pair-50 (Ca-Ag-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	Ca
0.3333	-0.2619	icsd-30446-10-[Fe2B]
0.4	-0.3092	icsd-639227-01-[Si2U3]
0.5	-0.3271	icsd-42428-01-[Fe3Pt]
0.5	-0.3271	icsd-102712-01-[CoU]
0.5	-0.3271	icsd-108707-01-[HgMn]
0.5	-0.3271	icsd-633467-01-[FeSe(tP2)]
0.5	-0.3271	icsd-59508-01-[AuCu]
0.5	-0.3271	icsd-106325-01-[BiIn]
0.5	-0.3271	icsd-650527-01-[CsCl]
0.5	-0.3271	icsd-168897-01-[LaI]
0.5	-0.3271	icsd-626692-01-[Nickeline-NiAs]
0.6667	-0.2951	icsd-625334-01-[Laves(2H)-MgZn2]
0.8	-0.1822	icsd-107998-10-[MoNi4]
1.0	0.0	Ag

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-625334-01-[Laves(2H)-MgZn2]	-2.61797	-2.61808
icsd-246555-10-[Co2Nd]	-2.60505	-2.60446
icsd-59586-01-[Pd5Th3]	-2.58869	-2.59663
icsd-107998-10-[MoNi4]	-2.5866	-2.58789
icsd-104506-01-[Ni3Sn]	-2.58614	-2.58651
icsd-260285-01-[UCl3]	-2.58611	-2.58645
icsd-105191-01-[Al3Ti]	-2.58114	-2.58036
icsd-420250-01-[LiPd2Tl]	-2.58113	-2.58036
icsd-58471-01-[CuZr2]	-2.57851	-2.57869
icsd-652553-10-[AlCr2-MoSi2]	-2.5785	-2.57869
icsd-58607-10-[Au2Ti]	-2.5785	-2.5787
icsd-189695-01-[CuHg2Ti]	-2.57458	-2.57527
icsd-188260-10-[Heusler-AlCu2Mn]	-2.57457	-2.57527
icsd-610464-10-[PbClF/Cu2Sb]	-2.57252	-2.57189
icsd-105726-01-[Pd5Ti3]	-2.57095	-2.57061
icsd-629380-10-[Al3Os2]	-2.56681	-2.56658
icsd-409859-10-[La2Sb]	-2.5663	-2.56623
icsd-649037-01-[Ni3Ti]	-2.55581	-2.56293
icsd-416747-01-[Al3Zr]	-2.55495	-2.56143
icsd-640726-10-[CuSmP2]	-2.55491	-2.56143
icsd-643301-01-[Au3Cd]	-2.5549	-2.56143
icsd-150584-10-[Fe13Ge3]	-2.54952	-2.548
icsd-105521-10-[Al5W]	-2.54905	-2.54868
icsd-42428-01-[Fe3Pt]	-2.5478	-2.54707
icsd-106325-01-[BiIn]	-2.54776	-2.54719
icsd-650527-01-[CsCl]	-2.54772	-2.54704
icsd-59508-01-[AuCu]	-2.54772	-2.54702
icsd-108707-01-[HgMn]	-2.54771	-2.54702
icsd-633467-01-[FeSe(tP2)]	-2.54771	-2.54702
icsd-102712-01-[CoU]	-2.54768	-2.54705
icsd-69557-10-[CdI2(hP9)]	-2.54727	-2.5491
icsd-103995-01-[Ga3Ti2]	-2.54515	-2.54589
icsd-105948-01-[InNi2]	-2.54289	-2.54382
icsd-161133-10-[Fe2Si(HT)]	-2.54289	-2.54382
icsd-69199-01-[U3Si]	-2.53174	-2.52954
icsd-181127-10-[Auricupride-AuCu3]	-2.53156	-2.5295
icsd-609153-01-[AlPt3]	-2.53156	-2.52955
icsd-99787-10-[Fe3Pt]	-2.53156	-2.5295
icsd-648572-01-[CuInPt2]	-2.53156	-2.5295
icsd-639879-10-[In5In4]	-2.53097	-2.53571
icsd-16504-01-[CrSi2]	-2.52731	-2.52477
