pair-51 (Al-Zn-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
1.0	0.0	Zn

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-97006-01-[InMg2]	-3.12158	-3.12535
icsd-58745-10-[Fe6Ge6Mg]	-3.11091	-3.12105
icsd-105521-01-[Al5W]	-3.00103	-3.00288
icsd-107998-01-[MoNi4]	-2.93385	-2.93969
icsd-167735-01-[Ru2B3]	-2.91949	-2.91756
icsd-150584-01-[Fe13Ge3]	-2.87611	-2.87533
icsd-42773-01-[IrGe4]	-2.82797	-2.83644
icsd-648748-01-[Pd4Se]	-2.82547	-2.82688
icsd-420250-10-[LiPd2Tl]	-2.82006	-2.81637
icsd-105191-10-[Al3Ti]	-2.82005	-2.81638
icsd-609153-10-[AlPt3]	-2.81597	-2.81647
icsd-648572-10-[CuInPt2]	-2.81595	-2.81599
icsd-181127-01-[Auricupride-AuCu3]	-2.81594	-2.81599
icsd-99787-01-[Fe3Pt]	-2.81592	-2.81598
icsd-69199-10-[U3Si]	-2.81584	-2.81682
icsd-416747-10-[Al3Zr]	-2.81439	-2.81685
icsd-640726-01-[CuSmP2]	-2.81436	-2.81685
icsd-643301-10-[Au3Cd]	-2.81432	-2.81687
icsd-649037-10-[Ni3Ti]	-2.79418	-2.80074
icsd-260285-10-[UCl3]	-2.78497	-2.77785
icsd-104506-10-[Ni3Sn]	-2.78487	-2.77778
icsd-189695-10-[CuHg2Ti]	-2.71081	-2.72121
icsd-188260-01-[Heusler-AlCu2Mn]	-2.7108	-2.72121
icsd-639148-01-[NiHg4]	-2.64427	-2.64365
icsd-108762-01-[Hg4Pt]	-2.64427	-2.64365
icsd-424636-01-[MnGa4]	-2.64427	-2.64365
icsd-635642-10-[Hg5Mn2]	-2.63892	-2.6372
icsd-69557-01-[CdI2(hP9)]	-2.63798	-2.63796
icsd-652553-01-[AlCr2-MoSi2]	-2.63166	-2.63171
icsd-58607-01-[Au2Ti]	-2.63166	-2.63171
icsd-58471-10-[CuZr2]	-2.63166	-2.63171
icsd-155842-01-[Co5Fe11]	-2.61038	-2.61135
icsd-638227-01-[Fluorite-CaF2]	-2.59878	-2.59918
icsd-248490-01-[Pt2Si]	-2.59877	-2.5993
icsd-169457-01-[ZrH2]	-2.59873	-2.59931
icsd-635208-01-[CoGa3]	-2.5969	-2.60577
icsd-611176-10-[Fe2P]	-2.59263	-2.604
icsd-16504-10-[CrSi2]	-2.5898	-2.5859
icsd-30446-10-[Fe2B]	-2.58038	-2.58047
icsd-409859-01-[La2Sb]	-2.56899	-2.56425
icsd-610464-01-[PbClF/Cu2Sb]	-2.56482	-2.57368
icsd-105948-10-[InNi2]	-2.53539	-2.53761
icsd-161133-01-[Fe2Si(HT)]	-2.53539	-2.53761
icsd-105726-10-[Pd5Ti3]	-2.53219	-2.53123
icsd-5258-10-[FeSi2]	-2.52524	-2.52499
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.50092	-2.50079
icsd-106786-01-[Hg2Pt]	-2.46725	-2.46734
icsd-103995-10-[Ga3Ti2]	-2.46302	-2.46561
