pair-49 (Li-Mg-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	Li
0.1875	-0.0346	icsd-150584-01-[Fe13Ge3]
0.5	-0.0679	icsd-42428-01-[Fe3Pt]
0.5	-0.0679	icsd-102712-01-[CoU]
0.5	-0.0679	icsd-108707-01-[HgMn]
0.5	-0.0679	icsd-633467-01-[FeSe(tP2)]
0.5	-0.0679	icsd-59508-01-[AuCu]
0.5	-0.0679	icsd-106325-01-[BiIn]
0.5	-0.0679	icsd-650527-01-[CsCl]
0.6	-0.0656	icsd-103995-01-[Ga3Ti2]
0.6667	-0.0615	icsd-58607-10-[Au2Ti]
0.6667	-0.0615	icsd-58471-01-[CuZr2]
0.6667	-0.0615	icsd-652553-10-[AlCr2-MoSi2]
0.8	-0.0406	icsd-107998-10-[MoNi4]
1.0	0.0	Mg

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-42428-01-[Fe3Pt]	-1.61866	-1.61763
icsd-650527-01-[CsCl]	-1.61861	-1.61766
icsd-150584-01-[Fe13Ge3]	-1.61847	-1.6079
icsd-59508-01-[AuCu]	-1.61844	-1.61766
icsd-108707-01-[HgMn]	-1.61844	-1.61766
icsd-633467-01-[FeSe(tP2)]	-1.61844	-1.61766
icsd-106325-01-[BiIn]	-1.61843	-1.61747
icsd-102712-01-[CoU]	-1.61839	-1.61762
icsd-629380-01-[Al3Os2]	-1.61745	-1.61728
icsd-105726-10-[Pd5Ti3]	-1.61719	-1.61622
icsd-103995-10-[Ga3Ti2]	-1.61688	-1.6156
icsd-58607-01-[Au2Ti]	-1.61651	-1.61522
icsd-652553-01-[AlCr2-MoSi2]	-1.61643	-1.61523
icsd-58471-10-[CuZr2]	-1.61638	-1.61521
icsd-107998-01-[MoNi4]	-1.61344	-1.61227
icsd-260285-10-[UCl3]	-1.61322	-1.61014
icsd-104506-10-[Ni3Sn]	-1.61317	-1.61013
icsd-420250-10-[LiPd2Tl]	-1.61272	-1.61281
icsd-105191-10-[Al3Ti]	-1.61272	-1.61281
icsd-155842-01-[Co5Fe11]	-1.61196	-1.61152
icsd-188260-01-[Heusler-AlCu2Mn]	-1.61184	-1.60833
icsd-189695-10-[CuHg2Ti]	-1.61184	-1.60833
icsd-649037-10-[Ni3Ti]	-1.6115	-1.61121
icsd-643301-10-[Au3Cd]	-1.61096	-1.61282
icsd-416747-10-[Al3Zr]	-1.61095	-1.61282
icsd-640726-01-[CuSmP2]	-1.61095	-1.61281
icsd-659829-10-[Al2Li3]	-1.61067	-1.60459
icsd-639879-10-[In5In4]	-1.61009	-1.61136
icsd-105521-01-[Al5W]	-1.60966	-1.61292
icsd-181127-01-[Auricupride-AuCu3]	-1.60926	-1.61031
icsd-648572-10-[CuInPt2]	-1.60925	-1.61031
icsd-609153-10-[AlPt3]	-1.60925	-1.61056
icsd-99787-01-[Fe3Pt]	-1.60925	-1.61031
icsd-69199-10-[U3Si]	-1.60915	-1.61047
icsd-629406-01-[Cu4Ti3]	-1.60543	-1.61015
icsd-639879-01-[In5In4]	-1.60514	-1.60295
icsd-16606-10-[Nb3Te4]	-1.60489	-1.59766
icsd-103995-01-[Ga3Ti2]	-1.60469	-1.60298
icsd-629380-10-[Al3Os2]	-1.60289	-1.60527
icsd-611457-01-[NbAs]	-1.60058	-1.60378
icsd-105636-01-[PbU]	-1.60057	-1.60378
