pair-50 (Ag-Pb-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	Ag
1.0	0.0	Pb

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-97006-10-[InMg2]	-2.90797	-2.90883
icsd-105521-10-[Al5W]	-2.83723	-2.83732
icsd-648748-10-[Pd4Se]	-2.83102	-2.83506
icsd-30446-01-[Fe2B]	-2.82426	-2.82503
icsd-107998-10-[MoNi4]	-2.8231	-2.82213
icsd-42773-10-[IrGe4]	-2.80986	-2.80043
icsd-652553-10-[AlCr2-MoSi2]	-2.79017	-2.79035
icsd-58471-01-[CuZr2]	-2.79017	-2.79034
icsd-58607-10-[Au2Ti]	-2.79017	-2.79035
icsd-150584-10-[Fe13Ge3]	-2.78925	-2.79575
icsd-420250-01-[LiPd2Tl]	-2.78454	-2.78687
icsd-105191-01-[Al3Ti]	-2.78453	-2.78687
icsd-609153-01-[AlPt3]	-2.78447	-2.78526
icsd-648572-01-[CuInPt2]	-2.78447	-2.78516
icsd-99787-10-[Fe3Pt]	-2.78447	-2.78516
icsd-181127-10-[Auricupride-AuCu3]	-2.78447	-2.78516
icsd-69199-01-[U3Si]	-2.78447	-2.78527
icsd-416747-01-[Al3Zr]	-2.78141	-2.78717
icsd-640726-10-[CuSmP2]	-2.7814	-2.78717
icsd-649037-01-[Ni3Ti]	-2.78133	-2.78672
icsd-643301-01-[Au3Cd]	-2.78132	-2.78717
icsd-104506-01-[Ni3Sn]	-2.77809	-2.77763
icsd-260285-01-[UCl3]	-2.77799	-2.77763
icsd-58745-01-[Fe6Ge6Mg]	-2.77323	-2.78237
icsd-611176-01-[Fe2P]	-2.7657	-2.7759
icsd-105726-01-[Pd5Ti3]	-2.76388	-2.76573
icsd-635208-10-[CoGa3]	-2.7517	-2.73015
icsd-69557-10-[CdI2(hP9)]	-2.74779	-2.74794
icsd-155842-10-[Co5Fe11]	-2.74594	-2.75092
icsd-5258-01-[FeSi2]	-2.74469	-2.74671
icsd-629380-10-[Al3Os2]	-2.74289	-2.74782
icsd-629406-10-[Cu4Ti3]	-2.7425	-2.73921
icsd-638227-10-[Fluorite-CaF2]	-2.74069	-2.74204
icsd-248490-10-[Pt2Si]	-2.74069	-2.74248
icsd-169457-10-[ZrH2]	-2.74063	-2.74249
icsd-189695-01-[CuHg2Ti]	-2.73379	-2.73506
icsd-188260-10-[Heusler-AlCu2Mn]	-2.73379	-2.73506
icsd-610464-10-[PbClF/Cu2Sb]	-2.73294	-2.73058
icsd-161133-10-[Fe2Si(HT)]	-2.73166	-2.73114
icsd-105948-01-[InNi2]	-2.73166	-2.73114
icsd-635642-01-[Hg5Mn2]	-2.72958	-2.73985
icsd-639227-10-[Si2U3]	-2.72938	-2.72784
icsd-16504-01-[CrSi2]	-2.72553	-2.72526
icsd-409859-10-[La2Sb]	-2.72548	-2.72451
icsd-239-10-[Cu3Se2]	-2.72417	-2.72433
icsd-103995-01-[Ga3Ti2]	-2.71969	-2.7209
icsd-167735-10-[Ru2B3]	-2.71287	-2.71647
icsd-185626-10-[Al3Ni2]	-2.69867	-2.70431
