-10-[Ga3Ti2]	-1.65886	-1.65839
icsd-69557-10-[CdI2(hP9)]	-1.6556	-1.65625
icsd-58607-01-[Au2Ti]	-1.65554	-1.65578
icsd-652553-01-[AlCr2-MoSi2]	-1.65554	-1.65576
icsd-58471-10-[CuZr2]	-1.65553	-1.65576
icsd-16606-01-[Nb3Te4]	-1.65527	-1.65918
icsd-185626-01-[Al3Ni2]	-1.65517	-1.65539
icsd-185626-10-[Al3Ni2]	-1.65424	-1.65299
icsd-16504-01-[CrSi2]	-1.65216	-1.65173
icsd-59586-10-[Pd5Th3]	-1.65125	-1.65145
icsd-409859-01-[La2Sb]	-1.64853	-1.64865
icsd-58745-01-[Fe6Ge6Mg]	-1.64766	-1.66697
icsd-618295-01-[MoC1-x]	-1.64383	-1.64445
icsd-16606-10-[Nb3Te4]	-1.64311	-1.64171
icsd-5258-01-[FeSi2]	-1.63987	-1.64373
icsd-635060-01-[Fersilicite-FeSi]	-1.62778	-1.6284
icsd-106786-10-[Hg2Pt]	-1.62504	-1.62544
icsd-659829-10-[Al2Li3]	-1.62296	-1.61861
icsd-659829-01-[Al2Li3]	-1.62028	-1.62028
icsd-105636-01-[PbU]	-1.61773	-1.61752
icsd-611457-01-[NbAs]	-1.61772	-1.61752
icsd-638227-10-[Fluorite-CaF2]	-1.6119	-1.61201
icsd-248490-10-[Pt2Si]	-1.61188	-1.61199
icsd-169457-10-[ZrH2]	-1.61186	-1.61199
icsd-239-01-[Cu3Se2]	-1.61144	-1.61147
icsd-30446-10-[Fe2B]	-1.60945	-1.60935
icsd-260285-10-[UCl3]	-1.60743	-1.60729
icsd-104506-10-[Ni3Sn]	-1.60741	-1.60726
icsd-107998-01-[MoNi4]	-1.60455	-1.60461
icsd-240119-01-[AlLi]	-1.604	-1.60406
icsd-103775-01-[NaTl]	-1.60399	-1.60406
icsd-648748-01-[Pd4Se]	-1.60186	-1.60192
icsd-58745-10-[Fe6Ge6Mg]	-1.59212	-1.59337
icsd-155842-01-[Co5Fe11]	-1.5875	-1.58679
icsd-16504-10-[CrSi2]	-1.58456	-1.58419
icsd-161109-01-[CoSn]	-1.58406	-1.58355
icsd-150584-01-[Fe13Ge3]	-1.58391	-1.58406
icsd-100654-01-[BiSe]	-1.58234	-1.58359
icsd-55492-01-[BaPt]	-1.57853	-1.57798
icsd-424636-10-[MnGa4]	-1.57766	-1.57918
icsd-108762-10-[Hg4Pt]	-1.57766	-1.57918
icsd-639148-10-[NiHg4]	-1.57766	-1.57918
icsd-42773-01-[IrGe4]	-1.57703	-1.5752
icsd-644708-01-[WC]	-1.57255	-1.57305
icsd-659856-01-[LiPt]	-1.57254	-1.57305
icsd-635642-10-[Hg5Mn2]	-1.5709	-1.57135
icsd-52294-01-[GeTe(supercell)]	-1.57039	-1.57028
icsd-659806-01-[GeTe(subcell)]	-1.57038	-1.57028
icsd-639037-01-[HgIn]	-1.57038	-1.57028
icsd-611618-01-[TiAs]	-1.56809	-1.56821
icsd-618702-01-[ScTe]	-1.56809	-1.5682
icsd-626692-01-[Nickeline-NiAs]	-1.56643	-1.5666
icsd-168897-01-[LaI]	-1.56643	-1.5666
icsd-106786-01-[Hg2Pt]	-1.56593	-1.56591
icsd-161133-01-[Fe2Si(HT)]	-1.5618	-1.56153
icsd-105948-10-[InNi2]	-1.5618	-1.56153
icsd-649037-10-[Ni3Ti]	-1.56138	-1.56153
icsd-69557-01-[CdI2(hP9)]	-1.56132	-1.56115
icsd-105521-01-[Al5W]	-1.56072	-1.56079
icsd-105191-10-[Al3Ti]	-1.55798	-1.55812
icsd-420250-10-[LiPd2Tl]	-1.55797	-1.55812
icsd-188260-01-[Heusler-AlCu2Mn]	-1.55665	-1.55662
icsd-189695-10-[CuHg2Ti]	-1.55665	-1.55662
icsd-643301-10-[Au3Cd]	-1.53505	-1.53592
icsd-97006-01-[InMg2]	-1.53496	-1.53505
icsd-640726-01-[CuSmP2]	-1.53484	-1.53591
icsd-416747-10-[Al3Zr]	-1.53474	-1.53589
icsd-611176-10-[Fe2P]	-1.52955	-1.53109
icsd-262070-01-[AlLi(hP8)]	-1.51738	-1.51741
icsd-181788-01-[NaCl]	-1.50602	-1.50497
icsd-42472-01-[CoO]	-1.50594	-1.50497
icsd-639227-01-[Si2U3]	-1.50132	-1.50167
icsd-69199-10-[U3Si]	-1.48611	-1.48619
icsd-99787-01-[Fe3Pt]	-1.4859	-1.48598
icsd-609153-10-[AlPt3]	-1.48588	-1.48596
icsd-648572-10-[CuInPt2]	-1.48588	-1.48598
icsd-181127-01-[Auricupride-AuCu3]	-1.48588	-1.48597
icsd-167735-01-[Ru2B3]	-1.4856	-1.48559
icsd-73839-01-[Ni3S2]	-1.4821	-1.48263
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.46517	-1.46522
icsd-5258-10-[FeSi2]	-1.44588	-1.44605
icsd-655706-10-[Cu2Te(HT)]	-1.43455	-1.43483
icsd-169457-01-[ZrH2]	-1.42535	-1.42544
icsd-655706-01-[Cu2Te(HT)]	-1.40116	-1.40122
icsd-625334-01-[Laves(2H)-MgZn2]	-1.39302	-1.39295
icsd-635208-01-[CoGa3]	-1.39024	-1.38995
icsd-246555-10-[Co2Nd]	-1.39008	-1.38987
icsd-73839-10-[Ni3S2]	-1.38988	-1.38965
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.30099	-1.30084
icsd-638227-01-[Fluorite-CaF2]	-1.22121	-1.22104
icsd-248490-01-[Pt2Si]	-1.22119	-1.22108
icsd-639148-01-[NiHg4]	-0.9616	-0.9615
icsd-108762-01-[Hg4Pt]	-0.9616	-0.9615
icsd-424636-01-[MnGa4]	-0.9616	-0.9615

