pair-49 (Na-Al-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	Na
1.0	0.0	Al

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-58745-01-[Fe6Ge6Mg]	-3.14977	-3.16984
icsd-97006-10-[InMg2]	-3.02657	-3.01998
icsd-105521-10-[Al5W]	-2.89012	-2.89113
icsd-150584-10-[Fe13Ge3]	-2.84898	-2.82075
icsd-107998-10-[MoNi4]	-2.81976	-2.82248
icsd-42773-10-[IrGe4]	-2.71726	-2.74111
icsd-167735-10-[Ru2B3]	-2.70843	-2.70984
icsd-104506-01-[Ni3Sn]	-2.69475	-2.69198
icsd-260285-01-[UCl3]	-2.69455	-2.69175
icsd-69199-01-[U3Si]	-2.69035	-2.69223
icsd-609153-01-[AlPt3]	-2.69034	-2.69224
icsd-181127-10-[Auricupride-AuCu3]	-2.69034	-2.69166
icsd-99787-10-[Fe3Pt]	-2.69033	-2.69166
icsd-648572-01-[CuInPt2]	-2.69033	-2.69166
icsd-649037-01-[Ni3Ti]	-2.69033	-2.69558
icsd-640726-10-[CuSmP2]	-2.6875	-2.68405
icsd-416747-01-[Al3Zr]	-2.6875	-2.68405
icsd-643301-01-[Au3Cd]	-2.6875	-2.68405
icsd-420250-01-[LiPd2Tl]	-2.67741	-2.67552
icsd-105191-01-[Al3Ti]	-2.67741	-2.67552
icsd-648748-10-[Pd4Se]	-2.64258	-2.64444
icsd-189695-01-[CuHg2Ti]	-2.63691	-2.64045
icsd-188260-10-[Heusler-AlCu2Mn]	-2.63691	-2.64045
icsd-625334-01-[Laves(2H)-MgZn2]	-2.61105	-2.61408
icsd-246555-10-[Co2Nd]	-2.60125	-2.60052
icsd-652553-10-[AlCr2-MoSi2]	-2.55985	-2.56149
icsd-58607-10-[Au2Ti]	-2.55985	-2.56149
icsd-58471-01-[CuZr2]	-2.55975	-2.5615
icsd-610464-10-[PbClF/Cu2Sb]	-2.5594	-2.5756
icsd-409859-10-[La2Sb]	-2.55013	-2.55004
icsd-155842-10-[Co5Fe11]	-2.51813	-2.52608
icsd-611176-01-[Fe2P]	-2.48604	-2.49185
icsd-69557-10-[CdI2(hP9)]	-2.48317	-2.48015
icsd-105726-01-[Pd5Ti3]	-2.43464	-2.43524
icsd-635642-01-[Hg5Mn2]	-2.42346	-2.44141
icsd-59586-01-[Pd5Th3]	-2.39725	-2.40247
icsd-5258-01-[FeSi2]	-2.38838	-2.38228
icsd-655706-10-[Cu2Te(HT)]	-2.38428	-2.38577
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.37461	-2.37231
icsd-16504-01-[CrSi2]	-2.37374	-2.37024
icsd-629380-10-[Al3Os2]	-2.3598	-2.3593
icsd-169457-10-[ZrH2]	-2.35624	-2.363
icsd-659829-01-[Al2Li3]	-2.34791	-2.33371
icsd-161133-10-[Fe2Si(HT)]	-2.34606	-2.34838
icsd-105948-01-[InNi2]	-2.34606	-2.34838
icsd-629406-10-[Cu4Ti3]	-2.33371	-2.3271
icsd-103995-01-[Ga3Ti2]	-2.31284	-2.31809
icsd-239-10-[Cu3Se2]	-2.3127	-2.31639
icsd-639879-10-[In5In4]	-2.26536	-2.26069
icsd-635208-10-[CoGa3]	-2.2472	-2.24505
icsd-262070-01-[AlLi(hP8)]	-2.18374	-2.19182
icsd-30446-01-[Fe2B]	-2.17557	-2.17495
icsd-639148-10-[NiHg4]	-2.17341	-2.17418
icsd-108762-10-[Hg4Pt]	-2.17341	-2.17418
icsd-424636-10-[MnGa4]	-2.17341	-2.17418
icsd-240119-01-[AlLi]	-2.14569	-2.1468
icsd-103775-01-[NaTl]	-2.14569	-2.14671
icsd-105636-01-[PbU]	-2.14566	-2.1468
icsd-611457-01-[NbAs]	-2.14566	-2.1468
icsd-16606-01-[Nb3Te4]	-2.14328	-2.10299
icsd-73839-10-[Ni3S2]	-2.14186	-2.12404
icsd-102712-01-[CoU]	-2.08077	-2.04392
icsd-106325-01-[BiIn]	-2.06155	-2.06389
icsd-42428-01-[Fe3Pt]	-2.06154	-2.06308
icsd-633467-01-[FeSe(tP2)]	-2.06139	-2.06308
icsd-59508-01-[AuCu]	-2.06139	-2.06308
icsd-108707-01-[HgMn]	-2.06139	-2.06308
icsd-639227-10-[Si2U3]	-2.04755	-2.04458
icsd-100654-01-[BiSe]	-2.04202	-2.04112
icsd-639879-01-[In5In4]	-2.03238	-2.03289
icsd-659856-01-[LiPt]	-2.02342	-2.02421
icsd-644708-01-[WC]	-2.02317	-2.02425
icsd-659806-01-[GeTe(subcell)]	-2.02132	-2.02196
icsd-639037-01-[HgIn]	-2.02132	-2.02196
