gtinv-436 (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]	-2.90844	-2.90883
icsd-105521-10-[Al5W]	-2.8367	-2.83732
icsd-648748-10-[Pd4Se]	-2.83302	-2.83506
icsd-30446-01-[Fe2B]	-2.82354	-2.82503
icsd-107998-10-[MoNi4]	-2.82238	-2.82213
icsd-42773-10-[IrGe4]	-2.79867	-2.80043
icsd-150584-10-[Fe13Ge3]	-2.7938	-2.79575
icsd-652553-10-[AlCr2-MoSi2]	-2.79034	-2.79035
icsd-58607-10-[Au2Ti]	-2.79034	-2.79035
icsd-58471-01-[CuZr2]	-2.79034	-2.79034
icsd-640726-10-[CuSmP2]	-2.78635	-2.78717
icsd-416747-01-[Al3Zr]	-2.78635	-2.78717
icsd-643301-01-[Au3Cd]	-2.78635	-2.78717
icsd-420250-01-[LiPd2Tl]	-2.78586	-2.78687
icsd-105191-01-[Al3Ti]	-2.78586	-2.78687
icsd-69199-01-[U3Si]	-2.78566	-2.78527
icsd-181127-10-[Auricupride-AuCu3]	-2.78566	-2.78516
icsd-99787-10-[Fe3Pt]	-2.78566	-2.78516
icsd-648572-01-[CuInPt2]	-2.78566	-2.78516
icsd-609153-01-[AlPt3]	-2.78566	-2.78526
icsd-649037-01-[Ni3Ti]	-2.78451	-2.78672
icsd-58745-01-[Fe6Ge6Mg]	-2.78283	-2.78237
icsd-104506-01-[Ni3Sn]	-2.77772	-2.77763
icsd-260285-01-[UCl3]	-2.77756	-2.77763
icsd-611176-01-[Fe2P]	-2.77639	-2.7759
icsd-105726-01-[Pd5Ti3]	-2.76519	-2.76573
icsd-155842-10-[Co5Fe11]	-2.74964	-2.75092
icsd-69557-10-[CdI2(hP9)]	-2.74896	-2.74794
icsd-629380-10-[Al3Os2]	-2.74811	-2.74782
icsd-5258-01-[FeSi2]	-2.74666	-2.74671
icsd-638227-10-[Fluorite-CaF2]	-2.74245	-2.74204
icsd-248490-10-[Pt2Si]	-2.74244	-2.74248
icsd-169457-10-[ZrH2]	-2.74241	-2.74249
icsd-635642-01-[Hg5Mn2]	-2.74091	-2.73985
icsd-629406-10-[Cu4Ti3]	-2.73943	-2.73921
icsd-188260-10-[Heusler-AlCu2Mn]	-2.73689	-2.73506
icsd-189695-01-[CuHg2Ti]	-2.73689	-2.73506
icsd-635208-10-[CoGa3]	-2.73198	-2.73015
icsd-105948-01-[InNi2]	-2.73086	-2.73114
icsd-161133-10-[Fe2Si(HT)]	-2.73086	-2.73114
icsd-610464-10-[PbClF/Cu2Sb]	-2.73053	-2.73058
icsd-639227-10-[Si2U3]	-2.72683	-2.72784
icsd-16504-01-[CrSi2]	-2.72485	-2.72526
icsd-409859-10-[La2Sb]	-2.72474	-2.72451
icsd-239-10-[Cu3Se2]	-2.72432	-2.72433
icsd-103995-01-[Ga3Ti2]	-2.72097	-2.7209
icsd-167735-10-[Ru2B3]	-2.71704	-2.71647
icsd-185626-10-[Al3Ni2]	-2.70461	-2.70431
icsd-59586-01-[Pd5Th3]	-2.69459	-2.69295
icsd-639879-10-[In5In4]	-2.68773	-2.68742
icsd-16606-01-[Nb3Te4]	-2.68057	-2.67861
icsd-650527-01-[CsCl]	-2.67057	-2.66946
icsd-106325-01-[BiIn]	-2.67054	-2.67043
icsd-59508-01-[AuCu]	-2.67054	-2.66945
icsd-633467-01-[FeSe(tP2)]	-2.67054	-2.66945
icsd-108707-01-[HgMn]	-2.67054	-2.66945
icsd-42428-01-[Fe3Pt]	-2.67053	-2.67071
icsd-102712-01-[CoU]	-2.66959	-2.67046
icsd-424636-10-[MnGa4]	-2.66895	-2.66918
icsd-639148-10-[NiHg4]	-2.66895	-2.66918
icsd-108762-10-[Hg4Pt]	-2.66895	-2.66918
icsd-246555-01-[Co2Nd]	-2.6651	-2.66514
icsd-106786-10-[Hg2Pt]	-2.66313	-2.66231
icsd-629406-01-[Cu4Ti3]	-2.6611	-2.66234
icsd-625334-10-[Laves(2H)-MgZn2]	-2.65232	-2.65197
icsd-635060-01-[Fersilicite-FeSi]	-2.64099	-2.64112
icsd-16606-10-[Nb3Te4]	-2.63946	-2.64066
icsd-100654-01-[BiSe]	-2.6368	-2.63546
icsd-55492-01-[BaPt]	-2.63606	-2.63466
icsd-659806-01-[GeTe(subcell)]	-2.63306	-2.63022
