pair-51 (K-Pb-2022-07-25)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
0.25	-0.0925	icsd-635208-01-[CoGa3]
0.4	-0.1431	icsd-185626-01-[Al3Ni2]
0.6667	-0.1726	icsd-625334-01-[Laves(2H)-MgZn2]
0.8	-0.116	icsd-107998-10-[MoNi4]
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-58745-01-[Fe6Ge6Mg]	-2.80446	-2.81598
icsd-97006-10-[InMg2]	-2.74709	-2.74783
icsd-105521-10-[Al5W]	-2.65871	-2.65877
icsd-107998-10-[MoNi4]	-2.62835	-2.63131
icsd-150584-10-[Fe13Ge3]	-2.62443	-2.61938
icsd-167735-10-[Ru2B3]	-2.54391	-2.54322
icsd-260285-01-[UCl3]	-2.54041	-2.54076
icsd-104506-01-[Ni3Sn]	-2.54025	-2.54067
icsd-42773-10-[IrGe4]	-2.52656	-2.5319
icsd-649037-01-[Ni3Ti]	-2.51406	-2.52606
icsd-420250-01-[LiPd2Tl]	-2.49941	-2.5004
icsd-105191-01-[Al3Ti]	-2.49941	-2.5004
icsd-640726-10-[CuSmP2]	-2.4988	-2.50218
icsd-416747-01-[Al3Zr]	-2.4988	-2.50218
icsd-643301-01-[Au3Cd]	-2.4988	-2.50218
icsd-69199-01-[U3Si]	-2.49629	-2.49603
icsd-609153-01-[AlPt3]	-2.49629	-2.49603
icsd-648572-01-[CuInPt2]	-2.49629	-2.4958
icsd-99787-10-[Fe3Pt]	-2.49629	-2.4958
icsd-181127-10-[Auricupride-AuCu3]	-2.49629	-2.4958
icsd-648748-10-[Pd4Se]	-2.46837	-2.47108
icsd-189695-01-[CuHg2Ti]	-2.46388	-2.46433
icsd-188260-10-[Heusler-AlCu2Mn]	-2.46388	-2.46433
icsd-625334-01-[Laves(2H)-MgZn2]	-2.45227	-2.4524
icsd-246555-10-[Co2Nd]	-2.4429	-2.44176
icsd-610464-10-[PbClF/Cu2Sb]	-2.42772	-2.42868
icsd-58607-10-[Au2Ti]	-2.3876	-2.3878
icsd-58471-01-[CuZr2]	-2.3876	-2.38779
icsd-652553-10-[AlCr2-MoSi2]	-2.3876	-2.3878
icsd-155842-10-[Co5Fe11]	-2.36328	-2.37073
icsd-409859-10-[La2Sb]	-2.34273	-2.34421
icsd-611176-01-[Fe2P]	-2.32165	-2.33023
icsd-635642-01-[Hg5Mn2]	-2.31484	-2.32209
icsd-59586-01-[Pd5Th3]	-2.29442	-2.29256
icsd-105726-01-[Pd5Ti3]	-2.27314	-2.2744
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.27276	-2.27201
icsd-239-10-[Cu3Se2]	-2.26876	-2.26914
icsd-16504-01-[CrSi2]	-2.26251	-2.26452
icsd-69557-10-[CdI2(hP9)]	-2.24949	-2.2509
icsd-106786-10-[Hg2Pt]	-2.24272	-2.24473
icsd-655706-10-[Cu2Te(HT)]	-2.23924	-2.23826
icsd-5258-01-[FeSi2]	-2.23862	-2.23943
icsd-105948-01-[InNi2]	-2.22754	-2.2276
icsd-161133-10-[Fe2Si(HT)]	-2.22754	-2.2276
icsd-629380-10-[Al3Os2]	-2.20885	-2.20824
