pair-51 (Ca-Au-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	-0.6384	icsd-611176-10-[Fe2P]
0.4	-0.7216	icsd-639227-01-[Si2U3]
0.5	-0.7899	icsd-42428-01-[Fe3Pt]
0.5	-0.7899	icsd-102712-01-[CoU]
0.5	-0.7899	icsd-108707-01-[HgMn]
0.5	-0.7899	icsd-633467-01-[FeSe(tP2)]
0.5	-0.7899	icsd-59508-01-[AuCu]
0.5	-0.7899	icsd-106325-01-[BiIn]
0.5	-0.7899	icsd-650527-01-[CsCl]
0.625	-0.7572	icsd-59586-01-[Pd5Th3]
0.75	-0.5534	icsd-105191-01-[Al3Ti]
0.75	-0.5534	icsd-420250-01-[LiPd2Tl]
0.8	-0.4514	icsd-107998-10-[MoNi4]
1.0	0.0	Au

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-59586-01-[Pd5Th3]	-3.37944	-3.39138
icsd-652553-10-[AlCr2-MoSi2]	-3.3475	-3.34681
icsd-58607-10-[Au2Ti]	-3.3475	-3.34681
icsd-58471-01-[CuZr2]	-3.3475	-3.34681
icsd-610464-10-[PbClF/Cu2Sb]	-3.32859	-3.3276
icsd-105726-01-[Pd5Ti3]	-3.32303	-3.33026
icsd-629380-10-[Al3Os2]	-3.32297	-3.32285
icsd-161133-10-[Fe2Si(HT)]	-3.31987	-3.32025
icsd-105948-01-[InNi2]	-3.31986	-3.32025
icsd-409859-10-[La2Sb]	-3.31827	-3.31846
icsd-625334-01-[Laves(2H)-MgZn2]	-3.31619	-3.31581
icsd-104506-01-[Ni3Sn]	-3.31528	-3.3161
icsd-260285-01-[UCl3]	-3.31526	-3.31614
icsd-105191-01-[Al3Ti]	-3.30901	-3.30701
icsd-420250-01-[LiPd2Tl]	-3.30901	-3.30701
icsd-649037-01-[Ni3Ti]	-3.30516	-3.29594
icsd-246555-10-[Co2Nd]	-3.30074	-3.29998
icsd-69557-10-[CdI2(hP9)]	-3.2967	-3.29704
icsd-189695-01-[CuHg2Ti]	-3.29132	-3.29068
icsd-188260-10-[Heusler-AlCu2Mn]	-3.29132	-3.29067
icsd-16504-01-[CrSi2]	-3.29054	-3.29074
icsd-103995-01-[Ga3Ti2]	-3.28898	-3.28973
icsd-416747-01-[Al3Zr]	-3.28578	-3.2906
icsd-640726-10-[CuSmP2]	-3.28578	-3.2906
icsd-643301-01-[Au3Cd]	-3.28576	-3.2906
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.28041	-3.27981
icsd-102712-01-[CoU]	-3.27317	-3.27539
icsd-650527-01-[CsCl]	-3.27317	-3.27489
icsd-106325-01-[BiIn]	-3.27315	-3.27483
icsd-59508-01-[AuCu]	-3.27313	-3.27485
icsd-108707-01-[HgMn]	-3.27313	-3.27485
icsd-633467-01-[FeSe(tP2)]	-3.27313	-3.27485
icsd-42428-01-[Fe3Pt]	-3.27313	-3.27533
icsd-611176-01-[Fe2P]	-3.27182	-3.26611
icsd-635642-01-[Hg5Mn2]	-3.27149	-3.27818
icsd-107998-10-[MoNi4]	-3.27037	-3.27171
icsd-639879-10-[In5In4]	-3.2698	-3.27315
icsd-609153-01-[AlPt3]	-3.26629	-3.26428
icsd-69199-01-[U3Si]	-3.26629	-3.26431
icsd-181127-10-[Auricupride-AuCu3]	-3.26629	-3.26439