icsd-105726-01-[Pd5Ti3]	-1.59928	-1.60219
icsd-167735-01-[Ru2B3]	-1.5975	-1.59552
icsd-629406-10-[Cu4Ti3]	-1.5959	-1.60252
icsd-103775-01-[NaTl]	-1.59564	-1.5976
icsd-240119-01-[AlLi]	-1.59564	-1.59772
icsd-58471-01-[CuZr2]	-1.59328	-1.5968
icsd-652553-10-[AlCr2-MoSi2]	-1.59321	-1.59681
icsd-58607-10-[Au2Ti]	-1.59321	-1.59681
icsd-97006-01-[InMg2]	-1.59306	-1.59411
icsd-69557-01-[CdI2(hP9)]	-1.59273	-1.59514
icsd-611176-10-[Fe2P]	-1.59166	-1.58007
icsd-16504-10-[CrSi2]	-1.59083	-1.59712
icsd-618295-01-[MoC1-x]	-1.58886	-1.58626
icsd-625334-10-[Laves(2H)-MgZn2]	-1.58861	-1.59175
icsd-611618-01-[TiAs]	-1.58854	-1.58745
icsd-618702-01-[ScTe]	-1.58853	-1.58745
icsd-168897-01-[LaI]	-1.58833	-1.58377
icsd-626692-01-[Nickeline-NiAs]	-1.58832	-1.58377
icsd-659856-01-[LiPt]	-1.58823	-1.58473
icsd-644708-01-[WC]	-1.58822	-1.58473
icsd-52294-01-[GeTe(supercell)]	-1.5882	-1.59004
icsd-639037-01-[HgIn]	-1.5882	-1.59004
icsd-659806-01-[GeTe(subcell)]	-1.5882	-1.59004
icsd-55492-01-[BaPt]	-1.58793	-1.58971
icsd-659829-01-[Al2Li3]	-1.58514	-1.58911
icsd-100654-01-[BiSe]	-1.58427	-1.58472
icsd-105948-10-[InNi2]	-1.5841	-1.58027
icsd-161133-01-[Fe2Si(HT)]	-1.58409	-1.58028
icsd-155842-10-[Co5Fe11]	-1.58151	-1.57661
icsd-246555-01-[Co2Nd]	-1.57731	-1.57426
icsd-59586-10-[Pd5Th3]	-1.57586	-1.57967
icsd-161133-10-[Fe2Si(HT)]	-1.57395	-1.58018
icsd-105948-01-[InNi2]	-1.57395	-1.58018
icsd-69557-10-[CdI2(hP9)]	-1.56235	-1.55864
icsd-635060-01-[Fersilicite-FeSi]	-1.56199	-1.56118
icsd-420250-01-[LiPd2Tl]	-1.56171	-1.56286
icsd-188260-10-[Heusler-AlCu2Mn]	-1.56166	-1.56285
icsd-189695-01-[CuHg2Ti]	-1.56165	-1.56285
icsd-260285-01-[UCl3]	-1.56165	-1.56589
icsd-104506-01-[Ni3Sn]	-1.56165	-1.56594
icsd-105191-01-[Al3Ti]	-1.56155	-1.56279
icsd-42773-01-[IrGe4]	-1.56136	-1.55913
icsd-649037-01-[Ni3Ti]	-1.56034	-1.55867
icsd-416747-01-[Al3Zr]	-1.55998	-1.54992
icsd-640726-10-[CuSmP2]	-1.55997	-1.54992
icsd-643301-01-[Au3Cd]	-1.55996	-1.54991
icsd-181127-10-[Auricupride-AuCu3]	-1.55903	-1.55003
icsd-99787-10-[Fe3Pt]	-1.55903	-1.55003
icsd-648572-01-[CuInPt2]	-1.55903	-1.55003
icsd-69199-01-[U3Si]	-1.55902	-1.55054
icsd-609153-01-[AlPt3]	-1.55902	-1.55054
icsd-107998-10-[MoNi4]	-1.55655	-1.55301
icsd-611176-01-[Fe2P]	-1.55638	-1.5568
icsd-58745-10-[Fe6Ge6Mg]	-1.55444	-1.55296