icsd-659829-01-[Al2Li3]	-2.20343	-2.17874
icsd-103995-01-[Ga3Ti2]	-2.18099	-2.18095
icsd-629406-10-[Cu4Ti3]	-2.16637	-2.15782
icsd-635208-10-[CoGa3]	-2.1493	-2.15368
icsd-639879-10-[In5In4]	-2.12163	-2.1226
icsd-16606-01-[Nb3Te4]	-2.11492	-2.11052
icsd-30446-01-[Fe2B]	-2.10586	-2.10573
icsd-73839-10-[Ni3S2]	-2.10241	-2.10569
icsd-262070-01-[AlLi(hP8)]	-2.0429	-2.04319
icsd-105636-01-[PbU]	-2.0358	-2.03584
icsd-611457-01-[NbAs]	-2.0358	-2.03584
icsd-240119-01-[AlLi]	-2.03567	-2.03598
icsd-103775-01-[NaTl]	-2.03567	-2.03583
icsd-424636-10-[MnGa4]	-2.03339	-2.03374
icsd-108762-10-[Hg4Pt]	-2.03339	-2.03374
icsd-639148-10-[NiHg4]	-2.03339	-2.03374
icsd-102712-01-[CoU]	-2.02921	-2.03332
icsd-55492-01-[BaPt]	-1.98121	-1.98122
icsd-618295-01-[MoC1-x]	-1.97687	-1.97611
icsd-639227-10-[Si2U3]	-1.95657	-1.95755
icsd-42428-01-[Fe3Pt]	-1.94707	-1.94666
icsd-106325-01-[BiIn]	-1.947	-1.94635
icsd-108707-01-[HgMn]	-1.94696	-1.94664
icsd-59508-01-[AuCu]	-1.94696	-1.94664
icsd-633467-01-[FeSe(tP2)]	-1.94696	-1.94664
icsd-639879-01-[In5In4]	-1.90403	-1.90358
icsd-169457-10-[ZrH2]	-1.89612	-1.89582
icsd-248490-10-[Pt2Si]	-1.89607	-1.89586
icsd-638227-10-[Fluorite-CaF2]	-1.89605	-1.89551
icsd-650527-01-[CsCl]	-1.89358	-1.89364
icsd-100654-01-[BiSe]	-1.88286	-1.88373
icsd-52294-01-[GeTe(supercell)]	-1.87872	-1.87682
icsd-659806-01-[GeTe(subcell)]	-1.87872	-1.87682
icsd-639037-01-[HgIn]	-1.87872	-1.87682
icsd-185626-10-[Al3Ni2]	-1.8781	-1.87907
icsd-611618-01-[TiAs]	-1.87754	-1.87622
icsd-618702-01-[ScTe]	-1.87754	-1.87622
icsd-168897-01-[LaI]	-1.87718	-1.87568
icsd-626692-01-[Nickeline-NiAs]	-1.87718	-1.87568
icsd-644708-01-[WC]	-1.87399	-1.87399
icsd-659856-01-[LiPt]	-1.87399	-1.87399
icsd-16606-10-[Nb3Te4]	-1.85009	-1.85159
icsd-635060-01-[Fersilicite-FeSi]	-1.84786	-1.84714
icsd-629406-01-[Cu4Ti3]	-1.82322	-1.81758
icsd-659829-10-[Al2Li3]	-1.79703	-1.79378
icsd-639227-01-[Si2U3]	-1.78297	-1.78432
icsd-103995-10-[Ga3Ti2]	-1.76286	-1.76381
icsd-185626-01-[Al3Ni2]	-1.75866	-1.76368
icsd-239-01-[Cu3Se2]	-1.75114	-1.75101
icsd-629380-01-[Al3Os2]	-1.7462	-1.74595
icsd-59586-10-[Pd5Th3]	-1.69679	-1.69622
icsd-105726-10-[Pd5Ti3]	-1.69327	-1.69284
icsd-30446-10-[Fe2B]	-1.63429	-1.63598
