pair-60 (Ca-La-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	Ca
1.0	0.0	La

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]	-3.93737	-3.93929
icsd-58745-01-[Fe6Ge6Mg]	-3.85645	-3.86558
icsd-105521-10-[Al5W]	-3.80775	-3.80768
icsd-167735-10-[Ru2B3]	-3.74635	-3.73685
icsd-107998-10-[MoNi4]	-3.72535	-3.72708
icsd-150584-10-[Fe13Ge3]	-3.6836	-3.68384
icsd-42773-10-[IrGe4]	-3.59857	-3.60652
icsd-643301-01-[Au3Cd]	-3.59777	-3.59452
icsd-416747-01-[Al3Zr]	-3.59776	-3.59452
icsd-640726-10-[CuSmP2]	-3.59776	-3.59452
icsd-648748-10-[Pd4Se]	-3.5971	-3.5976
icsd-99787-10-[Fe3Pt]	-3.59515	-3.59472
icsd-181127-10-[Auricupride-AuCu3]	-3.59515	-3.59472
icsd-648572-01-[CuInPt2]	-3.59515	-3.59472
icsd-609153-01-[AlPt3]	-3.59514	-3.59474
icsd-69199-01-[U3Si]	-3.59513	-3.59475
icsd-420250-01-[LiPd2Tl]	-3.59403	-3.59414
icsd-105191-01-[Al3Ti]	-3.59403	-3.59413
icsd-649037-01-[Ni3Ti]	-3.59355	-3.59284
icsd-260285-01-[UCl3]	-3.57974	-3.57673
icsd-104506-01-[Ni3Sn]	-3.57905	-3.57673
icsd-188260-10-[Heusler-AlCu2Mn]	-3.53924	-3.54037
icsd-189695-01-[CuHg2Ti]	-3.53924	-3.54037
icsd-58471-01-[CuZr2]	-3.44231	-3.44165
icsd-652553-10-[AlCr2-MoSi2]	-3.44209	-3.44152
icsd-58607-10-[Au2Ti]	-3.44205	-3.4415
icsd-155842-10-[Co5Fe11]	-3.44012	-3.44266
icsd-69557-10-[CdI2(hP9)]	-3.42504	-3.42255
icsd-611176-01-[Fe2P]	-3.39294	-3.39528
icsd-161133-10-[Fe2Si(HT)]	-3.33218	-3.33284
icsd-105948-01-[InNi2]	-3.33218	-3.33284
icsd-16504-01-[CrSi2]	-3.32769	-3.33193
icsd-105726-01-[Pd5Ti3]	-3.32529	-3.3257
icsd-625334-01-[Laves(2H)-MgZn2]	-3.31667	-3.31714
icsd-635642-01-[Hg5Mn2]	-3.31605	-3.30147
icsd-246555-10-[Co2Nd]	-3.31042	-3.30343
icsd-629380-10-[Al3Os2]	-3.25643	-3.25638
icsd-610464-10-[PbClF/Cu2Sb]	-3.24992	-3.25046
icsd-409859-10-[La2Sb]	-3.23734	-3.23653
icsd-103995-01-[Ga3Ti2]	-3.22498	-3.22368
icsd-629406-10-[Cu4Ti3]	-3.21963	-3.22179
icsd-5258-01-[FeSi2]	-3.2181	-3.21825
icsd-635208-10-[CoGa3]	-3.21419	-3.21464
icsd-59586-01-[Pd5Th3]	-3.20221	-3.20247
icsd-659829-01-[Al2Li3]	-3.19733	-3.19804
icsd-30446-01-[Fe2B]	-3.18596	-3.18579
icsd-239-10-[Cu3Se2]	-3.13974	-3.1392
icsd-655706-10-[Cu2Te(HT)]	-3.13546	-3.13599
