pair-50 (Na-Sr-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	Na
0.3333	-0.0046	icsd-625334-10-[Laves(2H)-MgZn2]
1.0	0.0	Sr

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]	-1.52932	-1.52946
icsd-107998-10-[MoNi4]	-1.49447	-1.49415
icsd-105521-10-[Al5W]	-1.49048	-1.49064
icsd-167735-10-[Ru2B3]	-1.48217	-1.48238
icsd-150584-10-[Fe13Ge3]	-1.47362	-1.47146
icsd-648572-01-[CuInPt2]	-1.44062	-1.44118
icsd-99787-10-[Fe3Pt]	-1.44062	-1.44118
icsd-181127-10-[Auricupride-AuCu3]	-1.44062	-1.44118
icsd-609153-01-[AlPt3]	-1.44062	-1.4412
icsd-69199-01-[U3Si]	-1.44061	-1.44121
icsd-649037-01-[Ni3Ti]	-1.4403	-1.44023
icsd-260285-01-[UCl3]	-1.43987	-1.43993
icsd-104506-01-[Ni3Sn]	-1.43986	-1.4399
icsd-640726-10-[CuSmP2]	-1.43692	-1.43708
icsd-416747-01-[Al3Zr]	-1.43692	-1.43708
icsd-643301-01-[Au3Cd]	-1.4369	-1.43707
icsd-58745-01-[Fe6Ge6Mg]	-1.4349	-1.43301
icsd-420250-01-[LiPd2Tl]	-1.43338	-1.4325
icsd-105191-01-[Al3Ti]	-1.43337	-1.4325
icsd-42773-10-[IrGe4]	-1.43002	-1.43142
icsd-58607-10-[Au2Ti]	-1.42766	-1.42807
icsd-652553-10-[AlCr2-MoSi2]	-1.42765	-1.42807
icsd-58471-01-[CuZr2]	-1.42722	-1.42775
icsd-648748-10-[Pd4Se]	-1.42719	-1.42754
icsd-188260-10-[Heusler-AlCu2Mn]	-1.42236	-1.41994
icsd-189695-01-[CuHg2Ti]	-1.42236	-1.41994
icsd-155842-10-[Co5Fe11]	-1.41331	-1.416
icsd-30446-01-[Fe2B]	-1.40527	-1.40538
icsd-105726-01-[Pd5Ti3]	-1.40403	-1.40429
icsd-105948-01-[InNi2]	-1.40092	-1.40239
icsd-161133-10-[Fe2Si(HT)]	-1.40092	-1.40239
icsd-629380-10-[Al3Os2]	-1.38986	-1.38982
icsd-69557-10-[CdI2(hP9)]	-1.38983	-1.38984
icsd-103995-01-[Ga3Ti2]	-1.38081	-1.38057
icsd-629406-10-[Cu4Ti3]	-1.3775	-1.37779
icsd-639227-10-[Si2U3]	-1.37653	-1.37663
icsd-611176-01-[Fe2P]	-1.37134	-1.37618
icsd-16504-01-[CrSi2]	-1.36288	-1.35997
icsd-610464-10-[PbClF/Cu2Sb]	-1.36257	-1.35846
icsd-409859-10-[La2Sb]	-1.36189	-1.36215
icsd-639879-10-[In5In4]	-1.35365	-1.35418
icsd-635208-10-[CoGa3]	-1.35337	-1.35067
icsd-650527-01-[CsCl]	-1.32839	-1.32877
icsd-102712-01-[CoU]	-1.32837	-1.32876
icsd-633467-01-[FeSe(tP2)]	-1.32834	-1.32873
icsd-108707-01-[HgMn]	-1.32834	-1.32873
icsd-59508-01-[AuCu]	-1.32834	-1.32873
icsd-42428-01-[Fe3Pt]	-1.3282	-1.32869