icsd-59586-01-[Pd5Th3]	-2.69608	-2.69295
icsd-16606-01-[Nb3Te4]	-2.68575	-2.67861
icsd-639879-10-[In5In4]	-2.6831	-2.68742
icsd-42428-01-[Fe3Pt]	-2.67109	-2.67071
icsd-108707-01-[HgMn]	-2.67105	-2.66945
icsd-633467-01-[FeSe(tP2)]	-2.67105	-2.66945
icsd-59508-01-[AuCu]	-2.67104	-2.66945
icsd-106325-01-[BiIn]	-2.67104	-2.67043
icsd-650527-01-[CsCl]	-2.67088	-2.66946
icsd-102712-01-[CoU]	-2.67058	-2.67046
icsd-108762-10-[Hg4Pt]	-2.66713	-2.66918
icsd-639148-10-[NiHg4]	-2.66713	-2.66918
icsd-424636-10-[MnGa4]	-2.66713	-2.66918
icsd-106786-10-[Hg2Pt]	-2.66689	-2.66231
icsd-246555-01-[Co2Nd]	-2.6648	-2.66514
icsd-629406-01-[Cu4Ti3]	-2.65795	-2.66234
icsd-625334-10-[Laves(2H)-MgZn2]	-2.65266	-2.65197
icsd-16606-10-[Nb3Te4]	-2.64706	-2.64066
icsd-635060-01-[Fersilicite-FeSi]	-2.64107	-2.64112
icsd-55492-01-[BaPt]	-2.63551	-2.63466
icsd-100654-01-[BiSe]	-2.63494	-2.63546
icsd-105636-01-[PbU]	-2.63237	-2.63378
icsd-611457-01-[NbAs]	-2.63237	-2.63378
icsd-659829-01-[Al2Li3]	-2.62901	-2.63057
icsd-659806-01-[GeTe(subcell)]	-2.62884	-2.63022
icsd-639037-01-[HgIn]	-2.62884	-2.63022
icsd-52294-01-[GeTe(supercell)]	-2.62883	-2.63022
icsd-103995-10-[Ga3Ti2]	-2.62801	-2.62875
icsd-629380-01-[Al3Os2]	-2.6272	-2.62624
icsd-161109-01-[CoSn]	-2.62414	-2.62733
icsd-610464-01-[PbClF/Cu2Sb]	-2.623	-2.62324
icsd-409859-01-[La2Sb]	-2.61967	-2.61985
icsd-639879-01-[In5In4]	-2.6179	-2.63028
icsd-618702-01-[ScTe]	-2.61766	-2.6172
icsd-611618-01-[TiAs]	-2.61764	-2.61721
icsd-105726-10-[Pd5Ti3]	-2.61412	-2.61584
icsd-659856-01-[LiPt]	-2.6131	-2.61409
icsd-644708-01-[WC]	-2.6131	-2.61409
icsd-655706-10-[Cu2Te(HT)]	-2.61072	-2.61274
icsd-618295-01-[MoC1-x]	-2.60933	-2.60913
icsd-168897-01-[LaI]	-2.6087	-2.60436
icsd-626692-01-[Nickeline-NiAs]	-2.60869	-2.60436
icsd-58607-01-[Au2Ti]	-2.5911	-2.59053
icsd-652553-01-[AlCr2-MoSi2]	-2.59067	-2.59048
icsd-59586-10-[Pd5Th3]	-2.59058	-2.59974
icsd-58471-10-[CuZr2]	-2.59045	-2.59017
icsd-260285-10-[UCl3]	-2.58964	-2.58908
icsd-104506-10-[Ni3Sn]	-2.58959	-2.58935
icsd-16504-10-[CrSi2]	-2.58449	-2.58245
icsd-155842-01-[Co5Fe11]	-2.57674	-2.57593
icsd-649037-10-[Ni3Ti]	-2.57604	-2.57383
icsd-420250-10-[LiPd2Tl]	-2.5684	-2.56874