icsd-639879-10-[In5In4]	-3.10456	-3.10751
icsd-639227-10-[Si2U3]	-3.08817	-3.08939
icsd-424636-10-[MnGa4]	-3.03085	-3.0047
icsd-639148-10-[NiHg4]	-3.03083	-3.0047
icsd-108762-10-[Hg4Pt]	-3.03083	-3.0047
icsd-100654-01-[BiSe]	-3.0232	-3.02362
icsd-55492-01-[BaPt]	-3.01535	-3.0147
icsd-659856-01-[LiPt]	-3.01045	-3.01113
icsd-644708-01-[WC]	-3.01044	-3.01113
icsd-52294-01-[GeTe(supercell)]	-3.00833	-3.00718
icsd-639037-01-[HgIn]	-3.00832	-3.00718
icsd-659806-01-[GeTe(subcell)]	-3.00832	-3.00718
icsd-618702-01-[ScTe]	-3.00298	-3.00182
icsd-611618-01-[TiAs]	-3.00298	-3.00182
icsd-168897-01-[LaI]	-3.0006	-2.99756
icsd-626692-01-[Nickeline-NiAs]	-3.00059	-2.99756
icsd-650527-01-[CsCl]	-2.98179	-2.98156
icsd-102712-01-[CoU]	-2.98177	-2.98158
icsd-42428-01-[Fe3Pt]	-2.97055	-2.97055
icsd-106325-01-[BiIn]	-2.97054	-2.97049
icsd-108707-01-[HgMn]	-2.9705	-2.97052
icsd-59508-01-[AuCu]	-2.9705	-2.97053
icsd-633467-01-[FeSe(tP2)]	-2.9705	-2.97053
icsd-240119-01-[AlLi]	-2.95985	-2.96294
icsd-103775-01-[NaTl]	-2.95984	-2.96298
icsd-105636-01-[PbU]	-2.95809	-2.95801
icsd-611457-01-[NbAs]	-2.95808	-2.95801
icsd-618295-01-[MoC1-x]	-2.93452	-2.93564
icsd-106786-10-[Hg2Pt]	-2.87087	-2.88958
icsd-629406-01-[Cu4Ti3]	-2.87041	-2.86981
icsd-185626-10-[Al3Ni2]	-2.87004	-2.87237
icsd-16606-01-[Nb3Te4]	-2.86811	-2.86558
icsd-635060-01-[Fersilicite-FeSi]	-2.85188	-2.85164
icsd-639879-01-[In5In4]	-2.84035	-2.8447
icsd-16606-10-[Nb3Te4]	-2.82994	-2.83272
icsd-262070-01-[AlLi(hP8)]	-2.81344	-2.81111
icsd-169457-10-[ZrH2]	-2.78066	-2.75578
icsd-638227-10-[Fluorite-CaF2]	-2.78063	-2.75578
icsd-248490-10-[Pt2Si]	-2.78061	-2.75574
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.77267	-2.77801
icsd-629380-01-[Al3Os2]	-2.75789	-2.75757
icsd-73839-10-[Ni3S2]	-2.75239	-2.73208
icsd-659829-10-[Al2Li3]	-2.752	-2.74946
icsd-103995-10-[Ga3Ti2]	-2.74972	-2.74992
icsd-105726-10-[Pd5Ti3]	-2.70183	-2.7024
icsd-639227-01-[Si2U3]	-2.67672	-2.67726
icsd-59586-10-[Pd5Th3]	-2.64587	-2.64773
icsd-69557-01-[CdI2(hP9)]	-2.6413	-2.64072
icsd-58607-01-[Au2Ti]	-2.62222	-2.62206
icsd-58471-10-[CuZr2]	-2.62222	-2.62206
icsd-652553-01-[AlCr2-MoSi2]	-2.62215	-2.62204