icsd-611176-10-[Fe2P]	-1.59774	-1.59473
icsd-73839-01-[Ni3S2]	-1.59748	-1.59877
icsd-652553-01-[AlCr2-MoSi2]	-1.59494	-1.5948
icsd-58607-01-[Au2Ti]	-1.59472	-1.59486
icsd-58471-10-[CuZr2]	-1.59469	-1.59484
icsd-5258-10-[FeSi2]	-1.57741	-1.57718
icsd-106786-01-[Hg2Pt]	-1.57596	-1.57781
icsd-16504-10-[CrSi2]	-1.56862	-1.56431
icsd-161133-01-[Fe2Si(HT)]	-1.54465	-1.54524
icsd-105948-10-[InNi2]	-1.54465	-1.54524
icsd-181788-01-[NaCl]	-1.52333	-1.52472
icsd-42472-01-[CoO]	-1.52333	-1.52473
icsd-655706-01-[Cu2Te(HT)]	-1.50491	-1.50495
icsd-155842-01-[Co5Fe11]	-1.50399	-1.51803
icsd-409859-01-[La2Sb]	-1.50355	-1.50413
icsd-610464-01-[PbClF/Cu2Sb]	-1.50198	-1.50949
icsd-635642-10-[Hg5Mn2]	-1.49952	-1.49302
icsd-69557-01-[CdI2(hP9)]	-1.48521	-1.48388
icsd-635208-01-[CoGa3]	-1.48243	-1.46413
icsd-161109-01-[CoSn]	-1.47524	-1.47779
icsd-638227-01-[Fluorite-CaF2]	-1.43615	-1.43803
icsd-248490-01-[Pt2Si]	-1.43612	-1.43803
icsd-169457-01-[ZrH2]	-1.43609	-1.43802
icsd-189695-10-[CuHg2Ti]	-1.43585	-1.42358
icsd-188260-01-[Heusler-AlCu2Mn]	-1.43584	-1.42358
icsd-105191-10-[Al3Ti]	-1.43087	-1.43117
icsd-420250-10-[LiPd2Tl]	-1.43086	-1.43117
icsd-104506-10-[Ni3Sn]	-1.40933	-1.40703
icsd-260285-10-[UCl3]	-1.40932	-1.40703
icsd-416747-10-[Al3Zr]	-1.40383	-1.40469
icsd-640726-01-[CuSmP2]	-1.40382	-1.40469
icsd-643301-10-[Au3Cd]	-1.40333	-1.40473
icsd-649037-10-[Ni3Ti]	-1.39988	-1.39564
icsd-609153-10-[AlPt3]	-1.37564	-1.37818
icsd-648572-10-[CuInPt2]	-1.37564	-1.37814
icsd-181127-01-[Auricupride-AuCu3]	-1.37564	-1.37815
icsd-99787-01-[Fe3Pt]	-1.37564	-1.37815
icsd-69199-10-[U3Si]	-1.3754	-1.37801
icsd-625334-10-[Laves(2H)-MgZn2]	-1.37241	-1.37263
icsd-246555-01-[Co2Nd]	-1.36231	-1.36226
icsd-648748-01-[Pd4Se]	-1.33949	-1.3533
icsd-107998-01-[MoNi4]	-1.32128	-1.32652
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.32066	-1.32136
icsd-424636-01-[MnGa4]	-1.31311	-1.31168
icsd-108762-01-[Hg4Pt]	-1.31311	-1.31168
icsd-639148-01-[NiHg4]	-1.31311	-1.31168
icsd-150584-01-[Fe13Ge3]	-1.28808	-1.27805
icsd-42773-01-[IrGe4]	-1.27169	-1.32369
icsd-167735-01-[Ru2B3]	-1.23373	-1.23518
icsd-105521-01-[Al5W]	-1.21066	-1.21124
icsd-97006-01-[InMg2]	-1.11807	-1.11666
icsd-58745-10-[Fe6Ge6Mg]	-0.90487	-0.90118