icsd-655706-01-[Cu2Te(HT)]	-2.45512	-2.45806
icsd-59586-10-[Pd5Th3]	-2.44667	-2.44413
icsd-625334-10-[Laves(2H)-MgZn2]	-2.44326	-2.44213
icsd-246555-01-[Co2Nd]	-2.42178	-2.42213
icsd-629406-01-[Cu4Ti3]	-2.40956	-2.41358
icsd-629380-01-[Al3Os2]	-2.40898	-2.40312
icsd-639227-01-[Si2U3]	-2.37293	-2.37327
icsd-659829-10-[Al2Li3]	-2.37041	-2.36634
icsd-185626-01-[Al3Ni2]	-2.36265	-2.35881
icsd-16606-10-[Nb3Te4]	-2.36104	-2.36143
icsd-239-01-[Cu3Se2]	-2.3558	-2.36616
icsd-73839-01-[Ni3S2]	-2.28522	-2.26394
icsd-639879-01-[In5In4]	-2.26234	-2.26209
icsd-52294-01-[GeTe(supercell)]	-2.2461	-2.24565
icsd-659806-01-[GeTe(subcell)]	-2.24608	-2.24565
icsd-639037-01-[HgIn]	-2.24586	-2.2456
icsd-100654-01-[BiSe]	-2.24556	-2.24737
icsd-611618-01-[TiAs]	-2.24134	-2.24156
icsd-618702-01-[ScTe]	-2.24131	-2.24156
icsd-626692-01-[Nickeline-NiAs]	-2.23623	-2.24258
icsd-168897-01-[LaI]	-2.2362	-2.24257
icsd-106325-01-[BiIn]	-2.23336	-2.23355
icsd-633467-01-[FeSe(tP2)]	-2.23336	-2.23386
icsd-108707-01-[HgMn]	-2.23336	-2.23386
icsd-59508-01-[AuCu]	-2.23336	-2.23386
icsd-42428-01-[Fe3Pt]	-2.23333	-2.23324
icsd-240119-01-[AlLi]	-2.23247	-2.23231
icsd-611457-01-[NbAs]	-2.23243	-2.23231
icsd-105636-01-[PbU]	-2.23215	-2.23219
icsd-644708-01-[WC]	-2.20314	-2.20291
icsd-659856-01-[LiPt]	-2.20307	-2.20291
icsd-102712-01-[CoU]	-2.19483	-2.18573
icsd-635060-01-[Fersilicite-FeSi]	-2.16542	-2.16038
icsd-55492-01-[BaPt]	-2.14607	-2.14665
icsd-650527-01-[CsCl]	-2.14472	-2.1434
icsd-618295-01-[MoC1-x]	-2.13336	-2.13398
icsd-103775-01-[NaTl]	-2.13061	-2.12433
icsd-262070-01-[AlLi(hP8)]	-2.12312	-2.12332
icsd-161109-01-[CoSn]	-2.11848	-2.1247
icsd-629406-10-[Cu4Ti3]	-2.07994	-2.07769
icsd-639879-10-[In5In4]	-2.01423	-2.01556
icsd-629380-10-[Al3Os2]	-2.00524	-2.00621
icsd-103995-01-[Ga3Ti2]	-2.00137	-2.00522
icsd-16606-01-[Nb3Te4]	-1.98973	-1.98131
icsd-239-10-[Cu3Se2]	-1.98329	-1.98303
icsd-42472-01-[CoO]	-1.9779	-1.97959
icsd-181788-01-[NaCl]	-1.97785	-1.97924
icsd-105726-01-[Pd5Ti3]	-1.94735	-1.94872
icsd-185626-10-[Al3Ni2]	-1.90674	-1.90497
icsd-659829-01-[Al2Li3]	-1.90666	-1.90057
icsd-59586-01-[Pd5Th3]	-1.88578	-1.8848