icsd-611176-10-[Fe2P]	-2.5744	-2.57428
icsd-155842-01-[Co5Fe11]	-2.56245	-2.55997
icsd-105948-10-[InNi2]	-2.53687	-2.53632
icsd-161133-01-[Fe2Si(HT)]	-2.53687	-2.53632
icsd-16504-10-[CrSi2]	-2.53183	-2.54918
icsd-161109-01-[CoSn]	-2.51139	-2.5019
icsd-5258-10-[FeSi2]	-2.5076	-2.50731
icsd-185626-01-[Al3Ni2]	-2.50699	-2.51373
icsd-30446-10-[Fe2B]	-2.48837	-2.4887
icsd-625334-10-[Laves(2H)-MgZn2]	-2.46174	-2.44831
icsd-181788-01-[NaCl]	-2.44377	-2.45782
icsd-42472-01-[CoO]	-2.44375	-2.45786
icsd-239-01-[Cu3Se2]	-2.44299	-2.44321
icsd-246555-01-[Co2Nd]	-2.43519	-2.43389
icsd-416747-10-[Al3Zr]	-2.42131	-2.4229
icsd-643301-10-[Au3Cd]	-2.42121	-2.42289
icsd-640726-01-[CuSmP2]	-2.42116	-2.42285
icsd-104506-10-[Ni3Sn]	-2.42081	-2.42207
icsd-260285-10-[UCl3]	-2.42081	-2.42206
icsd-188260-01-[Heusler-AlCu2Mn]	-2.41359	-2.41375
icsd-105191-10-[Al3Ti]	-2.4135	-2.4137
icsd-420250-10-[LiPd2Tl]	-2.4135	-2.4137
icsd-189695-10-[CuHg2Ti]	-2.41335	-2.41369
icsd-649037-10-[Ni3Ti]	-2.41267	-2.40476
icsd-610464-01-[PbClF/Cu2Sb]	-2.40693	-2.3874
icsd-409859-01-[La2Sb]	-2.40464	-2.42029
icsd-181127-01-[Auricupride-AuCu3]	-2.39157	-2.3907
icsd-648572-10-[CuInPt2]	-2.39156	-2.3907
icsd-609153-10-[AlPt3]	-2.39155	-2.39071
icsd-99787-01-[Fe3Pt]	-2.39154	-2.39071
icsd-69199-10-[U3Si]	-2.39153	-2.3907
icsd-635642-10-[Hg5Mn2]	-2.38897	-2.39646
icsd-655706-01-[Cu2Te(HT)]	-2.38812	-2.3887
icsd-167735-01-[Ru2B3]	-2.34244	-2.34232
icsd-73839-01-[Ni3S2]	-2.30444	-2.30602
icsd-107998-01-[MoNi4]	-2.29562	-2.29528
icsd-150584-01-[Fe13Ge3]	-2.28758	-2.28673
icsd-106786-01-[Hg2Pt]	-2.24177	-2.24686
icsd-105521-01-[Al5W]	-2.23404	-2.23355
icsd-42773-01-[IrGe4]	-2.19626	-2.20001
icsd-635208-01-[CoGa3]	-2.16531	-2.16461
icsd-648748-01-[Pd4Se]	-2.11848	-2.11789
icsd-97006-01-[InMg2]	-2.11595	-2.1162
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.11009	-2.0612
icsd-638227-01-[Fluorite-CaF2]	-1.97678	-1.97332
icsd-169457-01-[ZrH2]	-1.97663	-1.97327
icsd-248490-01-[Pt2Si]	-1.97655	-1.97326
icsd-424636-01-[MnGa4]	-1.79981	-1.79876
icsd-639148-01-[NiHg4]	-1.79981	-1.79876
icsd-108762-01-[Hg4Pt]	-1.79981	-1.79876