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.277	8.847	8.847	8.847	90.0	90.0	90.0
DFT	43.172	8.84	8.84	8.84	90.0	90.0	90.0

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

1	2	3	4	5	6
19.1	14.2	14.2	0.0	0.0	0.0
14.2	19.1	14.2	0.0	0.0	0.0
14.2	14.2	19.1	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	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.226	7.014	4.937	6.705	90.0	90.0	110.61
DFT	38.267	6.11	6.11	7.102	90.0	90.0	120.0

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

1	2	3	4	5	6
29.5	16.5	13.0	0.0	0.0	1.0
16.5	25.1	15.2	0.0	0.0	1.0
13.0	15.2	22.3	0.0	0.0	-1.0
0.0	0.0	0.0	8.3	-1.9	0.0
0.0	0.0	0.0	-1.9	4.0	0.0
1.0	1.0	-1.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.277	4.423	4.423	4.423	90.0	90.0	90.0
DFT	45.331	4.29	4.29	5.689	90.0	90.0	120.0

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

1	2	3	4	5	6
19.1	14.2	14.2	0.0	0.0	0.0
14.2	19.1	14.2	0.0	0.0	0.0
14.2	14.2	19.1	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	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.658	8.733	8.733	3.758	90.0	90.0	90.0
DFT	28.715	8.655	8.655	3.834	90.0	90.0	90.0

