gtinv-722 (Zn-Ge-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	Zn
1.0	0.0	Ge

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]	-3.15629	-3.14608
icsd-97006-10-[InMg2]	-3.13985	-3.13514
icsd-105521-10-[Al5W]	-3.0025	-3.00123
icsd-167735-10-[Ru2B3]	-2.98548	-2.98955
icsd-42773-10-[IrGe4]	-2.95363	-2.96147
icsd-150584-10-[Fe13Ge3]	-2.93543	-2.93648
icsd-648748-10-[Pd4Se]	-2.92646	-2.94357
icsd-107998-10-[MoNi4]	-2.92106	-2.92433
icsd-105191-01-[Al3Ti]	-2.80494	-2.8026
icsd-420250-01-[LiPd2Tl]	-2.80492	-2.8026
icsd-69199-01-[U3Si]	-2.80253	-2.80126
icsd-609153-01-[AlPt3]	-2.80253	-2.80114
icsd-181127-10-[Auricupride-AuCu3]	-2.80252	-2.80126
icsd-99787-10-[Fe3Pt]	-2.80252	-2.80126
icsd-648572-01-[CuInPt2]	-2.80252	-2.80126
icsd-416747-01-[Al3Zr]	-2.80182	-2.80084
icsd-640726-10-[CuSmP2]	-2.80182	-2.80084
icsd-643301-01-[Au3Cd]	-2.80179	-2.80082
icsd-649037-01-[Ni3Ti]	-2.79983	-2.79718
icsd-260285-01-[UCl3]	-2.79611	-2.79553
icsd-104506-01-[Ni3Sn]	-2.79611	-2.79556
icsd-424636-10-[MnGa4]	-2.79598	-2.79666
icsd-108762-10-[Hg4Pt]	-2.79597	-2.79666
icsd-639148-10-[NiHg4]	-2.79597	-2.79666
icsd-189695-01-[CuHg2Ti]	-2.78628	-2.78288
icsd-188260-10-[Heusler-AlCu2Mn]	-2.78628	-2.78288
icsd-635642-01-[Hg5Mn2]	-2.72923	-2.72741
icsd-635208-10-[CoGa3]	-2.69416	-2.6935
icsd-155842-10-[Co5Fe11]	-2.65564	-2.65126
icsd-248490-10-[Pt2Si]	-2.64188	-2.64067
icsd-638227-10-[Fluorite-CaF2]	-2.64187	-2.64021
icsd-169457-10-[ZrH2]	-2.64179	-2.64069
icsd-611176-01-[Fe2P]	-2.63846	-2.63296
icsd-655706-10-[Cu2Te(HT)]	-2.63321	-2.63401
icsd-5258-01-[FeSi2]	-2.62169	-2.62019
icsd-30446-01-[Fe2B]	-2.62005	-2.61818
icsd-58471-01-[CuZr2]	-2.61743	-2.61767
icsd-652553-10-[AlCr2-MoSi2]	-2.61729	-2.61769
icsd-58607-10-[Au2Ti]	-2.61727	-2.61769
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.61272	-2.61425
icsd-69557-10-[CdI2(hP9)]	-2.60844	-2.60838
icsd-106786-10-[Hg2Pt]	-2.60624	-2.60884
icsd-16504-01-[CrSi2]	-2.59973	-2.59798
icsd-610464-10-[PbClF/Cu2Sb]	-2.59566	-2.59632
icsd-409859-10-[La2Sb]	-2.58808	-2.59096
icsd-161133-10-[Fe2Si(HT)]	-2.58033	-2.58091
icsd-105948-01-[InNi2]	-2.58032	-2.58091
icsd-625334-01-[Laves(2H)-MgZn2]	-2.52973	-2.53045
icsd-105726-01-[Pd5Ti3]	-2.51546	-2.5155
icsd-59586-01-[Pd5Th3]	-2.5147	-2.51902
icsd-185626-10-[Al3Ni2]	-2.48193	-2.47556
icsd-239-10-[Cu3Se2]	-2.46485	-2.46517
icsd-629380-10-[Al3Os2]	-2.45448	-2.45488
icsd-246555-10-[Co2Nd]	-2.45135	-2.45274
icsd-103995-01-[Ga3Ti2]	-2.44889	-2.44805
icsd-73839-10-[Ni3S2]	-2.44428	-2.44111
icsd-659829-01-[Al2Li3]	-2.44276	-2.44201
icsd-639227-10-[Si2U3]	-2.41781	-2.41574
icsd-629406-10-[Cu4Ti3]	-2.39736	-2.39659
icsd-16606-01-[Nb3Te4]	-2.36333	-2.36235
icsd-639879-10-[In5In4]	-2.31593	-2.31899
icsd-659806-01-[GeTe(subcell)]	-2.22888	-2.22965
icsd-639037-01-[HgIn]	-2.22886	-2.22966
icsd-52294-01-[GeTe(supercell)]	-2.22869	-2.22967
icsd-55492-01-[BaPt]	-2.22488	-2.2185
icsd-618702-01-[ScTe]	-2.21473	-2.21486
icsd-611618-01-[TiAs]	-2.21468	-2.21486
icsd-105636-01-[PbU]	-2.21406	-2.2141
icsd-611457-01-[NbAs]	-2.21406	-2.21409
icsd-106325-01-[BiIn]	-2.21287	-2.21275
icsd-633467-01-[FeSe(tP2)]	-2.21286	-2.21288
icsd-59508-01-[AuCu]	-2.21286	-2.21288
icsd-108707-01-[HgMn]	-2.21286	-2.21288