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.818	8.605	8.605	8.605	90.0	90.0	90.0
DFT	39.397	8.574	8.574	8.574	90.0	90.0	90.0

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

1	2	3	4	5	6
33.3	26.5	26.5	0.0	0.0	0.0
26.5	33.3	26.5	0.0	0.0	0.0
26.5	26.5	33.3	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.558	6.182	6.182	7.354	90.0	90.0	120.0
DFT	40.246	6.15	6.15	7.372	90.0	90.0	120.0

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

1	2	3	4	5	6
43.0	18.3	8.5	0.0	0.0	0.0
18.3	43.0	8.5	0.0	0.0	0.0
8.5	8.5	55.9	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	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.279	3.765	3.765	6.398	90.0	90.0	120.0
DFT	38.892	3.767	3.767	6.33	90.0	90.0	120.0

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

1	2	3	4	5	6
44.5	19.7	4.3	0.0	0.0	0.0
19.7	44.5	4.3	0.0	0.0	0.0
4.3	4.3	50.3	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.613	8.563	8.563	5.539	90.0	90.0	90.0
DFT	41.114	8.512	8.512	5.674	90.0	90.0	90.0

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

1	2	3	4	5	6
16.4	5.1	10.5	0.0	0.0	-8.8
5.1	16.4	10.5	0.0	0.0	8.8
10.5	10.5	21.8	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
-8.8	8.8	0.0	0.0	0.0	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.212	5.397	5.397	10.497	90.0	90.0	90.0
DFT	37.742	5.286	5.286	10.804	90.0	90.0	90.0

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

1	2	3	4	5	6
33.2	18.8	23.2	0.0	0.0	0.0
18.8	33.2	23.2	0.0	0.0	0.0
23.2	23.2	34.7	0.0	0.0	0.0
0.0	0.0	0.0	25.6	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	26.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.818	4.302	4.302	4.302	90.0	90.0	90.0
DFT	39.392	4.287	4.287	4.287	90.0	90.0	90.0

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

1	2	3	4	5	6
33.3	26.5	26.5	0.0	0.0	0.0
26.5	33.3	26.5	0.0	0.0	0.0
26.5	26.5	33.3	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.674	5.547	5.547	5.547	90.0	90.0	90.0
DFT	41.234	5.484	5.484	5.484	90.0	90.0	90.0

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

1	2	3	4	5	6
13.5	8.3	8.3	0.0	0.0	0.0
8.3	13.5	8.3	0.0	0.0	0.0
8.3	8.3	13.5	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	14.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.975	5.26	5.26	9.321	90.0	90.0	90.0
DFT	41.476	5.102	5.102	9.562	90.0	90.0	90.0

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

1	2	3	4	5	6
51.6	37.3	13.0	0.0	0.0	0.0
37.3	51.6	13.0	0.0	0.0	0.0
13.0	13.0	45.2	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	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.734	5.441	5.441	20.395	90.0	90.0	90.0
DFT	37.752	5.303	5.303	21.482	90.0	90.0	90.0

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

1	2	3	4	5	6
50.6	22.2	27.0	0.0	0.0	0.0
22.2	50.6	27.0	0.0	0.0	0.0
27.0	27.0	55.2	0.0	0.0	0.0
0.0	0.0	0.0	27.7	0.0	0.0
0.0	0.0	0.0	0.0	27.7	0.0
0.0	0.0	0.0	0.0	0.0	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.411	6.806	6.806	6.806	90.0	90.0	90.0
DFT	39.978	6.839	6.839	6.839	90.0	90.0	90.0

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

1	2	3	4	5	6
-30.7	46.7	46.7	0.0	0.0	0.0
46.7	-30.7	46.7	0.0	0.0	0.0
46.7	46.7	-30.7	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	0.1	0.0
0.0	0.0	0.0	0.0	0.0	0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.82	10.084	10.084	4.014	90.0	90.0	90.0
DFT	40.348	10.034	10.034	4.008	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	18.6	29.8	0.0	0.0	0.0
18.6	39.5	29.8	0.0	0.0	0.0
29.8	29.8	66.4	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.433	7.702	7.702	6.297	90.0	90.0	120.0
DFT	40.686	7.741	7.741	6.272	90.0	90.0	120.0

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

1	2	3	4	5	6
37.1	16.6	14.5	0.0	0.0	0.0
16.6	37.1	14.5	0.0	0.0	0.0
14.5	14.5	44.0	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.539	3.751	17.847	10.361	90.0	90.0	90.0
DFT	38.248	3.677	18.039	10.381	90.0	90.0	90.0