icsd-639037-01-[HgIn]	-2.63305	-2.63022
icsd-52294-01-[GeTe(supercell)]	-2.63305	-2.63022
icsd-611457-01-[NbAs]	-2.63304	-2.63378
icsd-105636-01-[PbU]	-2.63304	-2.63378
icsd-639879-01-[In5In4]	-2.63041	-2.63028
icsd-659829-01-[Al2Li3]	-2.63005	-2.63057
icsd-103995-10-[Ga3Ti2]	-2.62863	-2.62875
icsd-161109-01-[CoSn]	-2.62797	-2.62733
icsd-629380-01-[Al3Os2]	-2.62656	-2.62624
icsd-610464-01-[PbClF/Cu2Sb]	-2.62345	-2.62324
icsd-409859-01-[La2Sb]	-2.62003	-2.61985
icsd-618702-01-[ScTe]	-2.61895	-2.6172
icsd-611618-01-[TiAs]	-2.61895	-2.61721
icsd-105726-10-[Pd5Ti3]	-2.61503	-2.61584
icsd-644708-01-[WC]	-2.61401	-2.61409
icsd-659856-01-[LiPt]	-2.61401	-2.61409
icsd-655706-10-[Cu2Te(HT)]	-2.61126	-2.61274
icsd-618295-01-[MoC1-x]	-2.60879	-2.60913
icsd-626692-01-[Nickeline-NiAs]	-2.6049	-2.60436
icsd-168897-01-[LaI]	-2.6049	-2.60436
icsd-59586-10-[Pd5Th3]	-2.59942	-2.59974
icsd-58471-10-[CuZr2]	-2.59052	-2.59017
icsd-652553-01-[AlCr2-MoSi2]	-2.59051	-2.59048
icsd-58607-01-[Au2Ti]	-2.59051	-2.59053
icsd-260285-10-[UCl3]	-2.58902	-2.58908
icsd-104506-10-[Ni3Sn]	-2.589	-2.58935
icsd-16504-10-[CrSi2]	-2.58231	-2.58245
icsd-155842-01-[Co5Fe11]	-2.5756	-2.57593
icsd-649037-10-[Ni3Ti]	-2.57425	-2.57383
icsd-659829-10-[Al2Li3]	-2.56936	-2.56855
icsd-420250-10-[LiPd2Tl]	-2.56918	-2.56874
icsd-105191-10-[Al3Ti]	-2.56918	-2.56872
icsd-416747-10-[Al3Zr]	-2.56335	-2.56319
icsd-640726-01-[CuSmP2]	-2.56335	-2.56319
icsd-643301-10-[Au3Cd]	-2.56334	-2.56319
icsd-189695-10-[CuHg2Ti]	-2.56222	-2.56227
icsd-188260-01-[Heusler-AlCu2Mn]	-2.56222	-2.56227
icsd-161133-01-[Fe2Si(HT)]	-2.56166	-2.56156
icsd-105948-10-[InNi2]	-2.56166	-2.56156
icsd-181127-01-[Auricupride-AuCu3]	-2.55981	-2.5597
icsd-648572-10-[CuInPt2]	-2.55981	-2.5597
icsd-99787-01-[Fe3Pt]	-2.55977	-2.55967
icsd-609153-10-[AlPt3]	-2.55975	-2.56033
icsd-69199-10-[U3Si]	-2.55967	-2.56026
icsd-239-01-[Cu3Se2]	-2.55862	-2.55804
icsd-107998-01-[MoNi4]	-2.55411	-2.55498
icsd-240119-01-[AlLi]	-2.55236	-2.55144
icsd-103775-01-[NaTl]	-2.55235	-2.55233
icsd-30446-10-[Fe2B]	-2.54769	-2.54847
icsd-181788-01-[NaCl]	-2.54764	-2.54716
icsd-42472-01-[CoO]	-2.54764	-2.54726
icsd-105521-01-[Al5W]	-2.547	-2.5468
icsd-150584-01-[Fe13Ge3]	-2.5403	-2.54048
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.53942	-2.53914
icsd-69557-01-[CdI2(hP9)]	-2.53777	-2.53685
icsd-73839-01-[Ni3S2]	-2.53112	-2.53135
icsd-611176-10-[Fe2P]	-2.5283	-2.52767
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.52674	-2.52668
icsd-42773-01-[IrGe4]	-2.51229	-2.5131
icsd-73839-10-[Ni3S2]	-2.50744	-2.50691
icsd-639227-01-[Si2U3]	-2.50479	-2.50466
icsd-625334-01-[Laves(2H)-MgZn2]	-2.49923	-2.49819
icsd-185626-01-[Al3Ni2]	-2.49688	-2.49671
icsd-97006-01-[InMg2]	-2.49468	-2.49484
icsd-167735-01-[Ru2B3]	-2.4946	-2.49447
icsd-262070-01-[AlLi(hP8)]	-2.48491	-2.48483
icsd-106786-01-[Hg2Pt]	-2.48045	-2.48098
icsd-58745-10-[Fe6Ge6Mg]	-2.46948	-2.47002
icsd-655706-01-[Cu2Te(HT)]	-2.46686	-2.46757