icsd-105191-10-[Al3Ti]	-2.56839	-2.56872
icsd-416747-10-[Al3Zr]	-2.56532	-2.56319
icsd-640726-01-[CuSmP2]	-2.56532	-2.56319
icsd-643301-10-[Au3Cd]	-2.56531	-2.56319
icsd-189695-10-[CuHg2Ti]	-2.56269	-2.56227
icsd-188260-01-[Heusler-AlCu2Mn]	-2.56269	-2.56227
icsd-181127-01-[Auricupride-AuCu3]	-2.56142	-2.5597
icsd-648572-10-[CuInPt2]	-2.56142	-2.5597
icsd-99787-01-[Fe3Pt]	-2.56124	-2.55967
icsd-69199-10-[U3Si]	-2.56118	-2.56026
icsd-609153-10-[AlPt3]	-2.56113	-2.56033
icsd-161133-01-[Fe2Si(HT)]	-2.56046	-2.56156
icsd-105948-10-[InNi2]	-2.56046	-2.56156
icsd-239-01-[Cu3Se2]	-2.55858	-2.55804
icsd-107998-01-[MoNi4]	-2.55581	-2.55498
icsd-240119-01-[AlLi]	-2.55283	-2.55144
icsd-103775-01-[NaTl]	-2.55282	-2.55233
icsd-659829-10-[Al2Li3]	-2.54994	-2.56855
icsd-30446-10-[Fe2B]	-2.54844	-2.54847
icsd-181788-01-[NaCl]	-2.54782	-2.54716
icsd-42472-01-[CoO]	-2.5478	-2.54726
icsd-105521-01-[Al5W]	-2.54642	-2.5468
icsd-150584-01-[Fe13Ge3]	-2.54568	-2.54048
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.53923	-2.53914
icsd-69557-01-[CdI2(hP9)]	-2.53658	-2.53685
icsd-73839-01-[Ni3S2]	-2.52886	-2.53135
icsd-611176-10-[Fe2P]	-2.52878	-2.52767
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.52695	-2.52668
icsd-73839-10-[Ni3S2]	-2.50969	-2.50691
icsd-42773-01-[IrGe4]	-2.50747	-2.5131
icsd-639227-01-[Si2U3]	-2.50526	-2.50466
icsd-625334-01-[Laves(2H)-MgZn2]	-2.4968	-2.49819
icsd-185626-01-[Al3Ni2]	-2.49639	-2.49671
icsd-97006-01-[InMg2]	-2.49497	-2.49484
icsd-167735-01-[Ru2B3]	-2.49418	-2.49447
icsd-635642-10-[Hg5Mn2]	-2.49308	-2.46092
icsd-262070-01-[AlLi(hP8)]	-2.48491	-2.48483
icsd-106786-01-[Hg2Pt]	-2.48082	-2.48098
icsd-58745-10-[Fe6Ge6Mg]	-2.47153	-2.47002
icsd-655706-01-[Cu2Te(HT)]	-2.46754	-2.46757
icsd-246555-10-[Co2Nd]	-2.41892	-2.41969
icsd-648748-01-[Pd4Se]	-2.4128	-2.41202
icsd-169457-01-[ZrH2]	-2.40407	-2.4046
icsd-248490-01-[Pt2Si]	-2.40403	-2.40461
icsd-638227-01-[Fluorite-CaF2]	-2.40403	-2.40458
icsd-5258-10-[FeSi2]	-2.38838	-2.38726
icsd-635208-01-[CoGa3]	-2.29007	-2.27804
icsd-639148-01-[NiHg4]	-2.23071	-2.23046
icsd-108762-01-[Hg4Pt]	-2.23071	-2.23046
icsd-424636-01-[MnGa4]	-2.23071	-2.23046