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

1	2	3	4	5	6
57.7	10.8	8.0	0.0	0.0	0.0
10.8	39.0	12.2	0.0	0.0	0.0
8.0	12.2	21.7	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	8.0	0.0
0.0	0.0	0.0	0.0	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.802	5.064	5.064	9.313	90.0	90.0	90.0
DFT	38.595	5.04	5.04	9.117	90.0	90.0	90.0

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

1	2	3	4	5	6
34.2	35.3	4.8	0.0	0.0	0.0
35.3	34.2	4.8	0.0	0.0	0.0
4.8	4.8	24.6	0.0	0.0	0.0
0.0	0.0	0.0	-18.2	0.0	0.0
0.0	0.0	0.0	0.0	-18.2	0.0
0.0	0.0	0.0	0.0	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.825	7.573	7.573	6.253	90.0	90.0	120.0
DFT	38.234	7.632	7.632	6.063	90.0	90.0	120.0

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

1	2	3	4	5	6
31.4	11.3	4.5	0.0	0.0	0.0
11.3	31.4	4.5	0.0	0.0	0.0
4.5	4.5	56.0	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	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.334	7.552	7.552	12.419	90.0	90.0	120.0
DFT	37.902	7.561	7.561	12.248	90.0	90.0	120.0

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

1	2	3	4	5	6
48.2	17.2	11.8	0.0	0.0	0.0
17.2	48.2	11.8	0.0	0.0	0.0
11.8	11.8	64.4	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.72	10.535	10.535	3.625	90.0	90.0	120.0
DFT	40.199	10.694	10.694	3.653	90.0	90.0	120.0

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

1	2	3	4	5	6
36.7	2.8	12.9	0.0	0.0	0.0
2.8	36.7	12.9	0.0	0.0	0.0
12.9	12.9	70.7	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.459	8.56	8.56	5.249	90.0	90.0	90.0
DFT	37.686	8.432	8.432	5.3	90.0	90.0	90.0

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

1	2	3	4	5	6
37.2	21.7	26.7	0.0	0.0	-11.1
21.7	37.2	26.7	0.0	0.0	11.1
26.7	26.7	31.4	0.0	0.0	0.0
0.0	0.0	0.0	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	0.0
-11.1	11.1	0.0	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.256	7.213	7.213	11.253	90.0	90.0	120.0
DFT	42.258	7.222	7.222	11.227	90.0	90.0	120.0

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

1	2	3	4	5	6
21.3	6.4	6.9	0.0	0.0	0.0
6.4	21.3	6.9	0.0	0.0	0.0
6.9	6.9	25.6	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	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.035	6.518	6.518	9.303	90.0	90.0	120.0
DFT	38.078	6.543	6.543	9.243	90.0	90.0	120.0

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

1	2	3	4	5	6
42.6	25.3	12.3	0.0	0.0	0.0
25.3	42.6	12.3	0.0	0.0	0.0
12.3	12.3	33.9	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	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.568	8.514	8.514	8.514	90.0	90.0	90.0
DFT	38.552	8.512	8.512	8.512	90.0	90.0	90.0

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

1	2	3	4	5	6
26.0	52.5	52.5	0.0	0.0	0.0
52.5	26.0	52.5	0.0	0.0	0.0
52.5	52.5	26.0	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 (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.618	6.033	6.033	7.351	90.0	90.0	120.0
DFT	38.546	6.052	6.052	7.292	90.0	90.0	120.0

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

1	2	3	4	5	6
52.9	36.9	18.7	0.0	0.0	0.0
36.9	52.9	18.7	0.0	0.0	0.0
18.7	18.7	40.5	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.044	5.339	5.339	5.339	90.0	90.0	90.0
DFT	37.697	5.323	5.323	5.323	90.0	90.0	90.0