icsd-155842-10-[Co5Fe11]	-2.52457	-2.51006
icsd-618295-01-[MoC1-x]	-2.51967	-2.52099
icsd-58745-01-[Fe6Ge6Mg]	-2.51864	-2.52308
icsd-611176-01-[Fe2P]	-2.50018	-2.49789
icsd-659829-01-[Al2Li3]	-2.49607	-2.49254
icsd-30446-01-[Fe2B]	-2.49425	-2.49433
icsd-629406-10-[Cu4Ti3]	-2.48955	-2.48631
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.47424	-2.47368
icsd-16606-01-[Nb3Te4]	-2.47361	-2.48398
icsd-639227-01-[Si2U3]	-2.46632	-2.46469
icsd-55492-01-[BaPt]	-2.46493	-2.4666
icsd-239-10-[Cu3Se2]	-2.46259	-2.4632
icsd-635642-01-[Hg5Mn2]	-2.46071	-2.46277
icsd-42773-10-[IrGe4]	-2.45364	-2.46323
icsd-185626-10-[Al3Ni2]	-2.45217	-2.45382
icsd-100654-01-[BiSe]	-2.45018	-2.4509
icsd-639879-01-[In5In4]	-2.44522	-2.44119
icsd-635060-01-[Fersilicite-FeSi]	-2.44033	-2.45127
icsd-97006-10-[InMg2]	-2.43967	-2.43972
icsd-169457-10-[ZrH2]	-2.43567	-2.43564
icsd-629380-01-[Al3Os2]	-2.42471	-2.42691
icsd-106786-10-[Hg2Pt]	-2.42156	-2.42108
icsd-648748-10-[Pd4Se]	-2.41869	-2.41914
icsd-611457-01-[NbAs]	-2.41721	-2.41653
icsd-105636-01-[PbU]	-2.41721	-2.41653
icsd-262070-01-[AlLi(hP8)]	-2.40675	-2.40666
icsd-103995-10-[Ga3Ti2]	-2.39613	-2.394
icsd-105726-10-[Pd5Ti3]	-2.39492	-2.39702
icsd-629406-01-[Cu4Ti3]	-2.38939	-2.38702
icsd-16606-10-[Nb3Te4]	-2.38911	-2.38806
icsd-185626-01-[Al3Ni2]	-2.38865	-2.39357
icsd-181788-01-[NaCl]	-2.38195	-2.3813
icsd-42472-01-[CoO]	-2.38195	-2.38133
icsd-52294-01-[GeTe(supercell)]	-2.38121	-2.38103
icsd-659806-01-[GeTe(subcell)]	-2.3812	-2.38103
icsd-639037-01-[HgIn]	-2.38118	-2.38103
icsd-639227-10-[Si2U3]	-2.37872	-2.37904
icsd-659856-01-[LiPt]	-2.37764	-2.3789
icsd-644708-01-[WC]	-2.37764	-2.3789
icsd-30446-10-[Fe2B]	-2.37642	-2.37016
icsd-618702-01-[ScTe]	-2.37253	-2.36905
icsd-611618-01-[TiAs]	-2.37253	-2.36905
icsd-611176-10-[Fe2P]	-2.36668	-2.36521
icsd-73839-10-[Ni3S2]	-2.36662	-2.36309
icsd-239-01-[Cu3Se2]	-2.36383	-2.36631
icsd-626692-01-[Nickeline-NiAs]	-2.36192	-2.36692
icsd-168897-01-[LaI]	-2.36192	-2.36692
icsd-58471-10-[CuZr2]	-2.34516	-2.34668
icsd-652553-01-[AlCr2-MoSi2]	-2.34516	-2.34668
icsd-58607-01-[Au2Ti]	-2.34516	-2.34668
icsd-103775-01-[NaTl]	-2.32719	-2.32659
icsd-240119-01-[AlLi]	-2.32719	-2.32648
icsd-409859-01-[La2Sb]	-2.31932	-2.31935
icsd-610464-01-[PbClF/Cu2Sb]	-2.31807	-2.31973
icsd-167735-10-[Ru2B3]	-2.31385	-2.31391
