pair-60 (Al-Cu-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	Al
0.3333	-0.177	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.177	icsd-248490-01-[Pt2Si]
0.3333	-0.177	icsd-169457-01-[ZrH2]
0.6667	-0.1993	icsd-58607-10-[Au2Ti]
0.6667	-0.1993	icsd-58471-01-[CuZr2]
0.6667	-0.1993	icsd-652553-10-[AlCr2-MoSi2]
0.75	-0.1874	icsd-649037-01-[Ni3Ti]
0.8	-0.1541	icsd-107998-10-[MoNi4]
0.8333	-0.1287	icsd-105521-10-[Al5W]
1.0	0.0	Cu

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-58607-10-[Au2Ti]	-3.66317	-3.66335
icsd-58471-01-[CuZr2]	-3.66308	-3.66327
icsd-652553-10-[AlCr2-MoSi2]	-3.66308	-3.66322
icsd-649037-01-[Ni3Ti]	-3.65773	-3.65371
icsd-105726-01-[Pd5Ti3]	-3.6569	-3.65675
icsd-104506-01-[Ni3Sn]	-3.65662	-3.65661
icsd-260285-01-[UCl3]	-3.65658	-3.65669
icsd-105191-01-[Al3Ti]	-3.65405	-3.65388
icsd-420250-01-[LiPd2Tl]	-3.65404	-3.65388
icsd-629380-10-[Al3Os2]	-3.65393	-3.65368
icsd-416747-01-[Al3Zr]	-3.65048	-3.65315
icsd-643301-01-[Au3Cd]	-3.65041	-3.65288
icsd-640726-10-[CuSmP2]	-3.64942	-3.65288
icsd-648572-01-[CuInPt2]	-3.64914	-3.64876
icsd-69199-01-[U3Si]	-3.64879	-3.6484
icsd-99787-10-[Fe3Pt]	-3.64846	-3.64817
icsd-181127-10-[Auricupride-AuCu3]	-3.64835	-3.64811
icsd-609153-01-[AlPt3]	-3.64781	-3.64748
icsd-103995-01-[Ga3Ti2]	-3.64291	-3.64535
icsd-155842-10-[Co5Fe11]	-3.64177	-3.64461
icsd-105948-01-[InNi2]	-3.63939	-3.6394
icsd-161133-10-[Fe2Si(HT)]	-3.63924	-3.63926
icsd-189695-01-[CuHg2Ti]	-3.63419	-3.63681
icsd-188260-10-[Heusler-AlCu2Mn]	-3.63419	-3.63681
icsd-248490-01-[Pt2Si]	-3.62325	-3.6233
icsd-638227-01-[Fluorite-CaF2]	-3.62318	-3.6232
icsd-169457-01-[ZrH2]	-3.62305	-3.62308
icsd-107998-10-[MoNi4]	-3.62267	-3.62273
icsd-16504-01-[CrSi2]	-3.62215	-3.62207
icsd-639879-10-[In5In4]	-3.61685	-3.61666
icsd-635060-01-[Fersilicite-FeSi]	-3.61254	-3.61232
icsd-185626-01-[Al3Ni2]	-3.60798	-3.60751
icsd-108707-01-[HgMn]	-3.604	-3.60426
icsd-633467-01-[FeSe(tP2)]	-3.604	-3.60426
icsd-59508-01-[AuCu]	-3.60385	-3.60417
icsd-106325-01-[BiIn]	-3.60375	-3.60405
icsd-105521-10-[Al5W]	-3.60362	-3.60386
icsd-30446-10-[Fe2B]	-3.60331	-3.60332
icsd-42428-01-[Fe3Pt]	-3.60329	-3.60378
icsd-102712-01-[CoU]	-3.60261	-3.60134
icsd-650527-01-[CsCl]	-3.59753	-3.5971
icsd-150584-10-[Fe13Ge3]	-3.59154	-3.58959