icsd-106325-01-[BiIn]	-1.32816	-1.32872
icsd-59586-01-[Pd5Th3]	-1.32519	-1.32583
icsd-659829-01-[Al2Li3]	-1.32489	-1.32392
icsd-635642-01-[Hg5Mn2]	-1.31654	-1.32576
icsd-629406-01-[Cu4Ti3]	-1.29897	-1.29908
icsd-618295-01-[MoC1-x]	-1.29085	-1.29099
icsd-100654-01-[BiSe]	-1.2904	-1.28801
icsd-639879-01-[In5In4]	-1.2894	-1.28882
icsd-611457-01-[NbAs]	-1.28781	-1.28793
icsd-105636-01-[PbU]	-1.2878	-1.28794
icsd-16606-01-[Nb3Te4]	-1.28464	-1.26517
icsd-239-10-[Cu3Se2]	-1.28259	-1.28246
icsd-55492-01-[BaPt]	-1.28212	-1.28013
icsd-659856-01-[LiPt]	-1.2819	-1.28102
icsd-644708-01-[WC]	-1.28187	-1.28102
icsd-635060-01-[Fersilicite-FeSi]	-1.27886	-1.2804
icsd-639037-01-[HgIn]	-1.27868	-1.27857
icsd-611618-01-[TiAs]	-1.27868	-1.27898
icsd-659806-01-[GeTe(subcell)]	-1.27868	-1.27858
icsd-52294-01-[GeTe(supercell)]	-1.27868	-1.27858
icsd-618702-01-[ScTe]	-1.27867	-1.27898
icsd-168897-01-[LaI]	-1.27856	-1.27944
icsd-626692-01-[Nickeline-NiAs]	-1.27856	-1.27944
icsd-629380-01-[Al3Os2]	-1.27527	-1.27499
icsd-103995-10-[Ga3Ti2]	-1.27405	-1.27415
icsd-625334-10-[Laves(2H)-MgZn2]	-1.26622	-1.26738
icsd-16606-10-[Nb3Te4]	-1.26515	-1.26077
icsd-246555-01-[Co2Nd]	-1.26247	-1.261
icsd-105726-10-[Pd5Ti3]	-1.26246	-1.26217
icsd-185626-10-[Al3Ni2]	-1.26226	-1.25936
icsd-5258-01-[FeSi2]	-1.25941	-1.25933
icsd-240119-01-[AlLi]	-1.2427	-1.24256
icsd-103775-01-[NaTl]	-1.2427	-1.24258
icsd-58471-10-[CuZr2]	-1.24198	-1.2423
icsd-652553-01-[AlCr2-MoSi2]	-1.24196	-1.24228
icsd-58607-01-[Au2Ti]	-1.24193	-1.24224
icsd-659829-10-[Al2Li3]	-1.23204	-1.22787
icsd-409859-01-[La2Sb]	-1.22175	-1.22169
icsd-106786-10-[Hg2Pt]	-1.22115	-1.22131
icsd-59586-10-[Pd5Th3]	-1.22062	-1.22074
icsd-610464-01-[PbClF/Cu2Sb]	-1.22028	-1.22022
icsd-638227-10-[Fluorite-CaF2]	-1.21024	-1.21046
icsd-248490-10-[Pt2Si]	-1.21024	-1.21043
icsd-169457-10-[ZrH2]	-1.21021	-1.21042
icsd-155842-01-[Co5Fe11]	-1.20919	-1.2081
icsd-69557-01-[CdI2(hP9)]	-1.2031	-1.20489
icsd-246555-10-[Co2Nd]	-1.20168	-1.2011
icsd-625334-01-[Laves(2H)-MgZn2]	-1.20121	-1.20201
icsd-16504-10-[CrSi2]	-1.20029	-1.20049
icsd-161133-01-[Fe2Si(HT)]	-1.19605	-1.19557
icsd-105948-10-[InNi2]	-1.19605	-1.19556