icsd-52294-01-[GeTe(supercell)]	-2.02131	-2.02196
icsd-611618-01-[TiAs]	-2.02101	-2.0221
icsd-168897-01-[LaI]	-2.021	-2.02229
icsd-626692-01-[Nickeline-NiAs]	-2.021	-2.02229
icsd-618702-01-[ScTe]	-2.021	-2.02209
icsd-618295-01-[MoC1-x]	-2.00305	-2.00357
icsd-106786-10-[Hg2Pt]	-1.99277	-1.99238
icsd-638227-10-[Fluorite-CaF2]	-1.96751	-1.96734
icsd-248490-10-[Pt2Si]	-1.96751	-1.96706
icsd-55492-01-[BaPt]	-1.96538	-1.96591
icsd-16606-10-[Nb3Te4]	-1.96398	-1.97012
icsd-629406-01-[Cu4Ti3]	-1.96397	-1.95924
icsd-650527-01-[CsCl]	-1.94257	-1.93892
icsd-185626-10-[Al3Ni2]	-1.93708	-1.95491
icsd-659829-10-[Al2Li3]	-1.91722	-1.91771
icsd-635060-01-[Fersilicite-FeSi]	-1.90025	-1.91003
icsd-103995-10-[Ga3Ti2]	-1.87849	-1.87659
icsd-639227-01-[Si2U3]	-1.84016	-1.83997
icsd-185626-01-[Al3Ni2]	-1.81174	-1.8187
icsd-59586-10-[Pd5Th3]	-1.7983	-1.76641
icsd-629380-01-[Al3Os2]	-1.79357	-1.79113
icsd-30446-10-[Fe2B]	-1.75653	-1.74716
icsd-239-01-[Cu3Se2]	-1.74832	-1.71878
icsd-105726-10-[Pd5Ti3]	-1.73569	-1.73871
icsd-611176-10-[Fe2P]	-1.7093	-1.69873
icsd-58471-10-[CuZr2]	-1.70001	-1.6974
icsd-58607-01-[Au2Ti]	-1.69993	-1.69756
icsd-652553-01-[AlCr2-MoSi2]	-1.69954	-1.69753
icsd-5258-10-[FeSi2]	-1.68009	-1.6798
icsd-69557-01-[CdI2(hP9)]	-1.66186	-1.66148
icsd-106786-01-[Hg2Pt]	-1.64461	-1.64512
icsd-181788-01-[NaCl]	-1.63428	-1.63018
icsd-42472-01-[CoO]	-1.63428	-1.63027
icsd-655706-01-[Cu2Te(HT)]	-1.63068	-1.6227
icsd-16504-10-[CrSi2]	-1.62805	-1.62747
icsd-635642-10-[Hg5Mn2]	-1.62279	-1.61104
icsd-73839-01-[Ni3S2]	-1.6188	-1.61681
icsd-161133-01-[Fe2Si(HT)]	-1.61452	-1.61097
icsd-105948-10-[InNi2]	-1.61452	-1.61097
icsd-155842-01-[Co5Fe11]	-1.61245	-1.60174
icsd-161109-01-[CoSn]	-1.60472	-1.60959
icsd-625334-10-[Laves(2H)-MgZn2]	-1.56348	-1.56444
icsd-409859-01-[La2Sb]	-1.5541	-1.56818
icsd-610464-01-[PbClF/Cu2Sb]	-1.55406	-1.55107
icsd-635208-01-[CoGa3]	-1.53211	-1.55256
icsd-189695-10-[CuHg2Ti]	-1.52235	-1.5087
icsd-188260-01-[Heusler-AlCu2Mn]	-1.52235	-1.5087
icsd-420250-10-[LiPd2Tl]	-1.51584	-1.51291
icsd-105191-10-[Al3Ti]	-1.51584	-1.51291
icsd-643301-10-[Au3Cd]	-1.50565	-1.50599
icsd-416747-10-[Al3Zr]	-1.50563	-1.50598
icsd-640726-01-[CuSmP2]	-1.50562	-1.50598
icsd-104506-10-[Ni3Sn]	-1.50418	-1.50776
icsd-260285-10-[UCl3]	-1.50417	-1.50777
icsd-649037-10-[Ni3Ti]	-1.50039	-1.50236
icsd-246555-01-[Co2Nd]	-1.49859	-1.49454
icsd-609153-10-[AlPt3]	-1.49528	-1.49869
icsd-181127-01-[Auricupride-AuCu3]	-1.49528	-1.49875
icsd-648572-10-[CuInPt2]	-1.49528	-1.49875
icsd-99787-01-[Fe3Pt]	-1.49528	-1.49874
icsd-69199-10-[U3Si]	-1.49513	-1.49855
icsd-638227-01-[Fluorite-CaF2]	-1.46749	-1.46581
icsd-169457-01-[ZrH2]	-1.46749	-1.46578
icsd-248490-01-[Pt2Si]	-1.46749	-1.46579
icsd-107998-01-[MoNi4]	-1.42879	-1.43356
icsd-167735-01-[Ru2B3]	-1.40898	-1.4098
icsd-150584-01-[Fe13Ge3]	-1.40711	-1.39657
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.39893	-1.40319
icsd-648748-01-[Pd4Se]	-1.3982	-1.40427
icsd-42773-01-[IrGe4]	-1.38982	-1.38403
icsd-105521-01-[Al5W]	-1.36581	-1.36611
icsd-639148-01-[NiHg4]	-1.33704	-1.34015
icsd-108762-01-[Hg4Pt]	-1.33704	-1.34015
icsd-424636-01-[MnGa4]	-1.33704	-1.34015
icsd-97006-01-[InMg2]	-1.26857	-1.26858
icsd-58745-10-[Fe6Ge6Mg]	-1.12324	-1.11753