icsd-648748-01-[Pd4Se]	-1.55362	-1.55501
icsd-639227-10-[Si2U3]	-1.55337	-1.55731
icsd-16504-01-[CrSi2]	-1.55079	-1.53937
icsd-635642-10-[Hg5Mn2]	-1.55013	-1.54592
icsd-150584-10-[Fe13Ge3]	-1.54431	-1.54165
icsd-59586-01-[Pd5Th3]	-1.54319	-1.54312
icsd-105521-10-[Al5W]	-1.54164	-1.54136
icsd-167735-10-[Ru2B3]	-1.54047	-1.54819
icsd-639227-01-[Si2U3]	-1.54034	-1.54158
icsd-5258-10-[FeSi2]	-1.53366	-1.53386
icsd-610464-01-[PbClF/Cu2Sb]	-1.52033	-1.5199
icsd-30446-10-[Fe2B]	-1.51565	-1.51832
icsd-97006-10-[InMg2]	-1.51342	-1.51452
icsd-409859-01-[La2Sb]	-1.50845	-1.51107
icsd-30446-01-[Fe2B]	-1.50307	-1.50189
icsd-42773-10-[IrGe4]	-1.48913	-1.4916
icsd-655706-01-[Cu2Te(HT)]	-1.48013	-1.47944
icsd-239-10-[Cu3Se2]	-1.47519	-1.47597
icsd-625334-01-[Laves(2H)-MgZn2]	-1.47125	-1.47042
icsd-409859-10-[La2Sb]	-1.46983	-1.46927
icsd-635642-01-[Hg5Mn2]	-1.46896	-1.4738
icsd-246555-10-[Co2Nd]	-1.46895	-1.46824
icsd-610464-10-[PbClF/Cu2Sb]	-1.46888	-1.4654
icsd-185626-10-[Al3Ni2]	-1.4632	-1.44897
icsd-262070-01-[AlLi(hP8)]	-1.46115	-1.46307
icsd-185626-01-[Al3Ni2]	-1.4585	-1.44309
icsd-16606-01-[Nb3Te4]	-1.45728	-1.44888
icsd-239-01-[Cu3Se2]	-1.45398	-1.45447
icsd-648748-10-[Pd4Se]	-1.45218	-1.45009
icsd-5258-01-[FeSi2]	-1.437	-1.43566
icsd-58745-01-[Fe6Ge6Mg]	-1.4258	-1.42657
icsd-635208-10-[CoGa3]	-1.42431	-1.4307
icsd-635208-01-[CoGa3]	-1.4172	-1.41985
icsd-161109-01-[CoSn]	-1.40128	-1.39749
icsd-106786-10-[Hg2Pt]	-1.38164	-1.37836
icsd-106786-01-[Hg2Pt]	-1.38004	-1.38481
icsd-655706-10-[Cu2Te(HT)]	-1.37745	-1.3868
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.33581	-1.33431
icsd-181788-01-[NaCl]	-1.33435	-1.33426
icsd-42472-01-[CoO]	-1.33435	-1.33396
icsd-73839-01-[Ni3S2]	-1.32109	-1.33926
icsd-638227-10-[Fluorite-CaF2]	-1.31384	-1.31187
icsd-248490-10-[Pt2Si]	-1.31379	-1.31221
icsd-169457-10-[ZrH2]	-1.31377	-1.3122
icsd-169457-01-[ZrH2]	-1.30352	-1.30315
icsd-248490-01-[Pt2Si]	-1.30351	-1.30311
icsd-638227-01-[Fluorite-CaF2]	-1.30351	-1.30327
icsd-424636-01-[MnGa4]	-1.29381	-1.2933
icsd-108762-01-[Hg4Pt]	-1.29381	-1.2933
icsd-639148-01-[NiHg4]	-1.29381	-1.2933
icsd-73839-10-[Ni3S2]	-1.27931	-1.30317
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.25115	-1.25046
icsd-639148-10-[NiHg4]	-1.24583	-1.24488
icsd-108762-10-[Hg4Pt]	-1.24583	-1.24488
icsd-424636-10-[MnGa4]	-1.24582	-1.24488