icsd-639227-10-[Si2U3]	-1.87837	-1.87874
icsd-69557-10-[CdI2(hP9)]	-1.85877	-1.85918
icsd-58471-01-[CuZr2]	-1.85212	-1.85251
icsd-652553-10-[AlCr2-MoSi2]	-1.8521	-1.85254
icsd-58607-10-[Au2Ti]	-1.8521	-1.85253
icsd-73839-10-[Ni3S2]	-1.84608	-1.84255
icsd-16504-01-[CrSi2]	-1.82837	-1.83059
icsd-610464-10-[PbClF/Cu2Sb]	-1.8182	-1.81683
icsd-409859-10-[La2Sb]	-1.8175	-1.81721
icsd-611176-01-[Fe2P]	-1.81265	-1.80576
icsd-5258-01-[FeSi2]	-1.80971	-1.80891
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.80697	-1.80831
icsd-155842-10-[Co5Fe11]	-1.7975	-1.80275
icsd-625334-01-[Laves(2H)-MgZn2]	-1.77744	-1.77751
icsd-246555-10-[Co2Nd]	-1.7618	-1.75998
icsd-638227-10-[Fluorite-CaF2]	-1.74359	-1.74474
icsd-248490-10-[Pt2Si]	-1.74346	-1.74473
icsd-169457-10-[ZrH2]	-1.74335	-1.74456
icsd-105948-01-[InNi2]	-1.73303	-1.73059
icsd-161133-10-[Fe2Si(HT)]	-1.73303	-1.73059
icsd-30446-01-[Fe2B]	-1.72562	-1.72494
icsd-106786-10-[Hg2Pt]	-1.71815	-1.71764
icsd-655706-10-[Cu2Te(HT)]	-1.71726	-1.71817
icsd-635642-01-[Hg5Mn2]	-1.70746	-1.69319
icsd-99787-10-[Fe3Pt]	-1.65812	-1.65672
icsd-181127-10-[Auricupride-AuCu3]	-1.6581	-1.65673
icsd-648572-01-[CuInPt2]	-1.65809	-1.65673
icsd-609153-01-[AlPt3]	-1.65809	-1.65622
icsd-69199-01-[U3Si]	-1.65795	-1.6562
icsd-420250-01-[LiPd2Tl]	-1.65686	-1.65539
icsd-105191-01-[Al3Ti]	-1.65685	-1.65539
icsd-416747-01-[Al3Zr]	-1.65195	-1.65616
icsd-640726-10-[CuSmP2]	-1.65195	-1.65616
icsd-643301-01-[Au3Cd]	-1.6519	-1.65612
icsd-104506-01-[Ni3Sn]	-1.63833	-1.63109
icsd-649037-01-[Ni3Ti]	-1.63774	-1.63536
icsd-260285-01-[UCl3]	-1.63654	-1.63087
icsd-189695-01-[CuHg2Ti]	-1.56057	-1.56077
icsd-188260-10-[Heusler-AlCu2Mn]	-1.56056	-1.56077
icsd-107998-10-[MoNi4]	-1.53981	-1.53969
icsd-167735-10-[Ru2B3]	-1.50918	-1.50859
icsd-42773-10-[IrGe4]	-1.47748	-1.47555
icsd-635208-10-[CoGa3]	-1.4537	-1.48014
icsd-648748-10-[Pd4Se]	-1.45344	-1.45326
icsd-105521-10-[Al5W]	-1.45067	-1.45164
icsd-150584-10-[Fe13Ge3]	-1.44214	-1.42539
icsd-424636-10-[MnGa4]	-1.31692	-1.31848
icsd-639148-10-[NiHg4]	-1.31692	-1.31848
icsd-108762-10-[Hg4Pt]	-1.31692	-1.31848
icsd-97006-10-[InMg2]	-1.29544	-1.29094
icsd-58745-01-[Fe6Ge6Mg]	-1.21903	-1.19568