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

1	2	3	4	5	6
49.0	25.7	25.7	0.0	0.0	0.0
25.7	49.0	25.7	0.0	0.0	0.0
25.7	25.7	49.0	0.0	0.0	0.0
0.0	0.0	0.0	23.2	0.0	0.0
0.0	0.0	0.0	0.0	23.2	0.0
0.0	0.0	0.0	0.0	0.0	23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.866	3.664	3.968	12.72	90.0	90.0	122.79
DFT	39.155	3.767	3.767	12.743	90.0	90.0	120.0

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

1	2	3	4	5	6
49.7	24.8	-0.2	0.0	0.0	-5.4
24.8	52.9	8.5	0.0	0.0	1.8
-0.2	8.5	54.1	0.0	0.0	-9.6
0.0	0.0	0.0	10.9	-3.8	0.0
0.0	0.0	0.0	-3.8	7.5	0.0
-5.4	1.8	-9.6	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	41.115	6.15	6.15	8.697	90.0	90.0	90.0
DFT	40.302	6.104	6.104	8.653	90.0	90.0	90.0

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

1	2	3	4	5	6
44.0	0.1	16.7	0.0	0.0	0.0
0.1	44.0	16.7	0.0	0.0	0.0
16.7	16.7	27.3	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.139	9.993	9.993	3.92	90.0	90.0	90.0
DFT	39.21	10.161	10.161	3.798	90.0	90.0	90.0

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

1	2	3	4	5	6
54.0	27.1	31.4	0.0	0.0	0.0
27.1	54.0	31.4	0.0	0.0	0.0
31.4	31.4	45.5	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	19.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.966	7.022	7.022	11.231	90.0	90.0	120.0
DFT	39.797	7.009	7.009	11.224	90.0	90.0	120.0

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

1	2	3	4	5	6
49.7	43.0	43.6	0.0	0.0	0.0
43.0	49.7	43.6	0.0	0.0	0.0
43.6	43.6	48.8	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	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	40.944	6.681	6.681	9.533	90.0	90.0	120.0
DFT	40.236	6.607	6.607	9.578	90.0	90.0	120.0

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

1	2	3	4	5	6
48.3	21.1	4.8	0.0	0.0	0.0
21.1	48.3	4.8	0.0	0.0	0.0
4.8	4.8	38.7	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	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.047	8.549	8.549	8.549	90.0	90.0	90.0
DFT	39.408	8.575	8.575	8.575	90.0	90.0	90.0

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

1	2	3	4	5	6
40.1	44.8	44.8	0.0	0.0	0.0
44.8	40.1	44.8	0.0	0.0	0.0
44.8	44.8	40.1	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.732	7.724	7.724	12.614	90.0	90.0	120.0
DFT	41.043	7.758	7.758	12.597	90.0	90.0	120.0

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

1	2	3	4	5	6
33.4	11.6	15.0	0.0	0.0	0.0
11.6	33.4	15.0	0.0	0.0	0.0
15.0	15.0	51.6	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	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.903	6.259	6.259	16.705	90.0	90.0	90.0
DFT	40.153	6.137	6.137	17.059	90.0	90.0	90.0

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

1	2	3	4	5	6
49.1	-8.0	11.8	0.0	0.0	0.0
-8.0	49.1	11.8	0.0	0.0	0.0
11.8	11.8	22.8	0.0	0.0	0.0
0.0	0.0	0.0	20.8	0.0	0.0
0.0	0.0	0.0	0.0	20.8	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.45	3.76	3.76	5.582	90.0	90.0	90.0
DFT	39.174	3.713	3.713	5.682	90.0	90.0	90.0

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

1	2	3	4	5	6
44.6	13.1	23.9	0.0	0.0	0.0
13.1	44.6	23.9	0.0	0.0	0.0
23.9	23.9	29.6	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.115	8.697	8.697	8.697	90.0	90.0	90.0
DFT	40.345	8.642	8.642	8.642	90.0	90.0	90.0

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

1	2	3	4	5	6
27.3	16.7	16.7	0.0	0.0	0.0
16.7	27.3	16.7	0.0	0.0	0.0
16.7	16.7	27.3	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	21.9