icsd-635642-10-[Hg5Mn2]	-2.46163	-2.46092
icsd-246555-10-[Co2Nd]	-2.41869	-2.41969
icsd-648748-01-[Pd4Se]	-2.41212	-2.41202
icsd-169457-01-[ZrH2]	-2.4046	-2.4046
icsd-638227-01-[Fluorite-CaF2]	-2.40458	-2.40458
icsd-248490-01-[Pt2Si]	-2.40458	-2.40461
icsd-5258-10-[FeSi2]	-2.38737	-2.38726
icsd-635208-01-[CoGa3]	-2.27882	-2.27804
icsd-639148-01-[NiHg4]	-2.23079	-2.23046
icsd-108762-01-[Hg4Pt]	-2.23079	-2.23046
icsd-424636-01-[MnGa4]	-2.23079	-2.23046

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.457	7.314	7.314	7.314	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
60.3	54.6	54.6	0.0	0.0	0.0
54.6	60.3	54.6	0.0	0.0	0.0
54.6	54.6	60.3	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.637	5.582	4.713	5.695	90.0	90.0	114.97
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
70.8	47.5	48.9	0.0	0.0	1.4
47.5	75.5	54.4	0.0	0.0	-4.2
48.9	54.4	108.1	0.0	0.0	-3.3
0.0	0.0	0.0	24.7	-6.1	0.0
0.0	0.0	0.0	-6.1	14.4	0.0
1.4	-4.2	-3.3	0.0	0.0	13.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.146	3.551	3.551	4.606	90.0	90.0	120.0
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
47.7	40.6	49.6	0.0	0.0	0.0
40.6	47.7	49.6	0.0	0.0	0.0
49.6	49.6	67.0	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	10.2	0.0
0.0	0.0	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.544	7.991	7.991	3.217	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
96.6	56.3	70.2	0.0	0.0	8.8
56.3	96.6	70.2	0.0	0.0	-8.8
70.2	70.2	97.1	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.6	0.0
8.8	-8.8	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.375	4.818	4.818	9.777	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
40.2	45.9	36.7	0.0	0.0	0.0
45.9	40.2	36.7	0.0	0.0	0.0
36.7	36.7	46.9	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
0.0	0.0	0.0	0.0	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.457	3.657	3.657	3.657	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
60.3	54.6	54.6	0.0	0.0	0.0
54.6	60.3	54.6	0.0	0.0	0.0
54.6	54.6	60.3	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.682	4.357	4.357	4.357	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
76.0	59.7	59.7	0.0	0.0	0.0
59.7	76.0	59.7	0.0	0.0	0.0
59.7	59.7	76.0	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
0.0	0.0	0.0	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.683	4.288	4.288	7.401	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
59.7	62.9	51.1	0.0	0.0	0.0
62.9	59.7	51.1	0.0	0.0	0.0
51.1	51.1	68.4	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	8.9	0.0
0.0	0.0	0.0	0.0	0.0	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.263	4.827	4.827	19.409	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
44.3	41.0	34.9	0.0	0.0	0.0
41.0	44.3	34.9	0.0	0.0	0.0
34.9	34.9	43.4	0.0	0.0	0.0
0.0	0.0	0.0	12.1	0.0	0.0
0.0	0.0	0.0	0.0	12.1	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.88	5.839	5.839	5.839	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
53.0	51.2	51.2	0.0	0.0	0.0
51.2	53.0	51.2	0.0	0.0	0.0