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.305	6.39	6.39	6.39	90.0	90.0	90.0
DFT	16.311	6.391	6.391	6.391	90.0	90.0	90.0

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

1	2	3	4	5	6
92.1	61.2	61.2	0.0	0.0	0.0
61.2	92.1	61.2	0.0	0.0	0.0
61.2	61.2	92.1	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.067	4.905	4.014	5.658	90.0	106.82	114.16
DFT	16.578	4.546	4.546	5.558	90.0	90.0	120.0

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

1	2	3	4	5	6
114.4	52.6	50.9	-5.0	-7.4	5.1
52.6	107.0	54.8	1.4	-0.6	-1.4
50.9	54.8	109.1	1.4	3.1	-2.0
-5.0	1.4	1.4	31.8	0.2	-0.8
-7.4	-0.6	3.1	0.2	32.1	-2.9
5.1	-1.4	-2.0	-0.8	-2.9	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.25	2.857	2.857	4.596	90.0	90.0	120.0
DFT	16.13	2.807	2.807	4.727	90.0	90.0	120.0

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

1	2	3	4	5	6
90.0	68.1	66.2	0.0	0.0	0.0
68.1	90.0	66.2	0.0	0.0	0.0
66.2	66.2	113.0	0.0	0.0	0.0
0.0	0.0	0.0	-2.3	0.0	0.0
0.0	0.0	0.0	0.0	-2.3	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.395	6.388	6.388	4.017	90.0	90.0	90.0
DFT	16.311	6.353	6.353	4.041	90.0	90.0	90.0

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

1	2	3	4	5	6
109.8	54.4	54.9	0.0	0.0	1.6
54.4	109.8	54.9	0.0	0.0	-1.6
54.9	54.9	115.4	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
1.6	-1.6	0.0	0.0	0.0	27.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.889	3.965	3.965	8.086	90.0	90.0	90.0
DFT	15.603	3.962	3.962	7.952	90.0	90.0	90.0

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

1	2	3	4	5	6
138.7	73.3	52.8	0.0	0.0	0.0
73.3	138.7	52.8	0.0	0.0	0.0
52.8	52.8	84.2	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	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.302	3.195	3.195	3.195	90.0	90.0	90.0
DFT	16.354	3.198	3.198	3.198	90.0	90.0	90.0

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

1	2	3	4	5	6
58.0	79.7	79.7	0.0	0.0	0.0
79.7	58.0	79.7	0.0	0.0	0.0
79.7	79.7	58.0	0.0	0.0	0.0
0.0	0.0	0.0	12.6	0.0	0.0
0.0	0.0	0.0	0.0	12.6	0.0
0.0	0.0	0.0	0.0	0.0	12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.129	4.011	4.011	4.011	90.0	90.0	90.0
DFT	16.24	4.02	4.02	4.02	90.0	90.0	90.0

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

1	2	3	4	5	6
107.3	53.9	53.9	0.0	0.0	0.0
53.9	107.3	53.9	0.0	0.0	0.0
53.9	53.9	107.3	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	27.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.409	4.046	4.046	6.38	90.0	90.0	90.0
DFT	16.954	3.915	3.915	6.637	90.0	90.0	90.0

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

1	2	3	4	5	6
99.1	22.6	41.1	0.0	0.0	0.0
22.6	99.1	41.1	0.0	0.0	0.0
41.1	41.1	115.9	0.0	0.0	0.0
0.0	0.0	0.0	-10.0	0.0	0.0
0.0	0.0	0.0	0.0	-10.0	0.0
0.0	0.0	0.0	0.0	0.0	40.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.654	3.955	3.955	16.01	90.0	90.0	90.0
DFT	15.612	3.964	3.964	15.893	90.0	90.0	90.0

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

1	2	3	4	5	6
132.7	74.7	62.4	0.0	0.0	0.0
74.7	132.7	62.4	0.0	0.0	0.0
62.4	62.4	122.6	0.0	0.0	0.0
0.0	0.0	0.0	14.7	0.0	0.0
0.0	0.0	0.0	0.0	14.7	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.939	5.136	5.136	5.136	90.0	90.0	90.0
DFT	16.506	5.092	5.092	5.092	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	85.9	85.9	0.0	0.0	0.0
85.9	51.2	85.9	0.0	0.0	0.0
85.9	85.9	51.2	0.0	0.0	0.0
0.0	0.0	0.0	-1.6	0.0	0.0
0.0	0.0	0.0	0.0	-1.6	0.0
0.0	0.0	0.0	0.0	0.0	-1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.921	7.785	7.785	2.792	90.0	90.0	90.0
DFT	16.843	7.774	7.774	2.787	90.0	90.0	90.0

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

1	2	3	4	5	6
-64949.5	71375.2	2231.0	0.0	0.0	0.0
71375.2	-71940.3	57.7	0.0	0.0	0.0
2231.0	57.7	132.6	0.0	0.0	0.0
0.0	0.0	0.0	13.5	0.0	0.0
0.0	0.0	0.0	0.0	13.5	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.544	5.642	9.773	4.801	90.0	90.0	90.0
DFT	16.473	5.657	9.825	4.742	90.0	90.0	90.0