icsd-648572-01-[CuInPt2]	-3.26629	-3.26439
icsd-99787-10-[Fe3Pt]	-3.26629	-3.26439
icsd-239-10-[Cu3Se2]	-3.26579	-3.26597
icsd-155842-10-[Co5Fe11]	-3.25503	-3.24794
icsd-30446-01-[Fe2B]	-3.2476	-3.24847
icsd-618295-01-[MoC1-x]	-3.2334	-3.23324
icsd-185626-10-[Al3Ni2]	-3.22804	-3.23118
icsd-659829-01-[Al2Li3]	-3.22321	-3.22652
icsd-5258-01-[FeSi2]	-3.21396	-3.21441
icsd-150584-10-[Fe13Ge3]	-3.21162	-3.20935
icsd-106786-10-[Hg2Pt]	-3.20665	-3.20604
icsd-55492-01-[BaPt]	-3.2052	-3.20833
icsd-105521-10-[Al5W]	-3.20247	-3.20145
icsd-16606-01-[Nb3Te4]	-3.19783	-3.20081
icsd-648748-10-[Pd4Se]	-3.19038	-3.19139
icsd-629406-10-[Cu4Ti3]	-3.18496	-3.19132
icsd-639227-10-[Si2U3]	-3.18434	-3.18647
icsd-635060-01-[Fersilicite-FeSi]	-3.18211	-3.18329
icsd-42773-10-[IrGe4]	-3.17801	-3.19605
icsd-42472-01-[CoO]	-3.16206	-3.16086
icsd-181788-01-[NaCl]	-3.16206	-3.16087
icsd-52294-01-[GeTe(supercell)]	-3.16176	-3.16101
icsd-639037-01-[HgIn]	-3.16176	-3.161
icsd-659806-01-[GeTe(subcell)]	-3.16171	-3.16099
icsd-73839-10-[Ni3S2]	-3.1523	-3.14845
icsd-618702-01-[ScTe]	-3.14439	-3.14634
icsd-611618-01-[TiAs]	-3.14436	-3.14634
icsd-659856-01-[LiPt]	-3.14136	-3.13819
icsd-644708-01-[WC]	-3.14136	-3.13819
icsd-100654-01-[BiSe]	-3.13663	-3.13438
icsd-626692-01-[Nickeline-NiAs]	-3.13156	-3.13791
icsd-168897-01-[LaI]	-3.13156	-3.13791
icsd-611457-01-[NbAs]	-3.11945	-3.11946
icsd-105636-01-[PbU]	-3.11944	-3.11946
icsd-58745-01-[Fe6Ge6Mg]	-3.11486	-3.11277
icsd-169457-10-[ZrH2]	-3.10272	-3.10275
icsd-248490-10-[Pt2Si]	-3.10267	-3.10267
icsd-638227-10-[Fluorite-CaF2]	-3.10261	-3.10237
icsd-639879-01-[In5In4]	-3.09828	-3.0901
icsd-639227-01-[Si2U3]	-3.08799	-3.08786
icsd-167735-10-[Ru2B3]	-3.04957	-3.04934
icsd-16606-10-[Nb3Te4]	-3.0492	-3.02776
icsd-262070-01-[AlLi(hP8)]	-3.03716	-3.03716
icsd-185626-01-[Al3Ni2]	-3.03504	-3.04
icsd-635208-10-[CoGa3]	-3.03375	-3.04199
icsd-629380-01-[Al3Os2]	-3.02922	-3.02959
icsd-97006-10-[InMg2]	-3.02739	-3.02693
icsd-239-01-[Cu3Se2]	-3.02016	-3.02304
icsd-655706-10-[Cu2Te(HT)]	-3.0182	-3.01577
icsd-103995-10-[Ga3Ti2]	-2.99894	-2.99599
icsd-240119-01-[AlLi]	-2.98017	-2.98034
icsd-103775-01-[NaTl]	-2.98017	-2.98038
icsd-629406-01-[Cu4Ti3]	-2.97203	-2.97529
icsd-105726-10-[Pd5Ti3]	-2.9647	-2.96757
icsd-611176-10-[Fe2P]	-2.93083	-2.90905
icsd-73839-01-[Ni3S2]	-2.89348	-2.93282