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.825	7.251	7.251	7.251	90.0	90.0	90.0
DFT	24.439	7.313	7.313	7.313	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	36.2	36.2	0.0	0.0	0.0
36.2	46.4	36.2	0.0	0.0	0.0
36.2	36.2	46.4	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.524	5.605	5.605	5.707	90.0	90.0	131.08
DFT	22.271	5.049	5.049	6.052	90.0	90.0	120.0

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

1	2	3	4	5	6
86.6	49.2	41.9	0.0	0.0	-1.7
49.2	84.3	53.4	0.0	0.0	0.3
41.9	53.4	107.4	0.0	0.0	6.6
0.0	0.0	0.0	27.4	5.7	0.0
0.0	0.0	0.0	5.7	17.4	0.0
-1.7	0.3	6.6	0.0	0.0	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.825	3.625	3.625	3.625	90.0	90.0	90.0
DFT	24.994	3.521	3.521	4.657	90.0	90.0	120.0

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

1	2	3	4	5	6
46.4	36.2	36.2	0.0	0.0	0.0
36.2	46.4	36.2	0.0	0.0	0.0
36.2	36.2	46.4	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.201	7.516	7.516	3.576	90.0	90.0	90.0
DFT	20.021	6.924	6.924	4.176	90.0	90.0	90.0

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

1	2	3	4	5	6
99.2	54.4	73.5	0.0	0.0	11.8
54.4	99.2	73.5	0.0	0.0	-11.8
73.5	73.5	79.0	0.0	0.0	0.0
0.0	0.0	0.0	37.5	0.0	0.0
0.0	0.0	0.0	0.0	37.5	0.0
11.8	-11.8	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.519	4.805	4.805	9.881	90.0	90.0	90.0
DFT	28.248	4.811	4.811	9.764	90.0	90.0	90.0

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

1	2	3	4	5	6
38.4	42.0	32.4	0.0	0.0	0.0
42.0	38.4	32.4	0.0	0.0	0.0
32.4	32.4	47.2	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	9.2	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.825	3.625	3.625	3.625	90.0	90.0	90.0
DFT	24.432	3.656	3.656	3.656	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	36.2	36.2	0.0	0.0	0.0
36.2	46.4	36.2	0.0	0.0	0.0
36.2	36.2	46.4	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.931	4.375	4.375	4.375	90.0	90.0	90.0
DFT	20.671	4.357	4.357	4.357	90.0	90.0	90.0

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

1	2	3	4	5	6
55.3	49.4	49.4	0.0	0.0	0.0
49.4	55.3	49.4	0.0	0.0	0.0
49.4	49.4	55.3	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	18.2	0.0
0.0	0.0	0.0	0.0	0.0	18.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.627	4.26	4.26	7.48	90.0	90.0	90.0
DFT	22.621	4.298	4.298	7.346	90.0	90.0	90.0

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

1	2	3	4	5	6
38.1	38.4	34.6	0.0	0.0	0.0
38.4	38.1	34.6	0.0	0.0	0.0
34.6	34.6	69.4	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
0.0	0.0	0.0	0.0	0.0	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.462	4.79	4.79	19.845	90.0	90.0	90.0
DFT	28.277	4.832	4.832	19.381	90.0	90.0	90.0

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

1	2	3	4	5	6
36.9	40.5	32.5	0.0	0.0	0.0
40.5	36.9	32.5	0.0	0.0	0.0
32.5	32.5	39.9	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	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.903	5.84	5.84	5.84	90.0	90.0	90.0
DFT	24.908	5.841	5.841	5.841	90.0	90.0	90.0

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

1	2	3	4	5	6
39.4	39.8	39.8	0.0	0.0	0.0
39.8	39.4	39.8	0.0	0.0	0.0
39.8	39.8	39.4	0.0	0.0	0.0
0.0	0.0	0.0	-123084.2	0.0	0.0
0.0	0.0	0.0	0.0	-123084.1	0.0
0.0	0.0	0.0	0.0	0.0	-123084.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.722	7.845	7.845	4.179	90.0	90.0	90.0
DFT	24.725	8.205	8.205	3.673	90.0	90.0	90.0

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

1	2	3	4	5	6
28.7	68.7	33.5	0.0	0.0	0.0
68.7	28.7	33.5	0.0	0.0	0.0
33.5	33.5	46.4	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	20.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.764	6.271	6.271	4.878	90.0	90.0	120.0
DFT	20.653	6.234	6.234	4.909	90.0	90.0	120.0