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

1	2	3	4	5	6
121.0	84.2	57.2	0.0	0.0	0.0
84.2	121.0	57.2	0.0	0.0	0.0
57.2	57.2	127.9	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	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.88	2.817	13.894	7.302	90.0	90.0	90.0
DFT	15.91	2.851	13.454	7.466	90.0	90.0	90.0

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

1	2	3	4	5	6
106.8	61.9	81.7	0.0	0.0	0.0
61.9	66.8	82.2	0.0	0.0	0.0
81.7	82.2	131.2	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	7.9	0.0
0.0	0.0	0.0	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.695	3.96	3.96	6.387	90.0	90.0	90.0
DFT	16.502	4.001	4.001	6.186	90.0	90.0	90.0

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

1	2	3	4	5	6
81.0	32.2	39.4	0.0	0.0	0.0
32.2	81.0	39.4	0.0	0.0	0.0
39.4	39.4	125.7	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	-15.4	0.0
0.0	0.0	0.0	0.0	0.0	42.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.169	5.728	9.922	4.27	90.0	90.0	90.0
DFT	15.712	5.461	9.376	4.91	90.0	90.0	90.0

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

1	2	3	4	5	6
120.8	83.7	71.0	0.0	0.0	0.0
83.7	120.8	71.0	0.0	0.0	0.0
71.0	71.0	105.2	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	31.0	0.0
0.0	0.0	0.0	0.0	0.0	18.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.459	5.673	5.673	8.875	90.0	90.0	120.0
DFT	15.772	5.441	5.441	9.843	90.0	90.0	120.0

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

1	2	3	4	5	6
121.6	83.8	85.2	0.0	0.0	0.0
83.8	121.6	85.2	0.0	0.0	0.0
85.2	85.2	91.1	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	20.2	0.0
0.0	0.0	0.0	0.0	0.0	18.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.445	2.813	13.501	7.795	90.0	90.0	90.0
DFT	16.207	2.857	13.249	7.708	90.0	90.0	90.0

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

1	2	3	4	5	6
123.3	66.1	66.1	0.0	0.0	0.0
66.1	96.4	74.8	0.0	0.0	0.0
66.1	74.8	96.4	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	14.5	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.609	6.321	6.321	3.907	90.0	90.0	90.0
DFT	15.546	6.272	6.272	3.952	90.0	90.0	90.0

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

1	2	3	4	5	6
125.2	67.7	67.3	0.0	0.0	16.3
67.7	125.2	67.3	0.0	0.0	-16.3
67.3	67.3	120.9	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
16.3	-16.3	0.0	0.0	0.0	21.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.4	4.87	4.87	9.583	90.0	90.0	120.0
DFT	17.754	5.382	5.382	8.494	90.0	90.0	120.0

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

1	2	3	4	5	6
110.3	70.1	35.1	0.0	0.0	0.0
70.1	110.3	35.1	0.0	0.0	0.0
35.1	35.1	87.4	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.204	4.826	4.826	7.229	90.0	90.0	120.0
DFT	15.893	4.749	4.749	7.324	90.0	90.0	120.0

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

1	2	3	4	5	6
110.0	60.0	57.7	0.0	0.0	0.0
60.0	110.0	57.7	0.0	0.0	0.0
57.7	57.7	158.5	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.913	6.338	6.338	6.338	90.0	90.0	90.0
DFT	16.057	6.357	6.357	6.357	90.0	90.0	90.0

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

1	2	3	4	5	6
79.8	109.0	109.0	0.0	0.0	0.0
109.0	79.8	109.0	0.0	0.0	0.0
109.0	109.0	79.8	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	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.433	6.389	6.39	5.623	90.0	90.0	154.56
DFT	16.407	4.578	4.578	5.423	90.0	90.0	120.0

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

1	2	3	4	5	6
101.3	50.3	48.1	0.0	0.0	-2.0
50.3	110.7	49.2	0.0	0.0	4.2
48.1	49.2	132.1	0.0	0.0	0.3
0.0	0.0	0.0	18.9	2.4	0.0
0.0	0.0	0.0	2.4	8.8	0.0
-2.0	4.2	0.3	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.673	3.973	3.973	3.973	90.0	90.0	90.0
DFT	15.622	3.968	3.968	3.968	90.0	90.0	90.0