icsd-5258-01-[FeSi2]	-2.3058	-2.30643
icsd-59586-10-[Pd5Th3]	-2.30096	-2.29373
icsd-161133-01-[Fe2Si(HT)]	-2.28503	-2.28678
icsd-105948-10-[InNi2]	-2.28503	-2.28678
icsd-638227-01-[Fluorite-CaF2]	-2.28278	-2.28226
icsd-248490-01-[Pt2Si]	-2.28278	-2.28228
icsd-169457-01-[ZrH2]	-2.28277	-2.28228
icsd-73839-01-[Ni3S2]	-2.27397	-2.29624
icsd-655706-10-[Cu2Te(HT)]	-2.26267	-2.26275
icsd-106786-01-[Hg2Pt]	-2.25721	-2.25863
icsd-5258-10-[FeSi2]	-2.24432	-2.24223
icsd-638227-10-[Fluorite-CaF2]	-2.22562	-2.2254
icsd-248490-10-[Pt2Si]	-2.22561	-2.22513
icsd-69557-01-[CdI2(hP9)]	-2.2223	-2.21941
icsd-635208-01-[CoGa3]	-2.20983	-2.20746
icsd-155842-01-[Co5Fe11]	-2.20664	-2.20478
icsd-16504-10-[CrSi2]	-2.19369	-2.19508
icsd-659829-10-[Al2Li3]	-2.18652	-2.18624
icsd-107998-01-[MoNi4]	-2.16371	-2.16188
icsd-42773-01-[IrGe4]	-2.15969	-2.15164
icsd-648748-01-[Pd4Se]	-2.15722	-2.15786
icsd-161109-01-[CoSn]	-2.1312	-2.1328
icsd-104506-10-[Ni3Sn]	-2.12794	-2.12691
icsd-260285-10-[UCl3]	-2.12793	-2.12692
icsd-649037-10-[Ni3Ti]	-2.12477	-2.12266
icsd-181127-01-[Auricupride-AuCu3]	-2.12237	-2.12335
icsd-69199-10-[U3Si]	-2.12237	-2.12338
icsd-648572-10-[CuInPt2]	-2.12237	-2.12335
icsd-609153-10-[AlPt3]	-2.12237	-2.12336
icsd-99787-01-[Fe3Pt]	-2.12235	-2.12334
icsd-167735-01-[Ru2B3]	-2.10758	-2.10703
icsd-643301-10-[Au3Cd]	-2.10735	-2.10738
icsd-416747-10-[Al3Zr]	-2.10735	-2.10738
icsd-640726-01-[CuSmP2]	-2.10734	-2.10738
icsd-635642-10-[Hg5Mn2]	-2.10356	-2.12588
icsd-105191-10-[Al3Ti]	-2.08616	-2.08554
icsd-420250-10-[LiPd2Tl]	-2.08615	-2.08553
icsd-635208-10-[CoGa3]	-2.06487	-2.05873
icsd-188260-01-[Heusler-AlCu2Mn]	-2.06213	-2.05993
icsd-189695-10-[CuHg2Ti]	-2.06212	-2.05993
icsd-97006-01-[InMg2]	-2.0348	-2.03407
icsd-150584-01-[Fe13Ge3]	-2.01562	-2.01367
icsd-105521-01-[Al5W]	-1.97985	-1.98286
icsd-108762-01-[Hg4Pt]	-1.97627	-1.97586
icsd-639148-01-[NiHg4]	-1.97627	-1.97586
icsd-424636-01-[MnGa4]	-1.97627	-1.97586
icsd-424636-10-[MnGa4]	-1.84291	-1.84246
icsd-108762-10-[Hg4Pt]	-1.8429	-1.84245
icsd-639148-10-[NiHg4]	-1.8429	-1.84245
icsd-655706-01-[Cu2Te(HT)]	-1.81004	-1.80967
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.78167	-1.78096
icsd-58745-10-[Fe6Ge6Mg]	-1.74607	-1.72962
icsd-625334-10-[Laves(2H)-MgZn2]	-1.73432	-1.73403
icsd-246555-01-[Co2Nd]	-1.67788	-1.67834