icsd-239-01-[Cu3Se2]	-1.19523	-1.19526
icsd-260285-10-[UCl3]	-1.18119	-1.18052
icsd-104506-10-[Ni3Sn]	-1.18117	-1.18045
icsd-655706-10-[Cu2Te(HT)]	-1.17796	-1.17862
icsd-424636-10-[MnGa4]	-1.17656	-1.17634
icsd-639148-10-[NiHg4]	-1.17656	-1.17634
icsd-108762-10-[Hg4Pt]	-1.17656	-1.17634
icsd-649037-10-[Ni3Ti]	-1.17503	-1.17523
icsd-161109-01-[CoSn]	-1.17476	-1.17483
icsd-188260-01-[Heusler-AlCu2Mn]	-1.17446	-1.16729
icsd-189695-10-[CuHg2Ti]	-1.17446	-1.16729
icsd-609153-10-[AlPt3]	-1.17042	-1.17024
icsd-648572-10-[CuInPt2]	-1.17041	-1.17019
icsd-181127-01-[Auricupride-AuCu3]	-1.17041	-1.17019
icsd-99787-01-[Fe3Pt]	-1.17041	-1.17019
icsd-69199-10-[U3Si]	-1.17037	-1.17021
icsd-416747-10-[Al3Zr]	-1.16934	-1.17059
icsd-640726-01-[CuSmP2]	-1.16933	-1.17058
icsd-643301-10-[Au3Cd]	-1.16931	-1.17061
icsd-107998-01-[MoNi4]	-1.16858	-1.16834
icsd-105191-10-[Al3Ti]	-1.16818	-1.16808
icsd-420250-10-[LiPd2Tl]	-1.16818	-1.16808
icsd-5258-10-[FeSi2]	-1.16544	-1.16548
icsd-639227-01-[Si2U3]	-1.16264	-1.16199
icsd-611176-10-[Fe2P]	-1.15759	-1.15646
icsd-167735-01-[Ru2B3]	-1.15187	-1.15153
icsd-150584-01-[Fe13Ge3]	-1.1518	-1.14739
icsd-648748-01-[Pd4Se]	-1.14524	-1.14512
icsd-30446-10-[Fe2B]	-1.14242	-1.14239
icsd-42472-01-[CoO]	-1.1362	-1.13645
icsd-181788-01-[NaCl]	-1.13619	-1.13645
icsd-262070-01-[AlLi(hP8)]	-1.13263	-1.13259
icsd-105521-01-[Al5W]	-1.12966	-1.12995
icsd-42773-01-[IrGe4]	-1.11454	-1.11642
icsd-185626-01-[Al3Ni2]	-1.10954	-1.10785
icsd-106786-01-[Hg2Pt]	-1.1078	-1.10775
icsd-635642-10-[Hg5Mn2]	-1.10418	-1.11083
icsd-97006-01-[InMg2]	-1.10207	-1.10217
icsd-58745-10-[Fe6Ge6Mg]	-1.09681	-1.10439
icsd-655706-01-[Cu2Te(HT)]	-1.05656	-1.05655
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.05348	-1.00579
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.05209	-1.05244
icsd-73839-10-[Ni3S2]	-1.05177	-1.04909
icsd-73839-01-[Ni3S2]	-1.04666	-1.04672
icsd-635208-01-[CoGa3]	-0.96517	-0.96352
icsd-169457-01-[ZrH2]	-0.93484	-0.9345
icsd-248490-01-[Pt2Si]	-0.93478	-0.93441
icsd-638227-01-[Fluorite-CaF2]	-0.93476	-0.93461
icsd-424636-01-[MnGa4]	-0.80899	-0.80893
icsd-108762-01-[Hg4Pt]	-0.80899	-0.80893
icsd-639148-01-[NiHg4]	-0.80899	-0.80893