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.456	8.431	8.431	8.431	90.0	90.0	90.0
DFT	37.251	8.416	8.416	8.416	90.0	90.0	90.0

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

1	2	3	4	5	6
22.0	4.5	4.5	0.0	0.0	0.0
4.5	22.0	4.5	0.0	0.0	0.0
4.5	4.5	22.0	0.0	0.0	0.0
0.0	0.0	0.0	5.4	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.504	5.441	5.441	6.671	90.0	90.0	120.0
DFT	45.154	6.401	6.401	7.635	90.0	90.0	120.0

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

1	2	3	4	5	6
453.4	195.0	95.9	0.0	0.0	0.0
195.0	453.4	95.9	0.0	0.0	0.0
95.9	95.9	348.2	0.0	0.0	0.0
0.0	0.0	0.0	94.7	0.0	0.0
0.0	0.0	0.0	0.0	94.7	0.0
0.0	0.0	0.0	0.0	0.0	129.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.502	3.779	3.779	6.226	90.0	90.0	120.0
DFT	37.936	3.776	3.776	6.144	90.0	90.0	120.0

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

1	2	3	4	5	6
23.7	19.7	14.5	0.0	0.0	0.0
19.7	23.7	14.5	0.0	0.0	0.0
14.5	14.5	36.3	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.349	8.807	8.807	6.363	90.0	90.0	90.0
DFT	50.139	8.938	8.938	6.276	90.0	90.0	90.0

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

1	2	3	4	5	6
14.3	1.8	-1.2	0.0	0.0	-2.6
1.8	14.3	-1.2	0.0	0.0	2.6
-1.2	-1.2	8.8	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
-2.6	2.6	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.23	5.18	5.18	9.909	90.0	90.0	90.0
DFT	33.237	5.101	5.101	10.22	90.0	90.0	90.0

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

1	2	3	4	5	6
38.9	22.0	35.0	0.0	0.0	0.0
22.0	38.9	35.0	0.0	0.0	0.0
35.0	35.0	59.1	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.638	4.259	4.259	4.259	90.0	90.0	90.0
DFT	38.022	4.237	4.237	4.237	90.0	90.0	90.0

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

1	2	3	4	5	6
5.4	18.9	18.9	0.0	0.0	0.0
18.9	5.4	18.9	0.0	0.0	0.0
18.9	18.9	5.4	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.057	4.902	4.902	10.501	90.0	90.0	90.0
DFT	47.912	5.182	5.182	10.704	90.0	90.0	90.0

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

1	2	3	4	5	6
25.7	22.8	14.1	0.0	0.0	0.0
22.8	25.7	14.1	0.0	0.0	0.0
14.1	14.1	19.4	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	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.776	5.082	5.082	20.301	90.0	90.0	90.0
DFT	33.197	5.115	5.115	20.303	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	32.7	35.8	0.0	0.0	0.0
32.7	51.1	35.8	0.0	0.0	0.0
35.8	35.8	56.5	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	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	40.186	6.85	6.85	6.85	90.0	90.0	90.0
DFT	39.804	6.829	6.829	6.829	90.0	90.0	90.0

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

1	2	3	4	5	6
-230238.8	176579.7	143452.6	0.0	0.0	0.0
176579.7	-252386.1	93120.4	0.0	0.0	0.0
143452.6	93120.4	-230238.8	0.0	0.0	0.0
0.0	0.0	0.0	-54422.1	-16709.8	0.0
0.0	0.0	0.0	-16709.8	-54422.3	-31945.1
0.0	0.0	0.0	0.0	-31945.1	-54422.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.625	9.075	9.075	5.298	90.0	90.0	90.0
DFT	43.931	10.193	10.193	4.228	90.0	90.0	90.0

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

1	2	3	4	5	6
13.4	2.3	0.9	0.0	0.0	0.0
2.3	13.4	0.9	0.0	0.0	0.0
0.9	0.9	18.5	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	60.384	9.113	9.113	6.716	90.0	90.0	120.0
DFT	48.751	8.256	8.256	6.607	90.0	90.0	120.0

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

1	2	3	4	5	6
14.9	6.9	7.2	0.0	0.0	0.0
6.9	14.9	7.2	0.0	0.0	0.0
7.2	7.2	23.5	0.0	0.0	0.0
0.0	0.0	0.0	8.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.091	3.553	18.602	9.828	90.0	90.0	90.0
DFT	38.242	3.932	18.73	9.348	90.0	90.0	90.0