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.529	7.42	7.42	7.42	90.0	90.0	90.0
DFT	25.732	7.439	7.439	7.439	90.0	90.0	90.0

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

1	2	3	4	5	6
60.0	22.7	22.7	0.0	0.0	0.0
22.7	60.0	22.7	0.0	0.0	0.0
22.7	22.7	60.0	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.482	6.452	6.452	7.101	90.0	90.0	140.28
DFT	30.099	5.456	5.456	7.006	90.0	90.0	120.0

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

1	2	3	4	5	6
48.9	21.5	25.8	0.0	0.0	12.1
21.5	60.2	29.6	0.0	0.0	-7.4
25.8	29.6	53.2	0.0	0.0	1.6
0.0	0.0	0.0	18.4	2.2	0.0
0.0	0.0	0.0	2.2	13.1	0.0
12.1	-7.4	1.6	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.28	3.872	3.872	4.202	90.0	90.0	120.0
DFT	29.174	4.097	4.097	4.014	90.0	90.0	120.0

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

1	2	3	4	5	6
34.3	25.9	37.1	0.0	0.0	0.0
25.9	34.3	37.1	0.0	0.0	0.0
37.1	37.1	67.5	0.0	0.0	0.0
0.0	0.0	0.0	31.4	0.0	0.0
0.0	0.0	0.0	0.0	31.4	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.41	9.607	9.607	3.837	90.0	90.0	90.0
DFT	35.467	9.633	9.633	3.822	90.0	90.0	90.0

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

1	2	3	4	5	6
41.9	23.5	24.6	0.0	0.0	7.7
23.5	41.9	24.6	0.0	0.0	-7.7
24.6	24.6	57.0	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
7.7	-7.7	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.945	4.449	4.449	8.464	90.0	90.0	90.0
DFT	20.951	4.508	4.508	8.247	90.0	90.0	90.0

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

1	2	3	4	5	6
69.3	48.7	53.6	0.0	0.0	0.0
48.7	69.3	53.6	0.0	0.0	0.0
53.6	53.6	99.2	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.529	3.71	3.71	3.71	90.0	90.0	90.0
DFT	25.728	3.719	3.719	3.719	90.0	90.0	90.0

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

1	2	3	4	5	6
60.0	22.7	22.7	0.0	0.0	0.0
22.7	60.0	22.7	0.0	0.0	0.0
22.7	22.7	60.0	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.06	5.043	5.043	5.043	90.0	90.0	90.0
DFT	32.344	5.058	5.058	5.058	90.0	90.0	90.0

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

1	2	3	4	5	6
43.5	27.0	27.0	0.0	0.0	0.0
27.0	43.5	27.0	0.0	0.0	0.0
27.0	27.0	43.5	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.065	4.723	4.723	8.356	90.0	90.0	90.0
DFT	31.417	4.763	4.763	8.309	90.0	90.0	90.0

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

1	2	3	4	5	6
45.4	35.9	29.5	0.0	0.0	0.0
35.9	45.4	29.5	0.0	0.0	0.0
29.5	29.5	66.6	0.0	0.0	0.0
0.0	0.0	0.0	17.9	0.0	0.0
0.0	0.0	0.0	0.0	17.9	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.857	4.412	4.412	17.146	90.0	90.0	90.0
DFT	20.981	4.482	4.482	16.708	90.0	90.0	90.0

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

1	2	3	4	5	6
76.9	46.8	50.1	0.0	0.0	0.0
46.8	76.9	50.1	0.0	0.0	0.0
50.1	50.1	88.5	0.0	0.0	0.0
0.0	0.0	0.0	27.1	0.0	0.0
0.0	0.0	0.0	0.0	27.1	0.0
0.0	0.0	0.0	0.0	0.0	23.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.555	5.967	5.967	5.967	90.0	90.0	90.0
DFT	26.657	5.974	5.974	5.974	90.0	90.0	90.0

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

1	2	3	4	5	6
38.4	27.0	27.0	0.0	0.0	0.0
27.0	38.4	27.0	0.0	0.0	0.0
27.0	27.0	38.4	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 (Si2U3(D5a)(x=0.40))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.503	8.293	8.293	4.144	90.0	90.0	90.0
DFT	29.148	8.216	8.216	4.318	90.0	90.0	90.0

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

1	2	3	4	5	6
72.7	35.8	31.5	0.0	0.0	0.0
35.8	72.7	31.5	0.0	0.0	0.0
31.5	31.5	34.5	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.424	8.973	8.973	4.179	90.0	90.0	120.0
DFT	32.187	7.173	7.173	5.779	90.0	90.0	120.0

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

1	2	3	4	5	6
26.6	17.3	20.8	0.0	0.0	0.0
17.3	26.6	20.8	0.0	0.0	0.0
20.8	20.8	38.9	0.0	0.0	0.0
0.0	0.0	0.0	18.9	0.0	0.0
0.0	0.0	0.0	0.0	18.9	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.802	4.479	15.403	6.47	90.0	90.0	90.0
DFT	24.575	4.532	15.25	6.401	90.0	90.0	90.0