icsd-100654-01-[BiSe]	-2.21275	-2.21227
icsd-42428-01-[Fe3Pt]	-2.21271	-2.21287
icsd-102712-01-[CoU]	-2.21209	-2.20962
icsd-626692-01-[Nickeline-NiAs]	-2.20233	-2.20344
icsd-168897-01-[LaI]	-2.20228	-2.20343
icsd-659856-01-[LiPt]	-2.18951	-2.18887
icsd-644708-01-[WC]	-2.18927	-2.18883
icsd-635060-01-[Fersilicite-FeSi]	-2.18377	-2.18129
icsd-618295-01-[MoC1-x]	-2.17974	-2.17992
icsd-650527-01-[CsCl]	-2.17762	-2.17434
icsd-103775-01-[NaTl]	-2.17112	-2.17342
icsd-240119-01-[AlLi]	-2.17112	-2.17311
icsd-42472-01-[CoO]	-2.164	-2.16401
icsd-181788-01-[NaCl]	-2.1639	-2.16419
icsd-161109-01-[CoSn]	-2.1346	-2.13696
icsd-262070-01-[AlLi(hP8)]	-2.1202	-2.11522
icsd-639879-01-[In5In4]	-2.06205	-2.06201
icsd-629406-01-[Cu4Ti3]	-2.06087	-2.06102
icsd-16606-10-[Nb3Te4]	-2.03837	-2.0266
icsd-185626-01-[Al3Ni2]	-1.99236	-1.97999
icsd-239-01-[Cu3Se2]	-1.99013	-1.99109
icsd-103995-10-[Ga3Ti2]	-1.98202	-1.98358
icsd-73839-01-[Ni3S2]	-1.98153	-1.97767
icsd-629380-01-[Al3Os2]	-1.96655	-1.9677
icsd-659829-10-[Al2Li3]	-1.9563	-1.95557
icsd-639227-01-[Si2U3]	-1.93058	-1.92967
icsd-105726-10-[Pd5Ti3]	-1.92543	-1.92707
icsd-59586-10-[Pd5Th3]	-1.90767	-1.90654
icsd-638227-01-[Fluorite-CaF2]	-1.89686	-1.89767
icsd-248490-01-[Pt2Si]	-1.89686	-1.89756
icsd-169457-01-[ZrH2]	-1.89678	-1.89754
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.86074	-1.86068
icsd-409859-01-[La2Sb]	-1.8485	-1.85341
icsd-610464-01-[PbClF/Cu2Sb]	-1.84353	-1.85192
icsd-58471-10-[CuZr2]	-1.8328	-1.83212
icsd-58607-01-[Au2Ti]	-1.8328	-1.83212
icsd-652553-01-[AlCr2-MoSi2]	-1.83279	-1.8321
icsd-69557-01-[CdI2(hP9)]	-1.82817	-1.82729
icsd-16504-10-[CrSi2]	-1.82189	-1.82391
icsd-625334-10-[Laves(2H)-MgZn2]	-1.81176	-1.81985
icsd-246555-01-[Co2Nd]	-1.80909	-1.80197
icsd-611176-10-[Fe2P]	-1.8034	-1.79951
icsd-106786-01-[Hg2Pt]	-1.79817	-1.78905
icsd-655706-01-[Cu2Te(HT)]	-1.79542	-1.79383
icsd-105948-10-[InNi2]	-1.77691	-1.77664
icsd-161133-01-[Fe2Si(HT)]	-1.77691	-1.77664
icsd-5258-10-[FeSi2]	-1.76517	-1.76482
icsd-155842-01-[Co5Fe11]	-1.76086	-1.76129
icsd-30446-10-[Fe2B]	-1.75427	-1.75416
icsd-635642-10-[Hg5Mn2]	-1.68839	-1.70522
icsd-420250-10-[LiPd2Tl]	-1.63568	-1.63614
icsd-105191-10-[Al3Ti]	-1.63564	-1.63613
icsd-181127-01-[Auricupride-AuCu3]	-1.6349	-1.63816
icsd-99787-01-[Fe3Pt]	-1.63489	-1.63814
icsd-609153-10-[AlPt3]	-1.63484	-1.63857
icsd-648572-10-[CuInPt2]	-1.63479	-1.63817
icsd-69199-10-[U3Si]	-1.63474	-1.63841
icsd-643301-10-[Au3Cd]	-1.63315	-1.63808
icsd-416747-10-[Al3Zr]	-1.63311	-1.63808
icsd-640726-01-[CuSmP2]	-1.63308	-1.63808
icsd-649037-10-[Ni3Ti]	-1.63105	-1.62305
icsd-260285-10-[UCl3]	-1.62861	-1.61167
icsd-104506-10-[Ni3Sn]	-1.62248	-1.61891
icsd-188260-01-[Heusler-AlCu2Mn]	-1.5796	-1.57189
icsd-189695-10-[CuHg2Ti]	-1.5796	-1.57189
icsd-107998-01-[MoNi4]	-1.52504	-1.52769
icsd-167735-01-[Ru2B3]	-1.5175	-1.5182
icsd-635208-01-[CoGa3]	-1.51053	-1.51654
icsd-42773-01-[IrGe4]	-1.49289	-1.49433
icsd-648748-01-[Pd4Se]	-1.46884	-1.46885
icsd-105521-01-[Al5W]	-1.44092	-1.43979
icsd-150584-01-[Fe13Ge3]	-1.42971	-1.43052
icsd-639148-01-[NiHg4]	-1.3112	-1.3109
icsd-108762-01-[Hg4Pt]	-1.3112	-1.3109
icsd-424636-01-[MnGa4]	-1.3112	-1.3109
icsd-97006-01-[InMg2]	-1.2829	-1.28808
icsd-58745-10-[Fe6Ge6Mg]	-1.23314	-1.20794