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

1	2	3	4	5	6
27.2	21.5	10.3	0.0	0.0	0.0
21.5	52.9	26.8	0.0	0.0	0.0
10.3	26.8	39.7	0.0	0.0	0.0
0.0	0.0	0.0	86887.7	0.0	0.0
0.0	0.0	0.0	0.0	-96.8	0.0
0.0	0.0	0.0	0.0	0.0	-50.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.07	5.253	5.253	8.93	90.0	90.0	90.0
DFT	40.08	5.343	5.343	8.425	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	7.2	3.2	0.0	0.0	0.0
7.2	30.1	3.2	0.0	0.0	0.0
3.2	3.2	21.7	0.0	0.0	0.0
0.0	0.0	0.0	-3.2	0.0	0.0
0.0	0.0	0.0	0.0	-3.2	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.749	8.398	7.056	5.467	90.0	90.0	114.84
DFT	35.653	7.527	7.527	5.813	90.0	90.0	120.0

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

1	2	3	4	5	6
20.9	17.6	16.8	0.0	0.0	-2.4
17.6	32.8	18.6	0.0	0.0	-4.6
16.8	18.6	20.2	0.0	0.0	-1.0
0.0	0.0	0.0	4.6	3.1	0.0
0.0	0.0	0.0	3.1	9.9	0.0
-2.4	-4.6	-1.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.979	7.356	7.356	11.602	90.0	90.0	120.0
DFT	34.19	7.389	7.389	11.57	90.0	90.0	120.0

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

1	2	3	4	5	6
35.4	25.5	21.5	0.0	0.0	0.0
25.5	35.4	21.5	0.0	0.0	0.0
21.5	21.5	47.3	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	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	45.676	10.983	10.983	3.935	90.0	90.0	120.0
DFT	43.245	10.878	10.878	3.798	90.0	90.0	120.0

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

1	2	3	4	5	6
26.4	12.0	9.9	0.0	0.0	0.0
12.0	26.4	9.8	0.0	0.0	0.0
9.9	9.8	7.3	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	2.3	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.137	9.472	9.472	3.805	90.0	90.0	90.0
DFT	35.705	8.98	8.98	4.428	90.0	90.0	90.0

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

1	2	3	4	5	6
64.7	27.4	37.4	0.0	0.0	4.4
27.4	64.7	37.4	0.0	0.0	-4.4
37.4	37.4	51.0	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
4.4	-4.4	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.001	10.676	10.674	10.29	69.53	110.49	144.32
DFT	44.602	7.189	7.189	11.959	90.0	90.0	120.0

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

1	2	3	4	5	6
21.0	6.6	10.4	-0.2	1.5	-2.0
6.6	15.3	7.2	-0.5	0.6	-0.2
10.4	7.2	15.9	0.1	-0.4	-1.1
-0.2	-0.5	0.1	2.8	-1.5	0.5
1.5	0.6	-0.4	-1.5	7.1	-0.6
-2.0	-0.2	-1.1	0.5	-0.6	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.118	7.547	5.175	10.559	104.18	99.61	110.05
DFT	35.64	6.207	6.207	9.613	90.0	90.0	120.0

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

1	2	3	4	5	6
46.1	21.4	23.4	0.3	-4.5	-2.2
21.4	48.7	20.4	-2.8	-2.5	-0.1
23.4	20.4	52.2	0.9	2.3	1.7
0.3	-2.8	0.9	9.9	0.7	-2.0
-4.5	-2.5	2.3	0.7	11.7	2.4
-2.2	-0.1	1.7	-2.0	2.4	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.474	8.121	8.121	8.121	90.0	90.0	90.0
DFT	33.642	8.135	8.135	8.135	90.0	90.0	90.0

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

1	2	3	4	5	6
35.5	44.5	44.5	0.0	0.0	0.0
44.5	35.5	44.5	0.0	0.0	0.0
44.5	44.5	35.5	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.969	6.94	5.065	6.961	90.0	90.0	111.41
DFT	34.541	5.822	5.822	7.061	90.0	90.0	120.0

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

1	2	3	4	5	6
46.3	22.5	19.8	0.0	0.0	0.8
22.5	30.4	20.3	0.0	0.0	6.6
19.8	20.3	42.5	0.0	0.0	-0.2
0.0	0.0	0.0	14.0	-2.8	0.0
0.0	0.0	0.0	-2.8	7.9	0.0
0.8	6.6	-0.2	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.933	5.088	5.088	5.088	90.0	90.0	90.0
DFT	33.095	5.097	5.097	5.097	90.0	90.0	90.0