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

1	2	3	4	5	6
17.6	11.3	14.9	0.0	0.0	1.2
11.3	17.6	14.9	0.0	0.0	-1.2
14.9	14.9	27.0	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
1.2	-1.2	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.705	5.873	5.873	12.455	90.0	90.0	90.0
DFT	54.719	5.804	5.804	12.995	90.0	90.0	90.0

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

1	2	3	4	5	6
3.3	21.6	11.4	0.0	0.0	0.0
21.6	3.3	11.4	0.0	0.0	0.0
11.4	11.4	12.2	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	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	43.277	4.423	4.423	4.423	90.0	90.0	90.0
DFT	43.266	4.423	4.423	4.423	90.0	90.0	90.0

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

1	2	3	4	5	6
19.1	14.2	14.2	0.0	0.0	0.0
14.2	19.1	14.2	0.0	0.0	0.0
14.2	14.2	19.1	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	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.179	5.25	5.25	5.25	90.0	90.0	90.0
DFT	35.949	5.239	5.239	5.239	90.0	90.0	90.0

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

1	2	3	4	5	6
2.8	10.3	10.3	0.0	0.0	0.0
10.3	2.8	10.3	0.0	0.0	0.0
10.3	10.3	2.8	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	4.7	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.619	5.059	5.059	8.586	90.0	90.0	90.0
DFT	36.485	5.07	5.07	8.517	90.0	90.0	90.0

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

1	2	3	4	5	6
15.9	11.0	13.8	0.0	0.0	0.0
11.0	15.9	13.8	0.0	0.0	0.0
13.8	13.8	21.8	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.626	4.464	6.835	27.593	90.0	90.0	90.0
DFT	54.72	5.881	5.881	25.318	90.0	90.0	90.0

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

1	2	3	4	5	6
15.4	10.0	10.0	0.0	0.0	0.0
10.0	21.6	10.4	0.0	0.0	0.0
10.0	10.4	18.4	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	2.3	0.0
0.0	0.0	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.562	7.037	7.037	7.037	90.0	90.0	90.0
DFT	44.587	7.092	7.092	7.092	90.0	90.0	90.0

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

1	2	3	4	5	6
17.0	18.4	18.4	0.0	0.0	0.0
18.4	17.0	18.4	0.0	0.0	0.0
18.4	18.4	17.0	0.0	0.0	0.0
0.0	0.0	0.0	-5.8	0.0	0.0
0.0	0.0	0.0	0.0	-5.8	0.0
0.0	0.0	0.0	0.0	0.0	-5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.074	12.102	7.235	4.723	90.0	67.03	90.0
DFT	42.882	10.07	10.07	4.229	90.0	90.0	90.0

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

1	2	3	4	5	6
38.9	17.7	15.9	0.0	-6.7	0.0
17.7	21.1	17.2	0.0	-0.2	0.0
15.9	17.2	23.2	0.0	-1.4	0.0
0.0	0.0	0.0	11.8	0.0	1.4
-6.7	-0.2	-1.4	0.0	7.7	0.0
0.0	0.0	0.0	1.4	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.307	7.758	7.758	5.266	90.0	90.0	120.0
DFT	34.152	7.74	7.74	5.266	90.0	90.0	120.0

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

1	2	3	4	5	6
16.8	9.4	8.0	0.0	0.0	0.0
9.4	16.8	7.9	0.0	0.0	0.0
8.0	7.9	23.2	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.463	4.843	17.844	10.302	90.0	90.0	90.0
DFT	50.609	5.055	17.639	10.217	90.0	90.0	90.0

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

1	2	3	4	5	6
14.9	14.4	14.4	0.0	0.0	0.0
14.4	23.7	17.3	0.0	0.0	0.0
14.4	17.3	23.7	0.0	0.0	0.0
0.0	0.0	0.0	3.2	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.183	5.395	5.395	10.138	90.0	90.0	90.0
DFT	51.74	5.567	5.567	10.015	90.0	90.0	90.0

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

1	2	3	4	5	6
24.7	20.4	19.8	0.0	0.0	0.0
20.4	24.7	19.8	0.0	0.0	0.0
19.8	19.8	37.2	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.728	8.751	8.751	5.664	90.0	90.0	103.48
DFT	53.815	8.468	8.468	6.933	90.0	90.0	120.0