icsd-30446-10-[Fe2B]	-2.89216	-2.89204
icsd-610464-01-[PbClF/Cu2Sb]	-2.86242	-2.85779
icsd-248490-01-[Pt2Si]	-2.86038	-2.85918
icsd-638227-01-[Fluorite-CaF2]	-2.86038	-2.85925
icsd-169457-01-[ZrH2]	-2.86036	-2.85918
icsd-58607-01-[Au2Ti]	-2.86011	-2.86411
icsd-58471-10-[CuZr2]	-2.86005	-2.86408
icsd-652553-01-[AlCr2-MoSi2]	-2.86004	-2.86408
icsd-59586-10-[Pd5Th3]	-2.85422	-2.85253
icsd-409859-01-[La2Sb]	-2.85173	-2.85488
icsd-161109-01-[CoSn]	-2.84773	-2.84881
icsd-106786-01-[Hg2Pt]	-2.81662	-2.8111
icsd-161133-01-[Fe2Si(HT)]	-2.79957	-2.79786
icsd-105948-10-[InNi2]	-2.79957	-2.79786
icsd-5258-10-[FeSi2]	-2.77167	-2.77503
icsd-69557-01-[CdI2(hP9)]	-2.75221	-2.75439
icsd-659829-10-[Al2Li3]	-2.74012	-2.73877
icsd-16504-10-[CrSi2]	-2.68414	-2.68346
icsd-155842-01-[Co5Fe11]	-2.65403	-2.64563
icsd-635208-01-[CoGa3]	-2.6011	-2.61688
icsd-639148-10-[NiHg4]	-2.5634	-2.56277
icsd-108762-10-[Hg4Pt]	-2.5634	-2.56277
icsd-424636-10-[MnGa4]	-2.5634	-2.56277
icsd-635642-10-[Hg5Mn2]	-2.51704	-2.53688
icsd-42773-01-[IrGe4]	-2.48932	-2.49405
icsd-648748-01-[Pd4Se]	-2.48472	-2.48739
icsd-107998-01-[MoNi4]	-2.4751	-2.47988
icsd-260285-10-[UCl3]	-2.47099	-2.48101
icsd-104506-10-[Ni3Sn]	-2.47098	-2.481
icsd-99787-01-[Fe3Pt]	-2.46694	-2.46661
icsd-69199-10-[U3Si]	-2.46687	-2.46662
icsd-609153-10-[AlPt3]	-2.46686	-2.46661
icsd-648572-10-[CuInPt2]	-2.46685	-2.46665
icsd-181127-01-[Auricupride-AuCu3]	-2.46685	-2.46665
icsd-649037-10-[Ni3Ti]	-2.46639	-2.47031
icsd-416747-10-[Al3Zr]	-2.44583	-2.44791
icsd-640726-01-[CuSmP2]	-2.44583	-2.44792
icsd-643301-10-[Au3Cd]	-2.44579	-2.44791
icsd-167735-01-[Ru2B3]	-2.42709	-2.42686
icsd-420250-10-[LiPd2Tl]	-2.41641	-2.41647
icsd-105191-10-[Al3Ti]	-2.4164	-2.41647
icsd-189695-10-[CuHg2Ti]	-2.40709	-2.39472
icsd-188260-01-[Heusler-AlCu2Mn]	-2.40708	-2.39472
icsd-639148-01-[NiHg4]	-2.32336	-2.32712
icsd-108762-01-[Hg4Pt]	-2.32336	-2.32712
icsd-424636-01-[MnGa4]	-2.32336	-2.32712
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.29156	-2.29091
icsd-150584-01-[Fe13Ge3]	-2.27022	-2.24564
icsd-625334-10-[Laves(2H)-MgZn2]	-2.26183	-2.26143
icsd-655706-01-[Cu2Te(HT)]	-2.2427	-2.24286
icsd-97006-01-[InMg2]	-2.21312	-2.21076
icsd-105521-01-[Al5W]	-2.17514	-2.17362
icsd-246555-01-[Co2Nd]	-1.99757	-1.99717
icsd-58745-10-[Fe6Ge6Mg]	-1.79198	-1.7773