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.963	6.836	6.836	6.836	90.0	90.0	90.0
DFT	20.245	6.868	6.868	6.868	90.0	90.0	90.0

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

1	2	3	4	5	6
48.2	28.4	28.4	0.0	0.0	0.0
28.4	48.2	28.4	0.0	0.0	0.0
28.4	28.4	48.2	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
0.0	0.0	0.0	0.0	0.0	27.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.628	4.86	4.86	5.757	90.0	90.0	120.0
DFT	20.397	4.947	4.947	5.775	90.0	90.0	120.0

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

1	2	3	4	5	6
55.9	24.7	10.8	0.0	0.0	0.0
24.7	55.9	10.8	0.0	0.0	0.0
10.8	10.8	63.8	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.991	3.143	3.143	4.906	90.0	90.0	120.0
DFT	21.309	3.116	3.116	5.07	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	34.8	23.9	0.0	0.0	0.0
34.8	51.2	23.9	0.0	0.0	0.0
23.9	23.9	64.0	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	12.0	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.87	6.767	6.767	4.34	90.0	90.0	90.0
DFT	20.263	6.972	6.972	4.168	90.0	90.0	90.0

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

1	2	3	4	5	6
24.8	9.9	14.9	0.0	0.0	-7.9
9.9	24.8	14.9	0.0	0.0	7.9
14.9	14.9	21.0	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
-7.9	7.9	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.278	4.937	4.937	6.983	90.0	90.0	90.0
DFT	21.701	4.988	4.988	6.977	90.0	90.0	90.0

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

1	2	3	4	5	6
73.6	17.4	41.8	0.0	0.0	0.0
17.4	73.6	41.8	0.0	0.0	0.0
41.8	41.8	49.2	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.963	3.418	3.418	3.418	90.0	90.0	90.0
DFT	20.178	3.43	3.43	3.43	90.0	90.0	90.0

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

1	2	3	4	5	6
48.2	28.4	28.4	0.0	0.0	0.0
28.4	48.2	28.4	0.0	0.0	0.0
28.4	28.4	48.2	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
0.0	0.0	0.0	0.0	0.0	27.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.817	4.296	4.296	4.296	90.0	90.0	90.0
DFT	20.199	4.323	4.323	4.323	90.0	90.0	90.0

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

1	2	3	4	5	6
25.7	21.0	21.0	0.0	0.0	0.0
21.0	25.7	21.0	0.0	0.0	0.0
21.0	21.0	25.7	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	0.0
0.0	0.0	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.268	4.801	3.015	8.401	90.0	90.0	90.0
DFT	20.634	4.041	4.041	7.583	90.0	90.0	90.0

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

1	2	3	4	5	6
45.5	16.6	15.0	0.0	0.0	0.0
16.6	59.3	13.3	0.0	0.0	0.0
15.0	13.3	40.9	0.0	0.0	0.0
0.0	0.0	0.0	-11731.9	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	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.697	4.474	4.474	17.342	90.0	90.0	90.0
DFT	21.918	4.406	4.406	18.067	90.0	90.0	90.0

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

1	2	3	4	5	6
54.0	42.8	43.8	0.0	0.0	0.0
42.8	54.0	43.8	0.0	0.0	0.0
43.8	43.8	47.4	0.0	0.0	0.0
0.0	0.0	0.0	28.5	0.0	0.0
0.0	0.0	0.0	0.0	28.5	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.918	5.511	5.511	5.511	90.0	90.0	90.0
DFT	21.025	5.52	5.52	5.52	90.0	90.0	90.0

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

1	2	3	4	5	6
31.1	33.3	33.3	0.0	0.0	0.0
33.3	31.1	33.3	0.0	0.0	0.0
33.3	33.3	31.1	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	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.449	8.075	8.075	3.289	90.0	90.0	90.0
DFT	21.829	8.177	8.177	3.265	90.0	90.0	90.0

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

1	2	3	4	5	6
35.9	28.1	25.4	0.0	0.0	0.0
28.1	35.9	25.4	0.0	0.0	0.0
25.4	25.4	44.8	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	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.572	6.068	6.068	4.91	90.0	90.0	120.0
DFT	20.304	6.109	6.109	5.025	90.0	90.0	120.0