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

1	2	3	4	5	6
57.7	38.4	38.4	0.0	0.0	0.0
38.4	57.7	38.4	0.0	0.0	0.0
38.4	38.4	57.7	0.0	0.0	0.0
0.0	0.0	0.0	16.9	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.799	3.807	3.807	12.044	90.0	90.0	120.0
DFT	37.642	3.761	3.761	12.293	90.0	90.0	120.0

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

1	2	3	4	5	6
24.6	18.3	8.1	0.0	0.0	0.0
18.3	24.6	8.1	0.0	0.0	0.0
8.1	8.1	19.8	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	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.13	5.981	5.981	10.54	90.0	90.0	90.0
DFT	46.475	5.78	5.78	11.13	90.0	90.0	90.0

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

1	2	3	4	5	6
8.4	4.7	0.8	0.0	0.0	0.0
4.7	8.4	0.8	0.0	0.0	0.0
0.8	0.8	8.2	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
0.0	0.0	0.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.475	10.363	10.363	3.49	90.0	90.0	90.0
DFT	38.972	10.755	10.755	3.369	90.0	90.0	90.0

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

1	2	3	4	5	6
-25862.1	-37692.4	-21550.9	0.0	0.0	5558.8
-37692.4	35610.5	-269.9	0.0	0.0	-1982.1
-21550.9	-269.9	38.3	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	2.3	0.0
5558.8	-1982.1	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.022	6.788	6.788	11.135	90.0	90.0	120.0
DFT	36.63	6.793	6.793	10.999	90.0	90.0	120.0

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

1	2	3	4	5	6
66.0	40.2	37.2	0.0	0.0	0.0
40.2	66.0	37.2	0.0	0.0	0.0
37.2	37.2	62.6	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
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.423	6.594	6.594	9.661	90.0	90.0	120.0
DFT	44.129	6.766	6.766	10.017	90.0	90.0	120.0

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

1	2	3	4	5	6
36.5	14.1	11.2	0.0	0.0	0.0
14.1	36.5	11.2	0.0	0.0	0.0
11.2	11.2	32.0	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	0.2	0.0
0.0	0.0	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.888	8.312	8.312	8.312	90.0	90.0	90.0
DFT	36.803	8.382	8.382	8.382	90.0	90.0	90.0

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

1	2	3	4	5	6
6.3	10.5	10.5	0.0	0.0	0.0
10.5	6.3	10.5	0.0	0.0	0.0
10.5	10.5	6.3	0.0	0.0	0.0
0.0	0.0	0.0	9.4	0.0	0.0
0.0	0.0	0.0	0.0	9.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	57.01	8.795	8.795	13.615	90.0	90.0	120.0
DFT	48.437	8.221	8.221	13.242	90.0	90.0	120.0

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

1	2	3	4	5	6
10.2	4.4	2.5	0.0	0.0	0.0
4.4	10.2	2.5	0.0	0.0	0.0
2.5	2.5	14.5	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.187	6.045	6.045	21.972	90.0	90.0	90.0
DFT	47.326	5.722	5.722	23.13	90.0	90.0	90.0

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

1	2	3	4	5	6
6.2	3.4	2.9	0.0	0.0	0.0
3.4	6.2	2.9	0.0	0.0	0.0
2.9	2.9	10.5	0.0	0.0	0.0
0.0	0.0	0.0	5.0	0.0	0.0
0.0	0.0	0.0	0.0	5.0	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.814	3.494	3.494	6.031	90.0	90.0	90.0
DFT	36.736	3.557	3.557	5.806	90.0	90.0	90.0

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

1	2	3	4	5	6
35.3	3.9	14.5	0.0	0.0	0.0
3.9	35.3	14.5	0.0	0.0	0.0
14.5	14.5	58.9	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	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.568	8.798	8.798	8.798	90.0	90.0	90.0
DFT	46.59	9.067	9.067	9.067	90.0	90.0	90.0

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

1	2	3	4	5	6
11.4	2.7	2.7	0.0	0.0	0.0
2.7	11.4	2.7	0.0	0.0	0.0
2.7	2.7	11.4	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	12.1

Excluded structures (failed due to an error)

• AuCu3(L12)(x=0.25)