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.077	3.638	3.638	3.638	90.0	90.0	90.0
DFT	24.041	3.636	3.636	3.636	90.0	90.0	90.0

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

1	2	3	4	5	6
83.9	41.5	41.5	0.0	0.0	0.0
41.5	83.9	41.5	0.0	0.0	0.0
41.5	41.5	83.9	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.427	6.438	6.438	6.95	90.0	90.0	140.68
DFT	27.97	5.301	5.301	6.895	90.0	90.0	120.0

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

1	2	3	4	5	6
43.4	23.9	24.8	0.0	0.0	15.4
23.9	66.0	22.3	0.0	0.0	-6.2
24.8	22.3	55.3	0.0	0.0	-1.0
0.0	0.0	0.0	18.3	3.3	0.0
0.0	0.0	0.0	3.3	10.4	0.0
15.4	-6.2	-1.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.239	4.305	4.305	3.768	90.0	90.0	120.0
DFT	27.785	4.113	4.113	3.793	90.0	90.0	120.0

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

1	2	3	4	5	6
74.1	45.2	35.0	0.0	0.0	0.0
45.2	74.1	35.0	0.0	0.0	0.0
35.0	35.0	98.4	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	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.612	9.534	9.534	3.808	90.0	90.0	90.0
DFT	34.365	9.554	9.554	3.765	90.0	90.0	90.0

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

1	2	3	4	5	6
28.8	17.6	12.8	0.0	0.0	9.1
17.6	28.8	12.8	0.0	0.0	-9.1
12.8	12.8	48.3	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
9.1	-9.1	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.932	4.358	4.358	8.818	90.0	90.0	90.0
DFT	20.138	4.389	4.389	8.364	90.0	90.0	90.0

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

1	2	3	4	5	6
88.9	49.8	56.3	0.0	0.0	0.0
49.8	88.9	56.3	0.0	0.0	0.0
56.3	56.3	109.2	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	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.077	3.638	3.638	3.638	90.0	90.0	90.0
DFT	24.037	3.636	3.636	3.636	90.0	90.0	90.0

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

1	2	3	4	5	6
83.9	41.5	41.5	0.0	0.0	0.0
41.5	83.9	41.5	0.0	0.0	0.0
41.5	41.5	83.9	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.701	4.916	4.916	4.916	90.0	90.0	90.0
DFT	30.161	4.941	4.941	4.941	90.0	90.0	90.0

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

1	2	3	4	5	6
37.7	10.9	10.9	0.0	0.0	0.0
10.9	37.7	10.9	0.0	0.0	0.0
10.9	10.9	37.7	0.0	0.0	0.0
0.0	0.0	0.0	24.5	0.0	0.0
0.0	0.0	0.0	0.0	24.5	0.0
0.0	0.0	0.0	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.214	4.695	4.695	7.951	90.0	90.0	90.0
DFT	29.777	4.713	4.713	8.043	90.0	90.0	90.0

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

1	2	3	4	5	6
61.1	37.0	39.8	0.0	0.0	0.0
37.0	61.1	39.8	0.0	0.0	0.0
39.8	39.8	74.4	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.355	4.345	4.345	17.254	90.0	90.0	90.0
DFT	20.065	4.341	4.341	17.039	90.0	90.0	90.0

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

1	2	3	4	5	6
77.9	47.0	58.5	0.0	0.0	0.0
47.0	77.9	58.5	0.0	0.0	0.0
58.5	58.5	91.3	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.977	5.923	5.923	5.923	90.0	90.0	90.0
DFT	25.171	5.861	5.861	5.861	90.0	90.0	90.0

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

1	2	3	4	5	6
44.5	15.3	15.3	0.0	0.0	0.0
15.3	44.5	15.3	0.0	0.0	0.0
15.3	15.3	44.5	0.0	0.0	0.0
0.0	0.0	0.0	-2.7	0.0	0.0
0.0	0.0	0.0	0.0	-2.7	0.0
0.0	0.0	0.0	0.0	0.0	-2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.259	8.167	8.167	4.087	90.0	90.0	90.0
DFT	27.409	8.014	8.014	4.268	90.0	90.0	90.0

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

1	2	3	4	5	6
47.5	18.3	27.3	0.0	0.0	0.0
18.3	47.5	27.3	0.0	0.0	0.0
27.3	27.3	40.2	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	25.3	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.047	7.704	7.704	4.988	90.0	90.0	120.0
DFT	29.924	7.052	7.052	5.559	90.0	90.0	120.0

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

1	2	3	4	5	6
47.4	43.9	41.2	0.0	0.0	0.0
43.9	47.4	41.2	0.0	0.0	0.0
41.2	41.2	47.3	0.0	0.0	0.0
0.0	0.0	0.0	20.5	0.0	0.0
0.0	0.0	0.0	0.0	20.5	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.28	4.623	15.34	6.416	90.0	90.0	90.0
DFT	23.728	4.418	15.179	6.37	90.0	90.0	90.0