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.338	7.302	7.302	7.302	90.0	90.0	90.0
DFT	23.622	7.23	7.23	7.23	90.0	90.0	90.0

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

1	2	3	4	5	6
57.7	37.5	37.5	0.0	0.0	0.0
37.5	57.7	37.5	0.0	0.0	0.0
37.5	37.5	57.7	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.899	5.385	5.385	6.425	90.0	90.0	120.0
DFT	27.469	5.418	5.418	6.483	90.0	90.0	120.0

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

1	2	3	4	5	6
51.8	28.4	18.9	0.0	0.0	0.0
28.4	51.8	19.0	0.0	0.0	0.0
18.9	19.0	52.6	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.564	3.075	3.075	4.984	90.0	90.0	90.0
DFT	22.375	3.09	3.09	5.412	90.0	90.0	120.0

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

1	2	3	4	5	6
51.1	19.5	25.3	0.0	0.0	0.0
19.5	51.1	25.3	0.0	0.0	0.0
25.3	25.3	64.5	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.999	7.438	7.438	5.241	90.0	90.0	90.0
DFT	29.39	7.727	7.727	4.923	90.0	90.0	90.0

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

1	2	3	4	5	6
30.8	19.1	18.9	0.0	0.0	-8.3
19.1	30.8	18.9	0.0	0.0	8.3
18.9	18.9	31.7	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
-8.3	8.3	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.505	3.976	3.976	7.848	90.0	90.0	90.0
DFT	18.977	4.275	4.275	8.308	90.0	90.0	90.0