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

1	2	3	4	5	6
124.5	58.6	58.6	0.0	0.0	0.0
58.6	124.5	58.6	0.0	0.0	0.0
58.6	58.6	124.5	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.779	2.835	2.835	9.069	90.0	90.0	120.0
DFT	15.84	2.835	2.835	9.105	90.0	90.0	120.0

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

1	2	3	4	5	6
123.6	61.4	76.0	0.0	0.0	0.0
61.4	123.6	76.0	0.0	0.0	0.0
76.0	76.0	181.4	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	31.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.403	3.984	3.984	8.268	90.0	90.0	90.0
DFT	16.275	4.014	4.014	8.082	90.0	90.0	90.0

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

1	2	3	4	5	6
120.8	59.4	62.8	0.0	0.0	0.0
59.4	120.8	62.8	0.0	0.0	0.0
62.8	62.8	129.3	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	31.0	0.0
0.0	0.0	0.0	0.0	0.0	49.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.589	6.676	6.676	3.947	90.0	90.0	90.0
DFT	17.418	6.619	6.619	3.976	90.0	90.0	90.0

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

1	2	3	4	5	6
-67.9	231.0	42.8	0.0	0.0	0.0
231.0	-67.9	42.8	0.0	0.0	0.0
42.8	42.8	103.7	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.716	4.849	4.849	9.261	90.0	90.0	120.0
DFT	16.096	5.069	5.069	8.679	90.0	90.0	120.0

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

1	2	3	4	5	6
124.8	80.8	76.6	0.0	0.0	0.0
80.8	124.8	76.6	0.0	0.0	0.0
76.6	76.6	88.2	0.0	0.0	0.0
0.0	0.0	0.0	18.3	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.672	4.89	4.89	7.244	90.0	90.0	120.0
DFT	16.526	4.876	4.876	7.225	90.0	90.0	120.0

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

1	2	3	4	5	6
116.2	58.6	40.4	0.0	0.0	0.0
58.6	116.2	40.4	0.0	0.0	0.0
40.4	40.4	133.7	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.74	6.446	6.446	6.446	90.0	90.0	90.0
DFT	16.522	6.418	6.418	6.418	90.0	90.0	90.0

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

1	2	3	4	5	6
12.9	44.7	44.7	0.0	0.0	0.0
44.7	12.9	44.7	0.0	0.0	0.0
44.7	44.7	12.9	0.0	0.0	0.0
0.0	0.0	0.0	6.7	0.0	0.0
0.0	0.0	0.0	0.0	6.7	0.0
0.0	0.0	0.0	0.0	0.0	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.425	5.644	5.644	9.528	90.0	90.0	120.0
DFT	16.35	5.688	5.688	9.336	90.0	90.0	120.0

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

1	2	3	4	5	6
107.2	65.1	36.5	0.0	0.0	0.0
65.1	107.2	36.5	0.0	0.0	0.0
36.5	36.5	89.3	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	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.281	3.998	3.998	16.296	90.0	90.0	90.0
DFT	16.293	4.021	4.021	16.124	90.0	90.0	90.0

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

1	2	3	4	5	6
106.8	53.0	56.7	0.0	0.0	0.0
53.0	106.8	56.7	0.0	0.0	0.0
56.7	56.7	110.5	0.0	0.0	0.0
0.0	0.0	0.0	26.4	0.0	0.0
0.0	0.0	0.0	0.0	26.4	0.0
0.0	0.0	0.0	0.0	0.0	37.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.894	2.832	2.832	3.964	90.0	90.0	90.0
DFT	15.909	2.83	2.83	3.974	90.0	90.0	90.0

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

1	2	3	4	5	6
117.6	64.2	45.0	0.0	0.0	0.0
64.2	117.6	45.0	0.0	0.0	0.0
45.0	45.0	150.2	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.587	6.553	6.553	6.553	90.0	90.0	90.0
DFT	16.805	6.454	6.454	6.454	90.0	90.0	90.0

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

1	2	3	4	5	6
41.3	46.8	46.8	0.0	0.0	0.0
46.8	41.3	46.8	0.0	0.0	0.0
46.8	46.8	41.3	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	1.8