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

1	2	3	4	5	6
85.5	40.8	52.3	2904.0	0.0	0.0
40.8	86.8	51.3	1965.3	0.0	0.0
52.3	51.3	86.9	-3817.2	0.0	0.0
2904.0	1965.3	-3817.2	-56.6	0.0	0.0
0.0	0.0	0.0	0.0	17.7	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.324	4.34	4.34	7.43	90.0	90.0	90.0
DFT	23.131	4.353	4.353	7.325	90.0	90.0	90.0

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

1	2	3	4	5	6
67.0	25.7	36.8	0.0	0.0	0.0
25.7	67.0	36.8	0.0	0.0	0.0
36.8	36.8	101.6	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.364	6.182	6.182	4.922	90.0	90.0	120.0
DFT	20.22	6.114	6.114	4.997	90.0	90.0	120.0

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

1	2	3	4	5	6
66.8	32.9	18.7	0.0	0.0	0.0
32.9	66.8	18.7	0.0	0.0	0.0
18.7	18.7	74.7	0.0	0.0	0.0
0.0	0.0	0.0	30.4	0.0	0.0
0.0	0.0	0.0	0.0	30.4	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.125	6.153	6.153	9.82	90.0	90.0	120.0
DFT	20.196	6.183	6.183	9.76	90.0	90.0	120.0

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

1	2	3	4	5	6
88.9	38.4	28.9	0.0	0.0	0.0
38.4	88.9	28.9	0.0	0.0	0.0
28.9	28.9	104.5	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	25.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.953	8.047	8.047	4.647	90.0	90.0	120.0
DFT	29.001	8.092	8.092	4.602	90.0	90.0	120.0

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

1	2	3	4	5	6
66.2	45.2	45.6	0.0	0.0	0.0
45.2	66.2	45.6	0.0	0.0	0.0
45.6	45.6	70.2	0.0	0.0	0.0
0.0	0.0	0.0	25.7	0.0	0.0
0.0	0.0	0.0	0.0	25.7	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.487	6.768	6.768	4.472	90.0	90.0	90.0
DFT	19.601	6.709	6.709	4.355	90.0	90.0	90.0

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

1	2	3	4	5	6
79.3	38.7	21.7	0.0	0.0	-6.0
38.7	79.3	21.7	0.0	0.0	6.0
21.7	21.7	45.6	0.0	0.0	0.0
0.0	0.0	0.0	22.2	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
-6.0	6.0	0.0	0.0	0.0	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.145	7.062	7.249	7.863	90.0	90.0	73.39
DFT	41.326	9.197	9.197	6.77	90.0	90.0	120.0

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

1	2	3	4	5	6
39.6	13.3	18.0	0.0	0.0	3.0
13.3	50.6	21.4	0.0	0.0	-4.1
18.0	21.4	39.1	0.0	0.0	0.4
0.0	0.0	0.0	13.4	-2.1	0.0
0.0	0.0	0.0	-2.1	-0.4	0.0
3.0	-4.1	0.4	0.0	0.0	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.608	5.32	5.32	8.303	90.0	90.0	120.0
DFT	22.092	5.302	5.302	8.167	90.0	90.0	120.0

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

1	2	3	4	5	6
93.7	67.3	26.2	0.0	0.0	0.0
67.3	93.7	26.2	0.0	0.0	0.0
26.2	26.2	37.0	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	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.037	6.956	6.956	6.956	90.0	90.0	90.0
DFT	20.474	6.894	6.894	6.894	90.0	90.0	90.0

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

1	2	3	4	5	6
101.8	94.6	94.6	0.0	0.0	0.0
94.6	101.8	94.6	0.0	0.0	0.0
94.6	94.6	101.8	0.0	0.0	0.0
0.0	0.0	0.0	47.6	0.0	0.0
0.0	0.0	0.0	0.0	47.6	0.0
0.0	0.0	0.0	0.0	0.0	47.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.285	5.367	5.367	5.866	90.0	90.0	127.7
DFT	21.874	5.052	5.052	5.937	90.0	90.0	120.0

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

1	2	3	4	5	6
83.1	59.2	44.7	0.0	0.0	-3.8
59.2	83.2	54.4	0.0	0.0	3.9
44.7	54.4	112.8	0.0	0.0	6.3
0.0	0.0	0.0	22.4	4.2	0.0
0.0	0.0	0.0	4.2	16.0	0.0
-3.8	3.9	6.3	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.092	4.315	4.315	4.315	90.0	90.0	90.0
DFT	20.19	4.322	4.322	4.322	90.0	90.0	90.0