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

1	2	3	4	5	6
62.4	53.9	49.9	0.0	0.0	0.0
53.9	62.4	49.9	0.0	0.0	0.0
49.9	49.9	89.0	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.118	3.749	15.017	8.67	90.0	90.0	90.0
DFT	27.149	4.374	13.921	8.025	90.0	90.0	90.0

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

1	2	3	4	5	6
43.4	39.0	39.0	0.0	0.0	0.0
39.0	51.3	33.4	0.0	0.0	0.0
39.0	33.4	51.3	0.0	0.0	0.0
0.0	0.0	0.0	8.9	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.932	4.642	4.642	7.777	90.0	90.0	90.0
DFT	27.722	4.542	4.542	8.063	90.0	90.0	90.0

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

1	2	3	4	5	6
49.0	39.5	33.0	0.0	0.0	0.0
39.5	49.0	33.0	0.0	0.0	0.0
33.0	33.0	66.5	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.984	7.444	7.444	4.831	90.0	90.0	120.0
DFT	28.296	6.825	6.825	5.612	90.0	90.0	120.0

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

1	2	3	4	5	6
26.3	21.4	30.4	0.0	0.0	0.0
21.4	26.3	30.4	0.0	0.0	0.0
30.4	30.4	53.1	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	13.1	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.187	6.837	6.837	11.141	90.0	90.0	120.0
DFT	28.215	6.846	6.846	11.121	90.0	90.0	120.0

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

1	2	3	4	5	6
49.4	39.5	26.1	0.0	0.0	0.1
39.5	49.4	26.1	0.0	0.0	0.0
26.1	26.1	41.9	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.1	0.0	0.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.157	7.923	7.923	3.229	90.0	90.0	100.34
DFT	22.127	8.417	8.417	3.246	90.0	90.0	120.0

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

1	2	3	4	5	6
86.9	55.7	46.6	0.0	0.0	-2.7
55.7	84.5	45.6	0.0	0.0	-3.7
46.6	45.6	79.3	0.0	0.0	-2.9
0.0	0.0	0.0	12.8	-3.1	0.0
0.0	0.0	0.0	-3.1	13.9	0.0
-2.7	-3.7	-2.9	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	28.53	8.94	8.94	3.57	90.0	90.0	90.0
DFT	29.027	7.922	7.922	4.625	90.0	90.0	90.0

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

1	2	3	4	5	6
53.9	32.3	39.4	0.0	0.0	7.7
32.3	46.3	36.5	0.0	0.0	-7.1
39.4	36.5	51.3	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
7.7	-7.1	0.0	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.125	5.755	5.755	9.255	90.0	90.0	120.0
DFT	22.104	5.782	5.782	9.162	90.0	90.0	120.0

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

1	2	3	4	5	6
95.2	55.0	42.4	0.0	0.0	0.0
55.0	95.2	42.4	0.0	0.0	0.0
42.4	42.4	65.7	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	20.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.602	5.789	5.789	8.561	90.0	90.0	120.0
DFT	27.207	5.789	5.789	8.437	90.0	90.0	120.0

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

1	2	3	4	5	6
44.9	35.6	31.8	0.0	0.0	0.0
35.6	44.9	31.8	0.0	0.0	0.0
31.8	31.8	64.0	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	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.349	7.683	7.683	7.683	90.0	90.0	90.0
DFT	28.396	7.688	7.688	7.688	90.0	90.0	90.0

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

1	2	3	4	5	6
44.2	55.4	55.4	0.0	0.0	0.0
55.4	44.2	55.4	0.0	0.0	0.0
55.4	55.4	44.2	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.898	5.272	5.272	6.705	90.0	90.0	120.0
DFT	27.142	5.324	5.324	6.634	90.0	90.0	120.0

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

1	2	3	4	5	6
52.4	42.8	44.2	0.0	0.0	0.0
42.8	52.4	44.2	0.0	0.0	0.0
44.2	44.2	74.9	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.173	4.83	4.83	4.83	90.0	90.0	90.0
DFT	28.252	4.835	4.835	4.835	90.0	90.0	90.0