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

1	2	3	4	5	6
86.2	-19.3	24.3	0.0	0.0	0.0
-19.3	86.2	24.3	0.0	0.0	0.0
24.3	24.3	177.5	0.0	0.0	0.0
0.0	0.0	0.0	97.1	0.0	0.0
0.0	0.0	0.0	0.0	97.1	0.0
0.0	0.0	0.0	0.0	0.0	77.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.717	3.62	3.62	3.62	90.0	90.0	90.0
DFT	23.416	3.605	3.605	3.605	90.0	90.0	90.0

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

1	2	3	4	5	6
10.8	25.4	25.4	0.0	0.0	0.0
25.4	10.8	25.4	0.0	0.0	0.0
25.4	25.4	10.8	0.0	0.0	0.0
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
0.0	0.0	0.0	0.0	0.0	27.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.147	4.829	4.829	4.829	90.0	90.0	90.0
DFT	28.531	4.851	4.851	4.851	90.0	90.0	90.0

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

1	2	3	4	5	6
17.9	18.0	18.0	0.0	0.0	0.0
18.0	17.9	18.0	0.0	0.0	0.0
18.0	18.0	17.9	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	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.494	4.389	4.389	8.565	90.0	90.0	90.0
DFT	29.287	4.473	4.473	8.782	90.0	90.0	90.0

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

1	2	3	4	5	6
29.8	33.5	16.7	0.0	0.0	0.0
33.5	29.8	16.7	0.0	0.0	0.0
16.7	16.7	24.7	0.0	0.0	0.0
0.0	0.0	0.0	-7.8	0.0	0.0
0.0	0.0	0.0	0.0	-7.8	0.0
0.0	0.0	0.0	0.0	0.0	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.887	4.252	4.252	16.713	90.0	90.0	90.0
DFT	18.94	4.293	4.293	16.442	90.0	90.0	90.0

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

1	2	3	4	5	6
55.5	15.7	15.3	0.0	0.0	0.0
15.7	55.5	15.3	0.0	0.0	0.0
15.3	15.3	58.5	0.0	0.0	0.0
0.0	0.0	0.0	36.9	0.0	0.0
0.0	0.0	0.0	0.0	36.9	0.0
0.0	0.0	0.0	0.0	0.0	36.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.835	5.756	5.756	5.756	90.0	90.0	90.0
DFT	24.215	5.786	5.786	5.786	90.0	90.0	90.0

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

1	2	3	4	5	6
15085.0	-7487.5	-7487.5	28660.7	-12528.5	41191.4
-7487.5	15085.0	-7487.5	-41191.4	-28660.7	-12528.5
-7487.5	-7487.5	15085.0	-12528.5	-41191.4	-28660.7
28660.7	-41191.4	-12528.5	-349892.7	0.0	0.0
-12528.5	-28660.7	-41191.4	0.0	-349892.7	0.0
41191.4	-12528.5	-28660.7	0.0	0.0	-349892.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.121	9.22	9.22	3.191	90.0	90.0	90.0
DFT	26.133	9.067	9.067	3.179	90.0	90.0	90.0

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

1	2	3	4	5	6
-18.7	62.9	18.2	0.0	0.0	0.0
62.9	-18.7	18.2	0.0	0.0	0.0
18.2	18.2	55.0	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.107	6.811	6.945	5.56	90.0	90.0	121.24
DFT	28.641	6.842	6.842	5.651	90.0	90.0	120.0

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

1	2	3	4	5	6
22.4	17.7	9.4	0.0	0.0	-0.1
17.7	23.8	10.7	0.0	0.0	0.7
9.4	10.7	34.5	0.0	0.0	-1.5
0.0	0.0	0.0	1.9	-1.9	0.0
0.0	0.0	0.0	-1.9	2.8	0.0
-0.1	0.7	-1.5	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.63	2.894	14.455	8.447	90.0	90.0	90.0
DFT	20.937	2.93	15.292	8.411	90.0	90.0	90.0

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

1	2	3	4	5	6
72.3	12.4	13.6	0.0	0.0	0.0
12.4	54.7	24.5	0.0	0.0	0.0
13.6	24.5	41.8	0.0	0.0	0.0
0.0	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	-1046.4	0.0
0.0	0.0	0.0	0.0	0.0	-11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.723	4.19	4.19	7.425	90.0	90.0	90.0
DFT	22.703	4.089	4.089	8.146	90.0	90.0	90.0