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

1	2	3	4	5	6
17.6	13.5	15.8	0.0	0.0	-0.5
13.5	17.9	15.8	0.0	0.0	1.1
15.8	15.8	19.8	0.0	0.0	-0.1
0.0	0.0	0.0	6.1	0.2	0.0
0.0	0.0	0.0	0.2	6.0	0.0
-0.5	1.1	-0.1	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.883	8.28	8.28	13.17	90.0	90.0	107.28
DFT	54.216	8.494	8.494	13.882	90.0	90.0	120.0

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

1	2	3	4	5	6
18.2	12.7	9.2	-0.6	-0.4	6813.9
12.7	19.1	10.4	0.5	0.4	5001.5
9.2	10.4	17.3	0.0	0.0	-1478.4
-0.6	0.5	0.0	4.7	1.6	0.0
-0.4	0.4	0.0	1.6	3.7	0.0
6813.9	5001.5	-1478.4	0.0	0.0	-5820.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.209	8.672	12.683	4.344	90.0	90.0	136.99
DFT	34.316	9.901	9.901	3.638	90.0	90.0	120.0

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

1	2	3	4	5	6
19.9	12.5	10.1	0.0	0.0	-2.7
12.5	19.3	10.7	0.0	0.0	-1.7
10.1	10.7	16.6	0.0	0.0	4.0
0.0	0.0	0.0	4.1	1.3	0.0
0.0	0.0	0.0	1.3	3.9	0.0
-2.7	-1.7	4.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.304	11.144	11.144	4.372	90.0	90.0	90.0
DFT	55.335	11.124	11.124	4.471	90.0	90.0	90.0

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

1	2	3	4	5	6
21.8	13.3	7.3	0.0	0.0	2.6
13.3	21.8	7.3	0.0	0.0	-2.6
7.3	7.3	16.4	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	4.7	0.0
2.6	-2.6	0.0	0.0	0.0	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.407	6.713	6.713	10.581	90.0	90.0	120.0
DFT	34.291	6.663	6.663	10.704	90.0	90.0	120.0

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

1	2	3	4	5	6
25.6	13.7	13.5	0.0	0.0	0.0
13.7	25.6	13.5	0.0	0.0	0.0
13.5	13.5	29.3	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.018	7.964	7.964	10.136	105.57	74.43	134.16
DFT	50.632	7.143	7.143	10.314	90.0	90.0	120.0

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

1	2	3	4	5	6
18.0	9.9	11.7	1.1	-0.6	1.0
9.9	16.7	9.3	-1.3	1.0	-1.6
11.7	9.3	17.2	0.7	-1.7	-1.4
1.1	-1.3	0.7	4.8	-0.9	0.2
-0.6	1.0	-1.7	-0.9	6.6	1.8
1.0	-1.6	-1.4	0.2	1.8	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.864	9.457	9.457	9.457	90.0	90.0	90.0
DFT	53.68	9.506	9.506	9.506	90.0	90.0	90.0

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

1	2	3	4	5	6
12.4	11.8	11.8	0.0	0.0	0.0
11.8	12.4	11.8	0.0	0.0	0.0
11.8	11.8	12.4	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	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.715	6.523	6.523	8.096	90.0	90.0	120.0
DFT	50.01	6.539	6.539	8.103	90.0	90.0	120.0

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

1	2	3	4	5	6
15.7	13.7	11.2	0.0	0.0	0.0
13.7	15.7	11.2	0.0	0.0	0.0
11.2	11.2	30.2	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	2.2	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.004	6.0	6.0	6.0	90.0	90.0	90.0
DFT	54.778	6.029	6.029	6.029	90.0	90.0	90.0

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

1	2	3	4	5	6
10.5	14.3	14.3	0.0	0.0	0.0
14.3	10.5	14.3	0.0	0.0	0.0
14.3	14.3	10.5	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	8.1	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.277	4.423	4.423	8.847	90.0	90.0	90.0
DFT	44.781	4.241	4.241	11.498	90.0	90.0	120.0