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

1	2	3	4	5	6
55.9	24.5	34.5	0.0	0.0	0.0
24.5	54.2	20.9	0.0	0.0	0.0
34.5	20.9	56.6	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	20.2	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.062	4.35	4.35	7.63	90.0	90.0	90.0
DFT	24.115	4.366	4.366	7.591	90.0	90.0	90.0

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

1	2	3	4	5	6
64.2	42.0	43.2	0.0	0.0	0.0
42.0	64.2	43.2	0.0	0.0	0.0
43.2	43.2	73.1	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	28.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.176	6.538	6.538	4.792	90.0	90.0	120.0
DFT	21.372	6.332	6.332	4.924	90.0	90.0	120.0

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

1	2	3	4	5	6
32.8	22.6	38.9	0.0	0.0	0.0
22.6	32.8	38.9	0.0	0.0	0.0
38.9	38.9	107.0	0.0	0.0	0.0
0.0	0.0	0.0	28.6	0.0	0.0
0.0	0.0	0.0	0.0	28.6	0.0
0.0	0.0	0.0	0.0	0.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.127	6.282	6.282	9.891	90.0	90.0	120.0
DFT	21.222	6.344	6.344	9.742	90.0	90.0	120.0

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

1	2	3	4	5	6
51.9	27.4	37.5	0.0	0.0	0.0
27.4	51.9	37.5	0.0	0.0	0.0
37.5	37.5	79.8	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	20.1	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.619	8.42	8.42	4.489	90.0	90.0	120.0
DFT	30.868	8.315	8.315	4.64	90.0	90.0	120.0

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

1	2	3	4	5	6
52.8	27.4	38.6	0.0	0.0	0.0
27.4	52.8	38.6	0.0	0.0	0.0
38.6	38.6	58.3	0.0	0.0	0.0
0.0	0.0	0.0	27.0	0.0	0.0
0.0	0.0	0.0	0.0	27.0	0.0
0.0	0.0	0.0	0.0	0.0	12.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.078	6.723	6.723	4.442	90.0	90.0	90.0
DFT	20.212	6.745	6.745	4.443	90.0	90.0	90.0

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

1	2	3	4	5	6
96.4	51.9	46.6	0.0	0.0	-10.0
51.9	96.4	46.6	0.0	0.0	10.0
46.6	46.6	64.8	0.0	0.0	0.0
0.0	0.0	0.0	27.3	0.0	0.0
0.0	0.0	0.0	0.0	27.3	0.0
-10.0	10.0	0.0	0.0	0.0	34.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.525	7.707	7.707	8.053	90.0	90.0	120.0
DFT	40.582	7.003	7.003	11.467	90.0	90.0	120.0

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

1	2	3	4	5	6
42.9	34.3	36.5	0.0	0.0	0.0
34.3	42.9	36.5	0.0	0.0	0.0
36.5	36.5	55.2	0.0	0.0	0.0
0.0	0.0	0.0	18.7	0.0	0.0
0.0	0.0	0.0	0.0	18.7	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.912	5.41	5.41	8.137	90.0	90.0	120.0
DFT	22.947	5.409	5.409	8.152	90.0	90.0	120.0

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

1	2	3	4	5	6
60.5	42.6	19.4	0.0	0.0	0.0
42.6	60.5	19.4	0.0	0.0	0.0
19.4	19.4	68.7	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	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.587	7.016	7.016	7.016	90.0	90.0	90.0
DFT	21.175	6.971	6.971	6.971	90.0	90.0	90.0

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

1	2	3	4	5	6
48.5	48.1	48.1	0.0	0.0	0.0
48.1	48.5	48.1	0.0	0.0	0.0
48.1	48.1	48.5	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.692	5.665	4.726	5.842	90.0	90.0	114.65
DFT	22.941	5.113	5.113	6.08	90.0	90.0	120.0

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

1	2	3	4	5	6
70.8	44.2	23.9	0.0	0.0	-2.0
44.2	85.2	44.2	0.0	0.0	-6.4
23.9	44.2	82.5	0.0	0.0	-11.8
0.0	0.0	0.0	26.7	-9.7	0.0
0.0	0.0	0.0	-9.7	10.1	0.0
-2.0	-6.4	-11.8	0.0	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.032	4.382	4.382	4.382	90.0	90.0	90.0
DFT	21.253	4.397	4.397	4.397	90.0	90.0	90.0