icsd-618295-01-[MoC1-x]	-3.58904	-3.58736
icsd-659856-01-[LiPt]	-3.58504	-3.58501
icsd-644708-01-[WC]	-3.58499	-3.585
icsd-105636-01-[PbU]	-3.58418	-3.58386
icsd-611457-01-[NbAs]	-3.58418	-3.58385
icsd-59586-01-[Pd5Th3]	-3.58233	-3.58124
icsd-246555-10-[Co2Nd]	-3.58229	-3.58178
icsd-611176-01-[Fe2P]	-3.58111	-3.5887
icsd-52294-01-[GeTe(supercell)]	-3.57283	-3.57225
icsd-639037-01-[HgIn]	-3.57281	-3.57221
icsd-659806-01-[GeTe(subcell)]	-3.57281	-3.57221
icsd-659829-01-[Al2Li3]	-3.57191	-3.57275
icsd-626692-01-[Nickeline-NiAs]	-3.57183	-3.57057
icsd-168897-01-[LaI]	-3.57158	-3.57057
icsd-611618-01-[TiAs]	-3.57102	-3.57064
icsd-618702-01-[ScTe]	-3.57096	-3.57078
icsd-625334-01-[Laves(2H)-MgZn2]	-3.57081	-3.57031
icsd-629406-10-[Cu4Ti3]	-3.56832	-3.56815
icsd-629380-01-[Al3Os2]	-3.56811	-3.56819
icsd-105726-10-[Pd5Ti3]	-3.55582	-3.55525
icsd-5258-10-[FeSi2]	-3.55022	-3.54986
icsd-100654-01-[BiSe]	-3.5491	-3.54885
icsd-16606-10-[Nb3Te4]	-3.54259	-3.5397
icsd-611176-10-[Fe2P]	-3.54259	-3.55517
icsd-103995-10-[Ga3Ti2]	-3.53973	-3.539
icsd-58607-01-[Au2Ti]	-3.53848	-3.53856
icsd-652553-01-[AlCr2-MoSi2]	-3.53831	-3.53846
icsd-58471-10-[CuZr2]	-3.5383	-3.53845
icsd-409859-10-[La2Sb]	-3.53225	-3.53221
icsd-629406-01-[Cu4Ti3]	-3.52972	-3.53103
icsd-69557-10-[CdI2(hP9)]	-3.52427	-3.52404
icsd-69557-01-[CdI2(hP9)]	-3.52303	-3.52363
icsd-610464-10-[PbClF/Cu2Sb]	-3.52174	-3.52238
icsd-639227-01-[Si2U3]	-3.51998	-3.52073
icsd-610464-01-[PbClF/Cu2Sb]	-3.51995	-3.52181
icsd-635642-01-[Hg5Mn2]	-3.51144	-3.51243
icsd-42773-10-[IrGe4]	-3.51071	-3.50476
icsd-185626-10-[Al3Ni2]	-3.50959	-3.50684
icsd-262070-01-[AlLi(hP8)]	-3.50445	-3.50342
icsd-409859-01-[La2Sb]	-3.50029	-3.501
icsd-16504-10-[CrSi2]	-3.49626	-3.49803
icsd-97006-10-[InMg2]	-3.49563	-3.4959
icsd-55492-01-[BaPt]	-3.48814	-3.48818
icsd-239-01-[Cu3Se2]	-3.4819	-3.48216
icsd-59586-10-[Pd5Th3]	-3.48157	-3.48316
icsd-416747-10-[Al3Zr]	-3.48155	-3.48181
icsd-640726-01-[CuSmP2]	-3.48151	-3.48178
icsd-643301-10-[Au3Cd]	-3.48149	-3.48178
icsd-420250-10-[LiPd2Tl]	-3.48144	-3.482
icsd-105191-10-[Al3Ti]	-3.48142	-3.48199
icsd-609153-10-[AlPt3]	-3.48102	-3.4811
icsd-69199-10-[U3Si]	-3.48099	-3.48109
icsd-181127-01-[Auricupride-AuCu3]	-3.48096	-3.48078
icsd-648572-10-[CuInPt2]	-3.48096	-3.48078