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.695	9.009	9.009	9.009	90.0	90.0	90.0
DFT	45.446	8.992	8.992	8.992	90.0	90.0	90.0

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

1	2	3	4	5	6
21.1	11.9	11.9	0.0	0.0	0.0
11.9	21.1	11.9	0.0	0.0	0.0
11.9	11.9	21.1	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.956	6.394	6.394	7.448	90.0	90.0	120.0
DFT	43.217	6.333	6.333	7.465	90.0	90.0	120.0

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

1	2	3	4	5	6
20.1	13.7	5.0	0.0	0.0	0.0
13.7	20.1	5.0	0.0	0.0	0.0
5.0	5.0	25.7	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	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.753	4.156	4.156	6.383	90.0	90.0	120.0
DFT	47.982	4.146	4.146	6.447	90.0	90.0	120.0

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

1	2	3	4	5	6
19.6	13.0	7.7	0.0	0.0	0.0
13.0	19.6	7.7	0.0	0.0	0.0
7.7	7.7	17.0	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.336	9.856	9.856	4.153	90.0	90.0	90.0
DFT	40.457	9.772	9.772	4.237	90.0	90.0	90.0

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

1	2	3	4	5	6
12.8	1.6	3.5	0.0	0.0	2.2
1.6	12.8	3.5	0.0	0.0	-2.2
3.5	3.5	10.0	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
2.2	-2.2	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.455	5.803	5.803	12.223	90.0	90.0	90.0
DFT	51.027	5.749	5.749	12.351	90.0	90.0	90.0

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

1	2	3	4	5	6
11.4	12.9	11.8	0.0	0.0	0.0
12.9	11.4	11.8	0.0	0.0	0.0
11.8	11.8	21.2	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	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.695	4.504	4.504	4.504	90.0	90.0	90.0
DFT	45.45	4.496	4.496	4.496	90.0	90.0	90.0

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

1	2	3	4	5	6
21.1	11.9	11.9	0.0	0.0	0.0
11.9	21.1	11.9	0.0	0.0	0.0
11.9	11.9	21.1	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.614	5.501	5.501	5.501	90.0	90.0	90.0
DFT	42.369	5.534	5.534	5.534	90.0	90.0	90.0

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

1	2	3	4	5	6
11.1	7.8	7.8	0.0	0.0	0.0
7.8	11.1	7.8	0.0	0.0	0.0
7.8	7.8	11.1	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	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.52	5.121	5.121	9.957	90.0	90.0	90.0
DFT	43.178	5.147	5.147	9.779	90.0	90.0	90.0

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

1	2	3	4	5	6
11.6	15.2	10.8	0.0	0.0	0.0
15.2	11.6	10.8	0.0	0.0	0.0
10.8	10.8	18.4	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	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.197	5.839	5.839	24.029	90.0	90.0	90.0
DFT	50.84	5.774	5.774	24.399	90.0	90.0	90.0

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

1	2	3	4	5	6
12.8	11.6	11.3	0.0	0.0	0.0
11.6	12.8	11.3	0.0	0.0	0.0
11.3	11.3	18.0	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	11.0	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.286	7.181	7.181	7.181	90.0	90.0	90.0
DFT	46.737	7.204	7.204	7.204	90.0	90.0	90.0

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

1	2	3	4	5	6
15.0	8.7	8.7	0.0	0.0	0.0
8.7	15.0	8.7	0.0	0.0	0.0
8.7	8.7	15.0	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	47.554	10.254	10.254	4.522	90.0	90.0	90.0
DFT	47.583	10.505	10.505	4.312	90.0	90.0	90.0

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

1	2	3	4	5	6
8.3	19.1	10.5	0.0	0.0	0.0
19.1	8.3	10.5	0.0	0.0	0.0
10.5	10.5	16.8	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	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.825	7.932	7.558	5.955	90.0	90.0	110.39
DFT	41.709	7.863	7.863	6.232	90.0	90.0	120.0