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

1	2	3	4	5	6
77.2	49.1	49.1	0.0	0.0	0.0
49.1	77.2	49.1	0.0	0.0	0.0
49.1	49.1	77.2	0.0	0.0	0.0
0.0	0.0	0.0	29.2	0.0	0.0
0.0	0.0	0.0	0.0	29.2	0.0
0.0	0.0	0.0	0.0	0.0	29.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.529	3.71	5.246	7.42	90.0	90.0	135.0
DFT	29.198	4.057	4.057	8.194	90.0	90.0	120.0

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

1	2	3	4	5	6
60.0	22.7	22.7	0.0	0.0	0.0
22.7	60.0	22.7	0.0	0.0	0.0
22.7	22.7	60.0	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.262	4.951	4.951	10.857	90.0	90.0	90.0
DFT	32.85	4.946	4.946	10.744	90.0	90.0	90.0

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

1	2	3	4	5	6
2.7	63.8	27.3	0.0	0.0	0.0
63.8	2.7	27.3	0.0	0.0	0.0
27.3	27.3	44.4	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	23.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.801	9.685	7.124	3.739	90.0	90.0	90.0
DFT	26.512	8.316	8.316	3.834	90.0	90.0	90.0

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

1	2	3	4	5	6
64.0	31.8	21.8	0.0	0.0	0.0
31.8	72.1	29.6	0.0	0.0	0.0
21.8	29.6	42.5	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.451	5.757	5.757	9.386	90.0	90.0	120.0
DFT	22.53	5.774	5.774	9.365	90.0	90.0	120.0

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

1	2	3	4	5	6
85.3	47.8	42.6	0.0	0.0	0.0
47.8	85.3	42.6	0.0	0.0	0.0
42.6	42.6	111.1	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	15.2	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.404	6.527	5.374	8.842	90.0	90.0	114.31
DFT	30.359	6.021	6.021	8.703	90.0	90.0	120.0

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

1	2	3	4	5	6
41.4	23.3	16.8	0.0	0.0	-7.1
23.3	45.6	21.3	0.0	0.0	4.8
16.8	21.3	56.3	0.0	0.0	-2.5
0.0	0.0	0.0	-24369.3	-22040.6	0.0
0.0	0.0	0.0	-22040.6	21869.4	0.0
-7.1	4.8	-2.5	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.373	7.306	7.306	7.306	90.0	90.0	90.0
DFT	24.263	7.295	7.295	7.295	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	45.6	45.6	0.0	0.0	0.0
45.6	36.2	45.6	0.0	0.0	0.0
45.6	45.6	36.2	0.0	0.0	0.0
0.0	0.0	0.0	9.4	0.0	0.0
0.0	0.0	0.0	0.0	9.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.707	7.139	7.139	11.495	90.0	90.0	120.0
DFT	32.305	7.163	7.163	11.634	90.0	90.0	120.0

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

1	2	3	4	5	6
52.5	29.7	17.8	0.0	0.0	0.0
29.7	52.5	17.8	0.0	0.0	0.0
17.8	17.8	49.5	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	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.346	5.11	5.11	19.816	90.0	90.0	90.0
DFT	32.471	5.011	5.011	20.687	90.0	90.0	90.0

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

1	2	3	4	5	6
33.9	35.5	28.1	0.0	0.0	0.0
35.5	33.9	28.1	0.0	0.0	0.0
28.1	28.1	29.6	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	0.0	0.0	0.0	20.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.529	3.71	3.71	3.71	90.0	90.0	90.0
DFT	25.707	3.713	3.713	3.73	90.0	90.0	90.0

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

1	2	3	4	5	6
60.0	22.7	22.7	0.0	0.0	0.0
22.7	60.0	22.7	0.0	0.0	0.0
22.7	22.7	60.0	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.016	7.831	7.831	7.831	90.0	90.0	90.0
DFT	32.142	8.012	8.012	8.012	90.0	90.0	90.0

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

1	2	3	4	5	6
26.5	20.6	20.6	0.0	0.0	0.0
20.6	26.5	20.6	0.0	0.0	0.0
20.6	20.6	26.5	0.0	0.0	0.0
0.0	0.0	0.0	12.1	0.0	0.0
0.0	0.0	0.0	0.0	12.1	0.0
0.0	0.0	0.0	0.0	0.0	12.1