icsd-99787-01-[Fe3Pt]	-3.48089	-3.48069
icsd-639227-10-[Si2U3]	-3.48056	-3.48129
icsd-106786-01-[Hg2Pt]	-3.47277	-3.47232
icsd-107998-01-[MoNi4]	-3.47017	-3.47061
icsd-42773-01-[IrGe4]	-3.45306	-3.4691
icsd-167735-01-[Ru2B3]	-3.4487	-3.44867
icsd-97006-01-[InMg2]	-3.44638	-3.44619
icsd-649037-10-[Ni3Ti]	-3.4423	-3.45479
icsd-240119-01-[AlLi]	-3.43819	-3.43783
icsd-103775-01-[NaTl]	-3.43806	-3.43776
icsd-105948-10-[InNi2]	-3.43539	-3.43467
icsd-161133-01-[Fe2Si(HT)]	-3.43521	-3.43459
icsd-155842-01-[Co5Fe11]	-3.43515	-3.43456
icsd-648748-01-[Pd4Se]	-3.43424	-3.43419
icsd-104506-10-[Ni3Sn]	-3.42995	-3.43097
icsd-260285-10-[UCl3]	-3.42989	-3.43102
icsd-635642-10-[Hg5Mn2]	-3.42529	-3.43743
icsd-105521-01-[Al5W]	-3.42524	-3.42417
icsd-16606-01-[Nb3Te4]	-3.4124	-3.41097
icsd-639879-01-[In5In4]	-3.40948	-3.40942
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.40493	-3.405
icsd-239-10-[Cu3Se2]	-3.40089	-3.40083
icsd-659829-10-[Al2Li3]	-3.39963	-3.39675
icsd-5258-01-[FeSi2]	-3.39466	-3.39462
icsd-648748-10-[Pd4Se]	-3.39418	-3.3941
icsd-635208-01-[CoGa3]	-3.3867	-3.38435
icsd-58745-01-[Fe6Ge6Mg]	-3.3847	-3.38424
icsd-30446-01-[Fe2B]	-3.38447	-3.38478
icsd-73839-10-[Ni3S2]	-3.36609	-3.37387
icsd-188260-01-[Heusler-AlCu2Mn]	-3.36119	-3.35661
icsd-189695-10-[CuHg2Ti]	-3.36113	-3.35641
icsd-150584-01-[Fe13Ge3]	-3.35453	-3.3526
icsd-106786-10-[Hg2Pt]	-3.35353	-3.35303
icsd-161109-01-[CoSn]	-3.34371	-3.34327
icsd-169457-10-[ZrH2]	-3.31119	-3.31104
icsd-248490-10-[Pt2Si]	-3.31073	-3.31067
icsd-638227-10-[Fluorite-CaF2]	-3.31069	-3.31067
icsd-655706-10-[Cu2Te(HT)]	-3.30184	-3.30216
icsd-108762-01-[Hg4Pt]	-3.2946	-3.29459
icsd-639148-01-[NiHg4]	-3.2946	-3.29459
icsd-424636-01-[MnGa4]	-3.2946	-3.29459
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.29442	-3.29461
icsd-635208-10-[CoGa3]	-3.28122	-3.27926
icsd-167735-10-[Ru2B3]	-3.27966	-3.2798
icsd-58745-10-[Fe6Ge6Mg]	-3.26416	-3.25971
icsd-655706-01-[Cu2Te(HT)]	-3.24406	-3.24427
icsd-73839-01-[Ni3S2]	-3.24405	-3.2199
icsd-42472-01-[CoO]	-3.23666	-3.2367
icsd-181788-01-[NaCl]	-3.2361	-3.23601
icsd-625334-10-[Laves(2H)-MgZn2]	-3.1738	-3.17388
icsd-246555-01-[Co2Nd]	-3.13112	-3.13121
icsd-108762-10-[Hg4Pt]	-3.02136	-3.02122
icsd-639148-10-[NiHg4]	-3.02136	-3.02122
icsd-424636-10-[MnGa4]	-3.02135	-3.02122