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

1	2	3	4	5	6
95.5	63.9	63.9	0.0	0.0	0.0
63.9	95.5	63.9	0.0	0.0	0.0
63.9	63.9	95.5	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	34.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.101	3.939	3.939	8.067	90.0	90.0	120.0
DFT	27.73	4.081	4.081	7.69	90.0	90.0	120.0

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

1	2	3	4	5	6
86.9	54.2	61.0	0.0	0.0	0.0
54.2	86.9	61.0	0.0	0.0	0.0
61.0	61.0	123.1	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.947	4.895	4.895	10.332	90.0	90.0	90.0
DFT	30.579	4.824	4.824	10.513	90.0	90.0	90.0

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

1	2	3	4	5	6
-43.4	102.0	29.3	0.0	0.0	0.0
102.0	-43.5	29.3	0.0	0.0	0.0
29.3	29.3	36.2	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.251	7.952	7.952	3.993	90.0	90.0	90.0
DFT	25.308	8.092	8.092	3.865	90.0	90.0	90.0

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

1	2	3	4	5	6
17.2	56.4	29.9	0.0	0.0	0.0
56.4	17.2	29.9	0.0	0.0	0.0
29.9	29.9	42.8	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	10.8	0.0
0.0	0.0	0.0	0.0	0.0	25.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.612	5.684	5.684	9.269	90.0	90.0	120.0
DFT	21.588	5.653	5.653	9.361	90.0	90.0	120.0

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

1	2	3	4	5	6
95.9	55.0	43.5	0.0	0.0	0.0
55.0	95.9	43.5	0.0	0.0	0.0
43.5	43.5	132.5	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	0.0
0.0	0.0	0.0	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.028	7.492	4.019	10.156	90.0	72.11	105.56
DFT	28.002	5.839	5.839	8.534	90.0	90.0	120.0

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

1	2	3	4	5	6
57.2	28.0	18.5	-1.0	-5.3	-2.1
28.0	56.1	24.3	-1.4	-3.3	2.8
18.5	24.3	37.4	-1.0	-3.6	-1.6
-1.0	-1.4	-1.0	15.0	-2.0	-0.8
-5.3	-3.3	-3.6	-2.0	8.3	-0.7
-2.1	2.8	-1.6	-0.8	-0.7	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.731	7.138	7.138	7.138	90.0	90.0	90.0
DFT	22.562	7.12	7.12	7.12	90.0	90.0	90.0

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

1	2	3	4	5	6
17.6	31.5	31.5	0.0	0.0	0.0
31.5	17.6	31.5	0.0	0.0	0.0
31.5	31.5	17.6	0.0	0.0	0.0
0.0	0.0	0.0	19.1	0.0	0.0
0.0	0.0	0.0	0.0	19.1	0.0
0.0	0.0	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.848	6.998	6.998	11.259	90.0	90.0	120.0
DFT	29.989	7.005	7.005	11.289	90.0	90.0	120.0

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

1	2	3	4	5	6
153879.1	11.1	22220.7	0.0	-0.3	0.6
11.1	-153809.2	-22211.1	0.0	0.3	0.0
22220.7	-22211.1	45.9	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
-0.3	0.3	0.0	0.0	2.0	0.0
0.6	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.707	5.072	5.072	19.098	90.0	90.0	90.0
DFT	30.173	4.877	4.877	20.294	90.0	90.0	90.0

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

1	2	3	4	5	6
13.4	38.3	17.3	0.0	0.0	0.0
38.3	22.4	22.0	0.0	0.0	0.0
17.3	22.0	27.3	0.0	0.0	0.0
0.0	0.0	0.0	-9975.3	0.0	0.0
0.0	0.0	0.0	0.0	-9975.3	0.0
0.0	0.0	0.0	0.0	0.0	30.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.077	3.638	3.638	3.638	90.0	90.0	90.0
DFT	24.0	3.634	3.634	3.634	90.0	90.0	90.0

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

1	2	3	4	5	6
83.9	41.5	41.5	0.0	0.0	0.0
41.5	83.9	41.5	0.0	0.0	0.0
41.5	41.5	83.9	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.193	7.669	7.669	7.669	90.0	90.0	90.0
DFT	29.341	7.772	7.772	7.772	90.0	90.0	90.0

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

1	2	3	4	5	6
26.4	45.8	45.8	0.0	0.0	0.0
45.8	26.4	45.8	0.0	0.0	0.0
45.8	45.8	26.4	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	-3.8