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

1	2	3	4	5	6
19.1	14.2	14.2	0.0	0.0	0.0
14.2	19.1	14.2	0.0	0.0	0.0
14.2	14.2	19.1	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	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.717	5.402	5.402	9.242	90.0	90.0	90.0
DFT	32.458	5.024	5.024	10.289	90.0	90.0	90.0

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

1	2	3	4	5	6
12.5	18.8	15.3	0.0	0.0	0.0
18.8	12.5	15.3	0.0	0.0	0.0
15.3	15.3	19.8	0.0	0.0	0.0
0.0	0.0	0.0	-2.3	0.0	0.0
0.0	0.0	0.0	0.0	-2.3	0.0
0.0	0.0	0.0	0.0	0.0	-0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.428	9.747	9.747	4.887	90.0	90.0	90.0
DFT	47.851	9.705	9.705	5.081	90.0	90.0	90.0

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

1	2	3	4	5	6
24.8	18.3	16.1	0.0	0.0	0.0
18.3	24.8	16.1	0.0	0.0	0.0
16.1	16.1	17.8	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.018	11.388	9.895	8.733	90.0	90.0	142.41
DFT	57.026	7.922	7.922	12.592	90.0	90.0	120.0

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

1	2	3	4	5	6
21.3	11.2	13.8	0.0	0.0	-2.0
11.2	23.8	11.5	0.0	0.0	1.0
13.8	11.5	23.2	0.0	0.0	1.2
0.0	0.0	0.0	3.5	1.1	0.0
0.0	0.0	0.0	1.1	7.8	0.0
-2.0	1.0	1.2	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.656	6.385	6.385	9.09	90.0	90.0	120.0
DFT	35.694	6.406	6.406	9.039	90.0	90.0	120.0

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

1	2	3	4	5	6
17.1	13.8	11.1	0.0	0.0	0.0
13.8	17.1	11.1	0.0	0.0	0.0
11.1	11.1	25.5	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	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.912	8.539	8.539	8.539	90.0	90.0	90.0
DFT	38.857	8.535	8.535	8.535	90.0	90.0	90.0

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

1	2	3	4	5	6
10.2	12.3	12.3	0.0	0.0	0.0
12.3	10.2	12.3	0.0	0.0	0.0
12.3	12.3	10.2	0.0	0.0	0.0
0.0	0.0	0.0	-1.4	0.0	0.0
0.0	0.0	0.0	0.0	-1.4	0.0
0.0	0.0	0.0	0.0	0.0	-1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.096	7.922	7.922	10.038	90.0	90.0	120.0
DFT	33.711	7.775	7.775	10.303	90.0	90.0	120.0

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

1	2	3	4	5	6
19.2	15.3	12.5	0.0	0.0	0.0
15.3	19.2	12.5	0.0	0.0	0.0
12.5	12.5	25.2	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	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.338	5.862	5.862	15.057	90.0	90.0	90.0
DFT	33.892	5.447	5.447	18.28	90.0	90.0	90.0

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

1	2	3	4	5	6
20.9	12.7	12.8	0.0	0.0	0.0
12.7	20.9	12.8	0.0	0.0	0.0
12.8	12.8	15.3	0.0	0.0	0.0
0.0	0.0	0.0	-10.9	0.0	0.0
0.0	0.0	0.0	0.0	-10.9	0.0
0.0	0.0	0.0	0.0	0.0	-0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.277	4.423	4.423	4.423	90.0	90.0	90.0
DFT	43.088	4.417	4.417	4.417	90.0	90.0	90.0

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

1	2	3	4	5	6
19.1	14.2	14.2	0.0	0.0	0.0
14.2	19.1	14.2	0.0	0.0	0.0
14.2	14.2	19.1	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	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.598	8.131	8.131	8.131	90.0	90.0	90.0
DFT	33.861	8.152	8.152	8.152	90.0	90.0	90.0

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

1	2	3	4	5	6
17.1	21.4	21.4	0.0	0.0	0.0
21.4	17.1	21.4	0.0	0.0	0.0
21.4	21.4	17.1	0.0	0.0	0.0
0.0	0.0	0.0	-6.6	0.0	0.0
0.0	0.0	0.0	0.0	-6.6	0.0
0.0	0.0	0.0	0.0	0.0	-6.6