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.526	6.004	6.004	6.004	90.0	90.0	90.0
DFT	13.346	5.977	5.977	5.977	90.0	90.0	90.0

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

1	2	3	4	5	6
68.5	100.0	100.0	0.0	0.0	0.0
100.0	68.5	100.0	0.0	0.0	0.0
100.0	100.0	68.5	0.0	0.0	0.0
0.0	0.0	0.0	24.3	0.0	0.0
0.0	0.0	0.0	0.0	24.3	0.0
0.0	0.0	0.0	0.0	0.0	24.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.887	4.774	4.774	5.19	90.0	90.0	130.97
DFT	14.733	4.322	4.322	5.464	90.0	90.0	120.0

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

1	2	3	4	5	6
147.1	88.3	72.7	0.0	0.0	4.4
88.3	185.7	69.3	0.0	0.0	17.9
72.7	69.3	149.8	0.0	0.0	-1.9
0.0	0.0	0.0	7.7	1.1	0.0
0.0	0.0	0.0	1.1	5.9	0.0
4.4	17.9	-1.9	0.0	0.0	41.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.698	2.799	2.799	4.037	90.0	90.0	120.0
DFT	13.617	2.78	2.78	4.068	90.0	90.0	120.0

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

1	2	3	4	5	6
187.8	84.2	85.7	0.0	0.0	0.0
84.2	187.8	85.7	0.0	0.0	0.0
85.7	85.7	185.7	0.0	0.0	0.0
0.0	0.0	0.0	61.7	0.0	0.0
0.0	0.0	0.0	0.0	61.7	0.0
0.0	0.0	0.0	0.0	0.0	51.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.626	6.323	6.323	3.908	90.0	90.0	90.0
DFT	15.393	6.247	6.247	3.944	90.0	90.0	90.0

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

1	2	3	4	5	6
146.6	72.0	92.1	0.0	0.0	-2.8
72.0	146.6	92.1	0.0	0.0	2.8
92.1	92.1	157.4	0.0	0.0	0.0
0.0	0.0	0.0	41.2	0.0	0.0
0.0	0.0	0.0	0.0	41.2	0.0
-2.8	2.8	0.0	0.0	0.0	41.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.675	3.603	3.603	7.811	90.0	90.0	90.0
DFT	12.345	3.639	3.639	7.46	90.0	90.0	90.0

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

1	2	3	4	5	6
192.8	141.9	114.5	0.0	0.0	0.0
141.9	192.8	114.5	0.0	0.0	0.0
114.5	114.5	142.5	0.0	0.0	0.0
0.0	0.0	0.0	100.2	0.0	0.0
0.0	0.0	0.0	0.0	100.2	0.0
0.0	0.0	0.0	0.0	0.0	116.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.376	2.991	2.991	2.991	90.0	90.0	90.0
DFT	13.273	2.983	2.983	2.983	90.0	90.0	90.0

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

1	2	3	4	5	6
53.6	86.8	86.8	0.0	0.0	0.0
86.8	53.6	86.8	0.0	0.0	0.0
86.8	86.8	53.6	0.0	0.0	0.0
0.0	0.0	0.0	31.9	0.0	0.0
0.0	0.0	0.0	0.0	31.9	0.0
0.0	0.0	0.0	0.0	0.0	31.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.192	3.932	3.932	3.932	90.0	90.0	90.0
DFT	15.071	3.921	3.921	3.921	90.0	90.0	90.0

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

1	2	3	4	5	6
169.7	52.2	52.2	0.0	0.0	0.0
52.2	169.7	52.2	0.0	0.0	0.0
52.2	52.2	169.7	0.0	0.0	0.0
0.0	0.0	0.0	44.6	0.0	0.0
0.0	0.0	0.0	0.0	44.6	0.0
0.0	0.0	0.0	0.0	0.0	44.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.441	3.852	3.852	6.245	90.0	90.0	90.0
DFT	15.248	3.749	3.749	6.508	90.0	90.0	90.0

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

1	2	3	4	5	6
122.9	-4.1	64.3	0.0	0.0	0.0
-4.1	122.9	64.3	0.0	0.0	0.0
64.3	64.3	191.9	0.0	0.0	0.0
0.0	0.0	0.0	44.4	0.0	0.0
0.0	0.0	0.0	0.0	44.4	0.0
0.0	0.0	0.0	0.0	0.0	49.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.519	3.628	3.628	15.215	90.0	90.0	90.0
DFT	12.379	3.672	3.672	14.686	90.0	90.0	90.0