51.2	51.2	53.0	0.0	0.0	0.0
0.0	0.0	0.0	-44.9	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	-44.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.796	8.178	8.178	3.708	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
-32.4	154.5	48.1	0.0	0.0	0.0
154.5	-32.4	48.1	0.0	0.0	0.0
48.1	48.1	52.9	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	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.711	6.241	6.241	4.911	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
72.6	57.7	53.0	0.0	0.0	0.0
57.7	72.6	53.0	0.0	0.0	0.0
53.0	53.0	96.9	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	19.9	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.219	4.431	13.839	7.99	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
63.1	46.8	46.8	0.0	0.0	0.0
46.8	65.6	39.2	0.0	0.0	0.0
46.8	39.2	65.6	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	20.6	0.0
0.0	0.0	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.798	4.591	4.591	7.912	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
48.9	42.6	43.6	0.0	0.0	0.0
42.6	48.9	43.6	0.0	0.0	0.0
43.6	43.6	73.4	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	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.471	7.584	7.584	4.733	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
42.7	27.6	33.6	0.0	0.0	0.0
27.6	42.7	33.6	0.0	0.0	0.0
33.6	33.6	54.5	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	14.9	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.143	6.851	6.851	11.077	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
57.9	43.9	39.7	0.0	0.0	0.0
43.9	57.9	39.7	0.0	0.0	0.0
39.7	39.7	65.7	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.239	8.045	8.006	3.277	78.19	78.25	79.69
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
82.9	53.8	52.5	-0.2	-1.1	-1.5
53.8	79.6	51.4	-0.8	-0.8	-0.2
52.5	51.4	71.7	-0.4	-0.9	0.3
-0.2	-0.8	-0.4	11.8	-0.8	0.6
-1.1	-0.8	-0.9	-0.8	11.9	-0.3
-1.5	-0.2	0.3	0.6	-0.3	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.971	9.136	9.136	3.471	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
54.0	38.1	41.7	0.0	0.0	9.2
38.1	59.8	43.8	0.0	0.0	-9.7
41.7	43.8	67.3	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	10.3	0.0
9.2	-9.7	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.161	5.778	5.778	9.198	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
83.6	50.0	42.9	0.0	0.0	0.0
50.0	83.6	42.9	0.0	0.0	0.0
42.9	42.9	90.9	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	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.232	5.804	5.804	8.4	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
50.9	46.7	39.8	0.0	0.0	0.0
46.7	50.9	39.8	0.0	0.0	0.0
39.8	39.8	73.0	0.0	0.0	0.0
0.0	0.0	0.0	-0.4	0.0	0.0
0.0	0.0	0.0	0.0	-0.4	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.473	7.695	7.695	7.695	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
31.4	47.5	47.5	0.0	0.0	0.0
47.5	31.4	47.5	0.0	0.0	0.0