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

1	2	3	4	5	6
34.5	24.0	11.5	0.0	0.0	0.0
24.0	34.5	11.5	0.0	0.0	0.0
11.5	11.5	50.7	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	8.7	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.511	3.087	14.873	8.433	90.0	90.0	90.0
DFT	21.792	3.065	14.918	8.579	90.0	90.0	90.0

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

1	2	3	4	5	6
70.4	23.3	23.7	0.0	0.0	0.0
23.3	66.2	28.7	0.0	0.0	0.0
23.7	28.7	62.0	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	-1663.6	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.568	4.255	4.255	7.479	90.0	90.0	90.0
DFT	22.583	4.231	4.231	7.569	90.0	90.0	90.0

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

1	2	3	4	5	6
30.3	38.9	23.9	0.0	0.0	0.0
38.9	30.3	23.9	0.0	0.0	0.0
23.9	23.9	60.6	0.0	0.0	0.0
0.0	0.0	0.0	-53.2	0.0	0.0
0.0	0.0	0.0	0.0	-53.2	0.0
0.0	0.0	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.651	6.283	6.283	5.067	90.0	90.0	120.0
DFT	21.812	6.317	6.317	5.05	90.0	90.0	120.0

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

1	2	3	4	5	6
64.2	46.6	28.9	0.0	0.0	0.0
46.6	64.2	28.9	0.0	0.0	0.0
28.9	28.9	78.3	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.717	6.276	6.276	10.187	90.0	90.0	120.0
DFT	21.878	6.303	6.303	10.175	90.0	90.0	120.0

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

1	2	3	4	5	6
64.4	45.5	27.9	0.0	0.0	0.0
45.5	64.4	27.9	0.0	0.0	0.0
27.9	27.9	79.9	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.832	8.462	8.462	3.023	90.0	90.0	120.0
DFT	21.002	8.507	8.507	3.016	90.0	90.0	120.0

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

1	2	3	4	5	6
45.0	20.4	15.0	0.0	0.0	0.0
20.4	45.0	15.0	0.0	0.0	0.0
15.0	15.0	54.3	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	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.284	7.853	7.853	3.451	90.0	90.0	90.0
DFT	21.576	7.863	7.863	3.49	90.0	90.0	90.0

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

1	2	3	4	5	6
66.6	24.9	39.0	0.0	0.0	13.0
24.9	66.6	39.0	0.0	0.0	-13.0
39.0	39.0	50.8	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
13.0	-13.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.59	5.543	5.543	8.836	90.0	90.0	120.0
DFT	19.771	5.53	5.53	8.958	90.0	90.0	120.0

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

1	2	3	4	5	6
41.5	14.7	15.8	0.0	0.0	0.0
14.7	41.5	15.8	0.0	0.0	0.0
15.8	15.8	47.8	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.357	5.358	5.358	7.73	90.0	90.0	120.0
DFT	21.678	5.36	5.36	7.841	90.0	90.0	120.0

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

1	2	3	4	5	6
67.3	36.9	20.4	0.0	0.0	0.0
36.9	67.3	20.4	0.0	0.0	0.0
20.4	20.4	82.0	0.0	0.0	0.0
0.0	0.0	0.0	-29.8	0.0	0.0
0.0	0.0	0.0	0.0	-29.8	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.278	6.983	6.983	6.983	90.0	90.0	90.0
DFT	21.687	7.027	7.027	7.027	90.0	90.0	90.0

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

1	2	3	4	5	6
49.2	41.8	41.8	0.0	0.0	0.0
41.8	49.2	41.8	0.0	0.0	0.0
41.8	41.8	49.2	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	28.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.033	4.926	4.926	6.006	90.0	90.0	120.0
DFT	21.072	4.938	4.938	5.987	90.0	90.0	120.0

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

1	2	3	4	5	6
73.7	35.7	25.0	0.0	0.0	0.0
35.7	73.7	25.0	0.0	0.0	0.0
25.0	25.0	80.6	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	19.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.781	4.433	4.433	4.433	90.0	90.0	90.0
DFT	21.993	4.447	4.447	4.447	90.0	90.0	90.0