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

1	2	3	4	5	6
150.9	134.2	138.7	0.0	0.0	0.0
134.2	150.9	138.7	0.0	0.0	0.0
138.7	138.7	169.3	0.0	0.0	0.0
0.0	0.0	0.0	99.9	0.0	0.0
0.0	0.0	0.0	0.0	99.9	0.0
0.0	0.0	0.0	0.0	0.0	109.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.824	4.8	4.8	4.8	90.0	90.0	90.0
DFT	13.668	4.782	4.782	4.782	90.0	90.0	90.0

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

1	2	3	4	5	6
171.3	94.6	94.6	0.0	0.0	0.0
94.6	171.3	94.6	0.0	0.0	0.0
94.6	94.6	171.3	0.0	0.0	0.0
0.0	0.0	0.0	28.7	0.0	0.0
0.0	0.0	0.0	0.0	28.7	0.0
0.0	0.0	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.496	7.261	7.261	2.749	90.0	90.0	90.0
DFT	14.421	7.242	7.242	2.75	90.0	90.0	90.0

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

1	2	3	4	5	6
134.0	124.5	89.2	0.0	0.0	0.0
124.5	134.0	89.2	0.0	0.0	0.0
89.2	89.2	189.2	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	41.9	0.0
0.0	0.0	0.0	0.0	0.0	49.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.21	5.615	9.725	4.456	90.0	90.0	90.0
DFT	15.133	5.522	9.549	4.592	90.0	90.0	90.0

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

1	2	3	4	5	6
102.8	72.4	76.4	0.0	0.0	0.0
72.4	102.8	76.4	0.0	0.0	0.0
76.4	76.4	74.8	0.0	0.0	0.0
0.0	0.0	0.0	-4.1	0.0	0.0
0.0	0.0	0.0	0.0	-4.1	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.969	2.644	12.547	7.036	90.0	90.0	90.0
DFT	12.913	2.682	12.359	7.013	90.0	90.0	90.0

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

1	2	3	4	5	6
223.6	83.9	98.1	0.0	0.0	0.0
83.9	244.3	131.0	0.0	0.0	0.0
98.1	131.0	256.8	0.0	0.0	0.0
0.0	0.0	0.0	61.3	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.746	3.619	3.619	6.297	90.0	90.0	90.0
DFT	13.538	3.617	3.617	6.21	90.0	90.0	90.0

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

1	2	3	4	5	6
127.6	152.3	85.6	0.0	0.0	0.0
152.3	94.3	73.6	0.0	0.0	0.0
85.6	73.6	179.2	0.0	0.0	0.0
0.0	0.0	0.0	-160.4	0.0	0.0
0.0	0.0	0.0	0.0	-160.4	0.0
0.0	0.0	0.0	0.0	0.0	56.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.551	5.224	5.224	4.248	90.0	90.0	120.0
DFT	12.359	5.201	5.201	4.221	90.0	90.0	120.0

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

1	2	3	4	5	6
198.6	128.0	58.4	0.0	0.0	0.0
128.0	198.6	58.4	0.0	0.0	0.0
58.4	58.4	249.0	0.0	0.0	0.0
0.0	0.0	0.0	46.4	0.0	0.0
0.0	0.0	0.0	0.0	46.4	0.0
0.0	0.0	0.0	0.0	0.0	35.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.481	5.216	5.216	8.476	90.0	90.0	120.0
DFT	12.359	5.196	5.196	8.457	90.0	90.0	120.0

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

1	2	3	4	5	6
189.5	146.6	71.6	0.0	0.0	0.0
146.6	189.5	71.6	0.0	0.0	0.0
71.6	71.6	289.5	0.0	0.0	0.0
0.0	0.0	0.0	45.2	0.0	0.0
0.0	0.0	0.0	0.0	45.2	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.856	6.984	6.984	3.166	90.0	90.0	120.0
DFT	14.701	6.932	6.932	3.179	90.0	90.0	120.0