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

1	2	3	4	5	6
40.2	35.8	35.8	0.0	0.0	0.0
35.8	40.2	35.8	0.0	0.0	0.0
35.8	35.8	40.2	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	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.829	3.446	3.446	9.656	90.0	90.0	120.0
DFT	24.901	3.478	3.478	9.51	90.0	90.0	120.0

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

1	2	3	4	5	6
55.2	53.2	62.0	0.0	0.0	0.0
53.2	55.2	62.0	0.0	0.0	0.0
62.0	62.0	86.6	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.617	4.374	4.374	8.62	90.0	90.0	90.0
DFT	20.702	4.554	4.554	7.987	90.0	90.0	90.0

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

1	2	3	4	5	6
66.5	47.7	55.9	0.0	0.0	0.0
47.7	66.5	55.9	0.0	0.0	0.0
55.9	55.9	62.0	0.0	0.0	0.0
0.0	0.0	0.0	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.0	0.0
0.0	0.0	0.0	0.0	0.0	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.609	7.866	7.866	4.301	90.0	90.0	90.0
DFT	26.254	8.319	8.319	3.793	90.0	90.0	90.0

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

1	2	3	4	5	6
46.9	20.4	23.9	0.0	0.0	0.0
20.4	46.9	23.9	0.0	0.0	0.0
23.9	23.9	39.7	0.0	0.0	0.0
0.0	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.616	11.139	6.659	6.275	90.0	90.0	134.61
DFT	31.084	7.394	7.394	7.879	90.0	90.0	120.0

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

1	2	3	4	5	6
50.7	34.2	42.7	0.0	0.0	-1.8
34.2	54.8	34.4	0.0	0.0	-0.2
42.7	34.4	63.8	0.0	0.0	-2.3
0.0	0.0	0.0	7.2	-1.7	0.0
0.0	0.0	0.0	-1.7	14.8	0.0
-1.8	-0.2	-2.3	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.125	5.396	5.396	7.895	90.0	90.0	120.0
DFT	21.984	5.358	5.358	7.957	90.0	90.0	120.0

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

1	2	3	4	5	6
85.7	61.9	48.1	0.0	0.0	0.0
61.9	85.7	48.1	0.0	0.0	0.0
48.1	48.1	78.5	0.0	0.0	0.0
0.0	0.0	0.0	-1.3	0.0	0.0
0.0	0.0	0.0	0.0	-1.3	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.153	7.383	7.383	7.383	90.0	90.0	90.0
DFT	24.898	7.358	7.358	7.358	90.0	90.0	90.0

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

1	2	3	4	5	6
25.6	54.3	54.3	0.0	0.0	0.0
54.3	25.6	54.3	0.0	0.0	0.0
54.3	54.3	25.6	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	-12.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.815	6.231	6.231	9.905	90.0	90.0	120.0
DFT	20.681	6.219	6.219	9.877	90.0	90.0	120.0

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

1	2	3	4	5	6
66.6	50.1	44.8	0.0	0.0	0.0
50.1	66.6	44.8	0.0	0.0	0.0
44.8	44.8	80.5	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.779	4.328	4.328	17.747	90.0	90.0	90.0
DFT	20.625	4.336	4.336	17.548	90.0	90.0	90.0

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

1	2	3	4	5	6
59.5	52.1	42.3	0.0	0.0	0.0
52.1	59.5	42.3	0.0	0.0	0.0
42.3	42.3	48.6	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.825	3.625	3.625	3.625	90.0	90.0	90.0
DFT	24.401	3.65	3.65	3.663	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	36.2	36.2	0.0	0.0	0.0
36.2	46.4	36.2	0.0	0.0	0.0
36.2	36.2	46.4	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.021	6.954	6.954	6.954	90.0	90.0	90.0
DFT	20.747	6.924	6.924	6.924	90.0	90.0	90.0

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

1	2	3	4	5	6
62.8	62.7	62.7	0.0	0.0	0.0
62.7	62.8	62.7	0.0	0.0	0.0
62.7	62.7	62.8	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