47.5	47.5	31.4	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	-6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.126	5.342	5.342	6.586	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
59.2	57.9	40.2	0.0	0.0	0.0
57.9	59.2	40.2	0.0	0.0	0.0
40.2	40.2	66.9	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.331	4.839	4.839	4.839	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
47.2	38.4	38.4	0.0	0.0	0.0
38.4	47.2	38.4	0.0	0.0	0.0
38.4	38.4	47.2	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	14.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.047	3.504	3.504	9.424	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
46.8	44.0	44.8	0.0	0.0	0.0
44.0	46.8	44.8	0.0	0.0	0.0
44.8	44.8	66.5	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	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.732	4.535	4.535	8.065	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
87.8	52.1	69.1	0.0	0.0	0.0
52.1	87.8	69.1	0.0	0.0	0.0
69.1	69.1	73.9	0.0	0.0	0.0
0.0	0.0	0.0	24.4	0.0	0.0
0.0	0.0	0.0	0.0	24.4	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.263	7.851	7.851	4.261	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
61.2	38.5	46.2	0.0	0.0	0.0
38.5	61.2	46.2	0.0	0.0	0.0
46.2	46.2	51.1	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	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.309	5.882	9.209	7.011	90.0	90.0	120.37
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
50.4	38.1	32.8	0.0	0.0	0.1
38.1	67.1	42.9	0.0	0.0	-0.4
32.8	42.9	64.0	0.0	0.0	-6.0
0.0	0.0	0.0	13.3	-3.9	0.0
0.0	0.0	0.0	-3.9	6.8	0.0
0.1	-0.4	-6.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.039	5.344	5.344	8.02	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
78.0	59.5	54.3	0.0	0.0	0.0
59.5	78.0	54.3	0.0	0.0	0.0
54.3	54.3	86.5	0.0	0.0	0.0
0.0	0.0	0.0	-5.5	0.0	0.0
0.0	0.0	0.0	0.0	-5.5	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.971	7.365	7.365	7.365	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
40.5	59.7	59.7	0.0	0.0	0.0
59.7	40.5	59.7	0.0	0.0	0.0
59.7	59.7	40.5	0.0	0.0	0.0
0.0	0.0	0.0	-4.7	0.0	0.0
0.0	0.0	0.0	0.0	-4.7	0.0
0.0	0.0	0.0	0.0	0.0	-4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.758	6.239	6.239	9.853	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
75.8	56.1	55.3	0.0	0.0	0.0
56.1	75.8	55.3	0.0	0.0	0.0
55.3	55.3	91.5	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.68	4.379	4.379	17.253	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
74.3	59.2	63.4	0.0	0.0	0.0
59.2	74.3	63.4	0.0	0.0	0.0
63.4	63.4	84.7	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	18.7	0.0
0.0	0.0	0.0	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.457	3.657	3.657	3.657	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
60.3	54.6	54.6	0.0	0.0	0.0
54.6	60.3	54.6	0.0	0.0	0.0
54.6	54.6	60.3	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.803	6.93	6.93	6.93	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
59.7	67.3	67.3	0.0	0.0	0.0
67.3	59.7	67.3	0.0	0.0	0.0
67.3	67.3	59.7	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	28.5