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

1	2	3	4	5	6
165.9	72.6	68.3	0.0	0.0	0.0
72.6	165.9	68.3	0.0	0.0	0.0
68.3	68.3	111.3	0.0	0.0	0.0
0.0	0.0	0.0	39.9	0.0	0.0
0.0	0.0	0.0	0.0	39.9	0.0
0.0	0.0	0.0	0.0	0.0	46.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.303	6.057	6.057	3.354	90.0	90.0	90.0
DFT	12.266	5.788	5.788	3.661	90.0	90.0	90.0

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

1	2	3	4	5	6
189.8	80.4	124.0	0.0	0.0	3.4
80.4	189.8	124.0	0.0	0.0	-3.4
124.0	124.0	164.4	0.0	0.0	0.0
0.0	0.0	0.0	124.7	0.0	0.0
0.0	0.0	0.0	0.0	124.7	0.0
3.4	-3.4	0.0	0.0	0.0	65.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.622	6.166	3.931	7.637	90.0	90.0	108.59
DFT	16.366	5.115	5.115	8.668	90.0	90.0	120.0

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

1	2	3	4	5	6
161.5	49.5	62.8	0.0	0.0	19.1
49.5	140.3	39.5	0.0	0.0	-11.1
62.8	39.5	166.3	0.0	0.0	8.8
0.0	0.0	0.0	36.4	-0.6	0.0
0.0	0.0	0.0	-0.6	34.8	0.0
19.1	-11.1	8.8	0.0	0.0	42.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.92	4.513	4.513	6.594	90.0	90.0	120.0
DFT	12.732	4.485	4.485	6.579	90.0	90.0	120.0

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

1	2	3	4	5	6
210.6	84.2	77.2	0.0	0.0	0.0
84.2	210.6	77.2	0.0	0.0	0.0
77.2	77.2	264.8	0.0	0.0	0.0
0.0	0.0	0.0	-53.5	0.0	0.0
0.0	0.0	0.0	0.0	-53.5	0.0
0.0	0.0	0.0	0.0	0.0	63.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.623	5.867	5.867	5.867	90.0	90.0	90.0
DFT	12.385	5.83	5.83	5.83	90.0	90.0	90.0

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

1	2	3	4	5	6
172.9	163.2	163.2	0.0	0.0	0.0
163.2	172.9	163.2	0.0	0.0	0.0
163.2	163.2	172.9	0.0	0.0	0.0
0.0	0.0	0.0	96.1	0.0	0.0
0.0	0.0	0.0	0.0	96.1	0.0
0.0	0.0	0.0	0.0	0.0	96.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.754	4.19	4.19	5.032	90.0	90.0	120.0
DFT	12.714	4.168	4.168	5.071	90.0	90.0	120.0

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

1	2	3	4	5	6
340.0	160.3	101.5	0.0	0.0	0.0
160.3	340.0	101.5	0.0	0.0	0.0
101.5	101.5	389.1	0.0	0.0	0.0
0.0	0.0	0.0	65.3	0.0	0.0
0.0	0.0	0.0	0.0	65.3	0.0
0.0	0.0	0.0	0.0	0.0	89.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.638	3.698	3.698	3.698	90.0	90.0	90.0
DFT	12.351	3.669	3.669	3.669	90.0	90.0	90.0

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

1	2	3	4	5	6
133.7	117.7	117.7	0.0	0.0	0.0
117.7	133.7	117.7	0.0	0.0	0.0
117.7	117.7	133.7	0.0	0.0	0.0
0.0	0.0	0.0	94.2	0.0	0.0
0.0	0.0	0.0	0.0	94.2	0.0
0.0	0.0	0.0	0.0	0.0	94.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.846	2.85	2.85	7.874	90.0	90.0	120.0
DFT	13.833	2.787	2.787	8.227	90.0	90.0	120.0

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

1	2	3	4	5	6
175.3	95.2	121.1	0.0	0.0	0.0
95.2	175.3	121.1	0.0	0.0	0.0
121.1	121.1	325.9	0.0	0.0	0.0
0.0	0.0	0.0	70.0	0.0	0.0
0.0	0.0	0.0	0.0	70.0	0.0
0.0	0.0	0.0	0.0	0.0	40.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.359	3.958	3.958	7.843	90.0	90.0	90.0
DFT	15.107	3.918	3.918	7.871	90.0	90.0	90.0