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

1	2	3	4	5	6
67.8	41.9	46.8	0.0	0.0	0.0
41.9	67.8	46.8	0.0	0.0	0.0
46.8	46.8	68.8	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
0.0	0.0	0.0	0.0	0.0	25.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.357	7.249	5.687	4.506	90.0	90.0	113.1
DFT	19.152	6.069	6.069	4.803	90.0	90.0	120.0

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

1	2	3	4	5	6
72.9	46.2	39.7	0.0	0.0	-3.6
46.2	86.2	40.5	0.0	0.0	-3.3
39.7	40.5	93.3	0.0	0.0	-0.4
0.0	0.0	0.0	15.5	2.7	0.0
0.0	0.0	0.0	2.7	20.6	0.0
-3.6	-3.3	-0.4	0.0	0.0	16.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.229	6.043	6.043	9.727	90.0	90.0	120.0
DFT	18.922	6.007	6.007	9.689	90.0	90.0	120.0

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

1	2	3	4	5	6
70.1	25.1	20.0	0.0	0.0	0.0
25.1	70.1	20.0	0.0	0.0	0.0
20.0	20.0	73.8	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.853	9.369	9.369	3.061	90.0	90.0	120.0
DFT	25.681	9.418	9.418	3.009	90.0	90.0	120.0

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

1	2	3	4	5	6
39.9	16.2	5.2	0.0	0.0	0.0
16.2	39.9	5.3	0.0	0.0	0.0
5.2	5.3	41.8	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	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.224	6.405	6.405	4.198	90.0	90.0	90.0
DFT	18.602	6.695	6.695	4.15	90.0	90.0	90.0

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

1	2	3	4	5	6
60.7	-9.0	-17.2	0.0	0.0	-13.1
-9.0	60.7	-17.2	0.0	0.0	13.1
-17.2	-17.2	41.6	0.0	0.0	0.0
0.0	0.0	0.0	39.8	0.0	0.0
0.0	0.0	0.0	0.0	39.8	0.0
-13.1	13.1	0.0	0.0	0.0	41.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.979	8.561	9.487	7.008	90.0	90.0	143.85
DFT	26.776	6.606	6.606	8.501	90.0	90.0	120.0

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

1	2	3	4	5	6
38.9	14.8	17.2	0.0	0.0	2.1
14.8	34.2	19.8	0.0	0.0	9.9
17.2	19.8	48.1	0.0	0.0	-1.3
0.0	0.0	0.0	10.0	-2.2	0.0
0.0	0.0	0.0	-2.2	9.4	0.0
2.1	9.9	-1.3	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.417	5.386	5.386	7.671	90.0	90.0	120.0
DFT	20.934	5.234	5.234	7.94	90.0	90.0	120.0

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

1	2	3	4	5	6
23.8	24.9	12.0	0.0	0.0	-0.3
24.9	48.7	18.0	0.0	0.0	0.0
12.0	18.0	57.7	0.0	0.0	0.0
0.0	0.0	0.0	-22.3	0.0	0.0
0.0	0.0	0.0	0.0	-22.3	0.0
-0.3	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.982	6.838	6.838	6.838	90.0	90.0	90.0
DFT	19.175	6.745	6.745	6.745	90.0	90.0	90.0

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

1	2	3	4	5	6
9.9	27.4	27.4	0.0	0.0	0.0
27.4	9.9	27.4	0.0	0.0	0.0
27.4	27.4	9.9	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	26.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.952	5.798	4.532	5.445	90.0	90.0	113.01
DFT	20.281	4.877	4.877	5.907	90.0	90.0	120.0

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

1	2	3	4	5	6
64.4	33.8	30.3	0.0	0.0	0.8
33.8	83.3	41.5	0.0	0.0	-10.6
30.3	41.5	86.9	0.0	0.0	-5.8
0.0	0.0	0.0	27.3	-5.0	0.0
0.0	0.0	0.0	-5.0	17.7	0.0
0.8	-10.6	-5.8	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.08	4.242	4.242	4.242	90.0	90.0	90.0
DFT	18.786	4.22	4.22	4.22	90.0	90.0	90.0