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.981	6.602	6.602	6.602	90.0	90.0	90.0
DFT	18.042	6.609	6.609	6.609	90.0	90.0	90.0

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

1	2	3	4	5	6
62.9	49.8	49.8	0.0	0.0	0.0
49.8	62.9	49.8	0.0	0.0	0.0
49.8	49.8	62.9	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	-4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.979	6.28	3.026	5.523	90.0	90.0	103.94
DFT	17.299	4.75	4.75	5.311	90.0	90.0	120.0

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

1	2	3	4	5	6
97.4	69.5	59.9	0.0	0.0	3.3
69.5	67.2	69.2	0.0	0.0	4.8
59.9	69.2	121.7	0.0	0.0	-2.5
0.0	0.0	0.0	20.2	-0.8	0.0
0.0	0.0	0.0	-0.8	17.2	0.0
3.3	4.8	-2.5	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.911	3.071	3.071	4.385	90.0	90.0	120.0
DFT	17.849	2.914	2.914	4.855	90.0	90.0	120.0

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

1	2	3	4	5	6
74.5	70.2	80.8	0.0	0.0	0.0
70.2	74.5	80.8	0.0	0.0	0.0
80.8	80.8	99.9	0.0	0.0	0.0
0.0	0.0	0.0	3.6	0.0	0.0
0.0	0.0	0.0	0.0	3.6	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.144	6.352	6.352	4.001	90.0	90.0	90.0
DFT	16.118	6.369	6.369	3.973	90.0	90.0	90.0

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

1	2	3	4	5	6
83.2	62.2	53.3	0.0	0.0	9.4
62.2	83.2	53.3	0.0	0.0	-9.4
53.3	53.3	89.5	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
9.4	-9.4	0.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.616	3.982	3.982	9.391	90.0	90.0	90.0
DFT	18.783	4.075	4.075	9.049	90.0	90.0	90.0