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

1	2	3	4	5	6
11.9	6.3	7.2	0.0	0.0	-0.3
6.3	12.7	4.1	0.0	0.0	-0.1
7.2	4.1	12.3	0.0	0.0	2.5
0.0	0.0	0.0	5.2	0.9	0.0
0.0	0.0	0.0	0.9	4.9	0.0
-0.3	-0.1	2.5	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.877	4.412	18.584	10.729	90.0	90.0	90.0
DFT	50.14	4.111	19.912	11.025	90.0	90.0	90.0

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

1	2	3	4	5	6
17.8	9.5	9.5	0.0	0.0	0.0
9.5	17.7	7.0	0.0	0.0	0.0
9.5	7.0	17.7	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	8.7	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.411	5.513	5.513	9.954	90.0	90.0	90.0
DFT	50.341	5.5	5.5	9.984	90.0	90.0	90.0

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

1	2	3	4	5	6
11.6	13.7	5.5	0.0	0.0	0.0
13.7	11.6	5.5	0.0	0.0	0.0
5.5	5.5	23.9	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	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.869	8.358	8.358	6.727	90.0	90.0	120.0
DFT	50.713	8.31	8.31	6.783	90.0	90.0	120.0

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

1	2	3	4	5	6
17.6	12.9	6.3	0.0	0.0	0.0
12.9	17.6	6.3	0.0	0.0	0.0
6.3	6.3	25.0	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	2.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.856	8.334	8.334	13.527	90.0	90.0	120.0
DFT	50.749	8.316	8.316	13.556	90.0	90.0	120.0

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

1	2	3	4	5	6
18.5	12.5	5.2	0.0	0.0	0.0
12.5	18.5	5.2	0.0	0.0	0.0
5.2	5.2	26.1	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	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.748	10.745	10.745	3.938	90.0	90.0	120.0
DFT	44.69	10.851	10.851	3.945	90.0	90.0	120.0

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

1	2	3	4	5	6
11.6	7.6	4.7	0.0	0.0	0.0
7.6	10.9	4.6	0.0	0.0	0.0
4.7	4.6	21.7	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	3.2	0.0
0.0	0.0	0.0	0.0	0.0	1.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.419	10.568	10.568	4.514	90.0	90.0	90.0
DFT	51.311	10.681	10.681	4.498	90.0	90.0	90.0

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

1	2	3	4	5	6
23.9	6.1	11.9	0.0	0.0	5.4
6.1	23.9	11.9	0.0	0.0	-5.4
11.9	11.9	22.9	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
5.4	-5.4	0.0	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.015	7.115	7.115	11.499	90.0	90.0	120.0
DFT	42.206	7.089	7.089	11.638	90.0	90.0	120.0

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

1	2	3	4	5	6
23.1	10.7	10.2	0.0	0.0	0.0
10.7	23.1	10.2	0.0	0.0	0.0
10.2	10.2	24.8	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.871	7.13	7.13	10.195	90.0	90.0	120.0
DFT	49.792	7.116	7.116	10.22	90.0	90.0	120.0

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

1	2	3	4	5	6
21.7	14.1	6.9	0.0	0.0	0.0
14.1	21.7	6.9	0.0	0.0	0.0
6.9	6.9	33.3	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	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.191	9.295	9.295	9.295	90.0	90.0	90.0
DFT	51.094	9.35	9.35	9.35	90.0	90.0	90.0

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

1	2	3	4	5	6
17.6	14.0	14.0	0.0	0.0	0.0
14.0	17.6	14.0	0.0	0.0	0.0
14.0	14.0	17.6	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	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	48.738	6.489	6.489	8.018	90.0	90.0	120.0
DFT	49.321	6.538	6.538	7.994	90.0	90.0	120.0

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

1	2	3	4	5	6
23.6	11.9	7.2	0.0	0.0	0.0
11.9	23.6	7.2	0.0	0.0	0.0
7.2	7.2	28.0	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
0.0	0.0	0.0	0.0	0.0	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.831	5.88	5.88	5.88	90.0	90.0	90.0
DFT	50.411	5.864	5.864	5.864	90.0	90.0	90.0