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

1	2	3	4	5	6
67.4	31.1	31.1	0.0	0.0	0.0
31.1	67.4	31.1	0.0	0.0	0.0
31.1	31.1	67.4	0.0	0.0	0.0
0.0	0.0	0.0	35.5	0.0	0.0
0.0	0.0	0.0	0.0	35.5	0.0
0.0	0.0	0.0	0.0	0.0	35.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.564	3.075	3.075	9.968	90.0	90.0	90.0
DFT	22.393	3.088	3.088	10.847	90.0	90.0	120.0

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

1	2	3	4	5	6
51.1	19.5	25.3	0.0	0.0	0.0
19.5	51.1	25.3	0.0	0.0	0.0
25.3	25.3	64.5	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.432	5.096	5.096	8.759	90.0	90.0	90.0
DFT	28.023	4.8	4.8	9.731	90.0	90.0	90.0

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

1	2	3	4	5	6
28.1	19.3	22.2	0.0	0.0	0.0
19.3	28.1	22.2	0.0	0.0	0.0
22.2	22.2	24.0	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.982	8.716	8.716	3.025	90.0	90.0	90.0
DFT	23.294	9.049	9.049	2.845	90.0	90.0	90.0

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

1	2	3	4	5	6
-179987.0	180079.6	-11303.1	113077.6	0.0	0.0
180079.6	-179987.0	-21991.5	33745.9	0.0	0.0
-11303.1	-21991.5	-59599.0	-6801.7	-14086.6	-570.3
113077.6	33745.9	-6801.7	1039.1	-14086.9	-1589.9
0.0	0.0	-14086.6	-14086.9	12.6	0.0
0.0	0.0	-570.3	-1589.9	0.0	2288.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.645	5.513	5.513	8.956	90.0	90.0	120.0
DFT	20.763	5.741	5.741	8.73	90.0	90.0	120.0

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

1	2	3	4	5	6
66.0	10.5	21.2	0.0	0.0	0.0
10.5	66.0	21.2	0.0	0.0	0.0
21.2	21.2	97.1	0.0	0.0	0.0
0.0	0.0	0.0	26.3	0.0	0.0
0.0	0.0	0.0	0.0	26.3	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.215	5.788	5.788	8.442	90.0	90.0	120.0
DFT	26.8	5.756	5.756	8.406	90.0	90.0	120.0

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

1	2	3	4	5	6
40.3	26.4	12.8	0.0	0.0	0.0
26.4	40.3	12.8	0.0	0.0	0.0
12.8	12.8	45.0	0.0	0.0	0.0
0.0	0.0	0.0	-24.1	0.0	0.0
0.0	0.0	0.0	0.0	-24.1	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.505	7.007	7.007	7.007	90.0	90.0	90.0
DFT	21.16	6.97	6.97	6.97	90.0	90.0	90.0

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

1	2	3	4	5	6
40.7	17.8	17.8	0.0	0.0	0.0
17.8	40.7	17.8	0.0	0.0	0.0
17.8	17.8	40.7	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	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.122	6.834	6.834	11.124	90.0	90.0	120.0
DFT	28.533	6.842	6.842	11.26	90.0	90.0	120.0

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

1	2	3	4	5	6
22.3	19.6	12.3	0.0	0.0	0.0
19.6	22.3	12.3	0.0	0.0	0.0
12.3	12.3	32.7	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	1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.175	5.071	5.071	17.532	90.0	90.0	90.0
DFT	28.296	4.83	4.83	19.409	90.0	90.0	90.0

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

1	2	3	4	5	6
28.9	17.2	20.0	0.0	0.0	0.0
17.2	28.9	20.0	0.0	0.0	0.0
20.0	20.0	19.2	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.564	3.075	3.075	4.984	90.0	90.0	90.0
DFT	22.362	2.969	2.969	5.073	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	19.5	25.3	0.0	0.0	0.0
19.5	51.1	25.3	0.0	0.0	0.0
25.3	25.3	64.5	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.24	7.674	7.674	7.674	90.0	90.0	90.0
DFT	28.146	7.665	7.665	7.665	90.0	90.0	90.0

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

1	2	3	4	5	6
30.5	28.9	28.9	0.0	0.0	0.0
28.9	30.5	28.9	0.0	0.0	0.0
28.9	28.9	30.5	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	13.4