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

1	2	3	4	5	6
144.5	53.3	48.1	0.0	0.0	0.0
53.3	144.5	48.1	0.0	0.0	0.0
48.1	48.1	188.2	0.0	0.0	0.0
0.0	0.0	0.0	42.4	0.0	0.0
0.0	0.0	0.0	0.0	42.4	0.0
0.0	0.0	0.0	0.0	0.0	35.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.018	7.134	7.134	2.755	90.0	90.0	90.0
DFT	13.799	7.124	7.124	2.719	90.0	90.0	90.0

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

1	2	3	4	5	6
-29.1	289.9	105.9	0.0	0.0	0.0
289.9	-29.3	105.9	0.0	0.0	0.0
105.9	105.9	208.5	0.0	0.0	0.0
0.0	0.0	0.0	79.1	0.0	0.0
0.0	0.0	0.0	0.0	79.1	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.314	4.887	4.887	7.724	90.0	90.0	120.0
DFT	13.077	4.864	4.864	7.658	90.0	90.0	120.0

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

1	2	3	4	5	6
106.4	-12099.3	43150.8	-43011.5	0.0	-0.6
-12099.3	-24132.8	61436.4	-43011.5	0.0	0.0
43150.8	61436.4	-49704.2	24916.5	0.0	0.0
-43011.5	-43011.5	24916.5	49.5	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
-0.6	0.0	0.0	0.0	0.0	56.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.676	4.719	4.719	6.847	90.0	90.0	120.0
DFT	14.798	4.669	4.669	7.054	90.0	90.0	120.0

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

1	2	3	4	5	6
155.3	80.4	68.1	0.0	0.0	0.0
80.4	155.3	68.1	0.0	0.0	0.0
68.1	68.1	189.0	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	37.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.94	6.065	6.065	6.065	90.0	90.0	90.0
DFT	13.778	6.041	6.041	6.041	90.0	90.0	90.0

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

1	2	3	4	5	6
61.2	123.2	123.2	0.0	0.0	0.0
123.2	61.2	123.2	0.0	0.0	0.0
123.2	123.2	61.2	0.0	0.0	0.0
0.0	0.0	0.0	29.1	0.0	0.0
0.0	0.0	0.0	0.0	29.1	0.0
0.0	0.0	0.0	0.0	0.0	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.281	5.597	5.597	9.011	90.0	90.0	120.0
DFT	15.123	5.523	5.523	9.16	90.0	90.0	120.0

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

1	2	3	4	5	6
118.3	68.8	75.7	0.0	0.0	0.0
68.8	118.3	75.7	0.0	0.0	0.0
75.7	75.7	102.8	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.262	3.933	3.933	15.788	90.0	90.0	90.0
DFT	15.104	3.919	3.919	15.736	90.0	90.0	90.0

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

1	2	3	4	5	6
178.7	52.7	55.3	0.0	0.0	0.0
52.7	178.7	55.3	0.0	0.0	0.0
55.3	55.3	159.5	0.0	0.0	0.0
0.0	0.0	0.0	43.0	0.0	0.0
0.0	0.0	0.0	0.0	43.0	0.0
0.0	0.0	0.0	0.0	0.0	37.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.441	2.862	2.862	3.281	90.0	90.0	90.0
DFT	13.363	2.829	2.829	3.338	90.0	90.0	90.0

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

1	2	3	4	5	6
101.0	108.7	73.8	0.0	0.0	0.0
108.7	101.0	73.8	0.0	0.0	0.0
73.8	73.8	85.8	0.0	0.0	0.0
0.0	0.0	0.0	27.9	0.0	0.0
0.0	0.0	0.0	0.0	27.9	0.0
0.0	0.0	0.0	0.0	0.0	83.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.471	6.279	6.279	6.279	90.0	90.0	90.0
DFT	15.488	6.281	6.281	6.281	90.0	90.0	90.0

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

1	2	3	4	5	6
120.1	116.6	116.6	0.0	0.0	0.0
116.6	120.1	116.6	0.0	0.0	0.0
116.6	116.6	120.1	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4