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

1	2	3	4	5	6
13.6	10.8	10.8	0.0	0.0	0.0
10.8	13.6	10.8	0.0	0.0	0.0
10.8	10.8	13.6	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.893	4.133	4.133	12.952	90.0	90.0	120.0
DFT	48.127	4.142	4.142	12.959	90.0	90.0	120.0

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

1	2	3	4	5	6
20.9	14.2	7.3	0.0	0.0	0.0
14.2	20.9	7.3	0.0	0.0	0.0
7.3	7.3	17.1	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.151	5.398	5.398	11.574	90.0	90.0	90.0
DFT	42.058	5.417	5.417	11.464	90.0	90.0	90.0

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

1	2	3	4	5	6
10.7	13.2	10.0	0.0	0.0	0.0
13.2	10.7	10.0	0.0	0.0	0.0
10.0	10.0	13.7	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.212	10.03	10.03	4.693	90.0	90.0	90.0
DFT	47.554	10.128	10.128	4.636	90.0	90.0	90.0

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

1	2	3	4	5	6
16.4	3.0	8.6	0.0	0.0	0.0
3.0	16.4	8.6	0.0	0.0	0.0
8.6	8.6	15.9	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.906	7.199	7.199	13.345	90.0	90.0	120.0
DFT	57.512	7.928	7.928	12.678	90.0	90.0	120.0

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

1	2	3	4	5	6
19.0	14.8	6.9	0.0	0.0	0.0
14.8	19.0	6.9	0.0	0.0	0.0
6.9	6.9	23.1	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	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.862	6.785	6.785	9.901	90.0	90.0	120.0
DFT	43.8	6.777	6.777	9.91	90.0	90.0	120.0

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

1	2	3	4	5	6
13.5	7.0	2.9	0.0	0.0	0.0
7.0	13.5	2.9	0.0	0.0	0.0
2.9	2.9	21.8	0.0	0.0	0.0
0.0	0.0	0.0	-2.9	0.0	0.0
0.0	0.0	0.0	0.0	-2.9	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.49	9.125	9.125	9.125	90.0	90.0	90.0
DFT	47.37	9.117	9.117	9.117	90.0	90.0	90.0

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

1	2	3	4	5	6
12.2	11.8	11.8	0.0	0.0	0.0
11.8	12.2	11.8	0.0	0.0	0.0
11.8	11.8	12.2	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	41.643	7.817	7.817	12.59	90.0	90.0	120.0
DFT	42.007	7.85	7.85	12.593	90.0	90.0	120.0

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

1	2	3	4	5	6
13.7	8.5	4.7	0.0	0.0	0.0
8.5	13.7	4.7	0.0	0.0	0.0
4.7	4.7	18.9	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	3.2	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.618	5.442	5.442	22.481	90.0	90.0	90.0
DFT	42.163	5.511	5.511	22.209	90.0	90.0	90.0

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

1	2	3	4	5	6
10.7	10.1	8.0	0.0	0.0	0.0
10.1	10.7	8.0	0.0	0.0	0.0
8.0	8.0	9.8	0.0	0.0	0.0
0.0	0.0	0.0	7.1	0.0	0.0
0.0	0.0	0.0	0.0	7.1	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.695	4.504	4.504	4.504	90.0	90.0	90.0
DFT	45.408	4.486	4.486	4.513	90.0	90.0	90.0

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

1	2	3	4	5	6
21.1	11.9	11.9	0.0	0.0	0.0
11.9	21.1	11.9	0.0	0.0	0.0
11.9	11.9	21.1	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.363	8.715	8.715	8.715	90.0	90.0	90.0
DFT	41.617	8.732	8.732	8.732	90.0	90.0	90.0

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

1	2	3	4	5	6
13.0	9.7	9.7	0.0	0.0	0.0
9.7	13.0	9.7	0.0	0.0	0.0
9.7	9.7	13.0	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	6.3