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

1	2	3	4	5	6
51.3	42.4	42.4	0.0	0.0	0.0
42.4	51.3	42.4	0.0	0.0	0.0
42.4	42.4	51.3	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 (NiAs(B81)(x=0.50))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.935	3.14	3.14	9.804	90.0	90.0	120.0
DFT	21.293	3.112	3.112	10.155	90.0	90.0	120.0

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

1	2	3	4	5	6
52.4	35.1	23.8	0.0	0.0	0.0
35.1	52.4	23.8	0.0	0.0	0.0
23.8	23.8	67.8	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.446	4.342	4.342	8.252	90.0	90.0	90.0
DFT	20.25	4.297	4.297	8.772	90.0	90.0	90.0

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

1	2	3	4	5	6
23.9	15.6	13.7	0.0	0.0	0.0
15.6	23.9	13.7	0.0	0.0	0.0
13.7	13.7	15.2	0.0	0.0	0.0
0.0	0.0	0.0	21.3	0.0	0.0
0.0	0.0	0.0	0.0	21.3	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.009	7.965	7.965	3.311	90.0	90.0	90.0
DFT	20.673	7.828	7.828	3.374	90.0	90.0	90.0

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

1	2	3	4	5	6
50.4	27.4	34.6	0.0	0.0	0.0
27.4	50.4	34.6	0.0	0.0	0.0
34.6	34.6	68.9	0.0	0.0	0.0
0.0	0.0	0.0	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	0.0
0.0	0.0	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.656	5.883	5.883	9.471	90.0	90.0	120.0
DFT	24.402	5.924	5.924	9.633	90.0	90.0	120.0

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

1	2	3	4	5	6
238969.3	119487.0	6337.6	-119466.1	0.0	-0.2
119487.0	21.5	24.4	-119466.1	0.0	0.0
6337.6	24.4	62.3	-6312.3	0.0	0.0
-119466.1	-119466.1	-6312.3	9.7	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
-0.2	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.301	5.247	5.247	7.662	90.0	90.0	120.0
DFT	20.277	5.26	5.26	7.615	90.0	90.0	120.0

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

1	2	3	4	5	6
43.6	19.4	10.9	0.0	0.0	0.0
19.4	43.6	10.9	0.0	0.0	0.0
10.9	10.9	63.8	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	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.858	6.936	6.936	6.936	90.0	90.0	90.0
DFT	21.051	6.958	6.958	6.958	90.0	90.0	90.0

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

1	2	3	4	5	6
34.5	28.5	28.5	0.0	0.0	0.0
28.5	34.5	28.5	0.0	0.0	0.0
28.5	28.5	34.5	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.692	6.072	6.072	9.869	90.0	90.0	120.0
DFT	20.22	6.112	6.112	10.001	90.0	90.0	120.0

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

1	2	3	4	5	6
34.6	23.1	10.9	0.0	0.0	0.0
23.1	34.6	10.9	0.0	0.0	0.0
10.9	10.9	48.5	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	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.717	4.311	4.311	16.975	90.0	90.0	90.0
DFT	20.248	4.308	4.308	17.46	90.0	90.0	90.0

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

1	2	3	4	5	6
24.7	19.1	18.0	0.0	0.0	0.0
19.1	24.7	18.0	0.0	0.0	0.0
18.0	18.0	21.6	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	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.963	3.418	3.418	3.418	90.0	90.0	90.0
DFT	20.243	3.434	3.434	3.434	90.0	90.0	90.0

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

1	2	3	4	5	6
48.2	28.4	28.4	0.0	0.0	0.0
28.4	48.2	28.4	0.0	0.0	0.0
28.4	28.4	48.2	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
0.0	0.0	0.0	0.0	0.0	27.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.041	6.729	6.729	6.729	90.0	90.0	90.0
DFT	20.247	6.868	6.868	6.868	90.0	90.0	90.0

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

1	2	3	4	5	6
18.3	13.1	13.1	0.0	0.0	0.0
13.1	18.3	13.1	0.0	0.0	0.0
13.1	13.1	18.3	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
0.0	0.0	0.0	0.0	0.0	21.2