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

1	2	3	4	5	6
79.6	66.2	69.2	0.0	0.0	0.0
66.2	79.6	69.2	0.0	0.0	0.0
69.2	69.2	93.5	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	34.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.19	3.252	3.252	3.252	90.0	90.0	90.0
DFT	17.873	3.294	3.294	3.294	90.0	90.0	90.0

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

1	2	3	4	5	6
50.2	55.9	55.9	0.0	0.0	0.0
55.9	50.2	55.9	0.0	0.0	0.0
55.9	55.9	50.2	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	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.178	4.015	4.015	4.015	90.0	90.0	90.0
DFT	16.429	4.035	4.035	4.035	90.0	90.0	90.0

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

1	2	3	4	5	6
115.2	71.1	71.1	0.0	0.0	0.0
71.1	115.2	71.1	0.0	0.0	0.0
71.1	71.1	115.2	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.394	4.014	4.014	6.477	90.0	90.0	90.0
DFT	17.446	4.102	4.102	6.221	90.0	90.0	90.0

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

1	2	3	4	5	6
90.1	53.5	52.7	0.0	0.0	0.0
53.5	90.1	52.7	0.0	0.0	0.0
52.7	52.7	80.6	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.6	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.693	3.933	3.933	19.33	90.0	90.0	90.0
DFT	18.788	4.093	4.093	17.941	90.0	90.0	90.0

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

1	2	3	4	5	6
71.2	39.2	65.3	0.0	0.0	0.0
39.2	71.8	65.6	0.0	0.0	0.0
65.3	65.6	86.8	0.0	0.0	0.0
0.0	0.0	0.0	-6.6	0.0	0.0
0.0	0.0	0.0	0.0	-6.7	0.0
0.0	0.0	0.0	0.0	0.0	38.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.863	5.324	5.324	5.324	90.0	90.0	90.0
DFT	18.102	5.251	5.251	5.251	90.0	90.0	90.0

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

1	2	3	4	5	6
-61000.3	30548.7	30548.7	0.0	0.0	0.0
30548.7	-61000.3	30548.6	0.0	0.0	0.0
30548.7	30548.6	-61000.3	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.547	6.916	6.916	3.878	90.0	90.0	90.0
DFT	18.364	6.826	6.826	3.942	90.0	90.0	90.0

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

1	2	3	4	5	6
33064.4	-52113.9	-27786.0	0.0	0.0	0.0
-52113.9	47878.9	50.5	0.0	0.0	0.0
-27786.0	50.5	98.9	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.664	5.405	9.361	5.27	90.0	90.0	90.0
DFT	16.794	6.055	8.963	4.951	90.0	90.0	90.0

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

1	2	3	4	5	6
115.7	91.5	63.0	0.0	0.0	0.0
91.5	115.7	63.0	0.0	0.0	0.0
63.0	63.0	82.2	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	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.492	2.895	11.561	9.946	90.0	90.0	90.0
DFT	18.542	2.902	11.592	9.92	90.0	90.0	90.0

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

1	2	3	4	5	6
56.2	39.7	43.9	0.0	0.0	0.0
39.7	83.4	53.5	0.0	0.0	0.0
43.9	53.5	70.0	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	7.5	0.0
0.0	0.0	0.0	0.0	0.0	-11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.352	3.827	3.827	7.519	90.0	90.0	90.0
DFT	18.806	3.917	3.917	7.355	90.0	90.0	90.0

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

1	2	3	4	5	6
108.4	84.0	73.7	0.0	0.0	0.0
84.0	108.4	73.7	0.0	0.0	0.0
73.7	73.7	92.6	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	52.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.95	5.697	9.863	6.101	66.17	76.52	90.05
DFT	18.742	5.882	10.212	4.992	90.0	90.0	90.0

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

1	2	3	4	5	6
103.4	57.7	8.6	0.0	0.0	-1.9
57.7	102.1	9.0	0.0	0.0	0.7
8.6	9.0	149.5	0.0	0.0	0.3
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	-6.1
-1.9	0.7	0.3	0.0	-6.1	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.96	6.294	5.424	9.849	90.0	90.0	115.52
DFT	18.755	5.939	5.939	9.822	90.0	90.0	120.0

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

1	2	3	4	5	6
100.0	35.0	55.4	0.0	0.0	8.3
35.0	119.0	24.1	0.0	0.0	-20.1
55.4	24.1	107.0	0.0	0.0	19.4
0.0	0.0	0.0	25.1	-2.4	0.0
0.0	0.0	0.0	-2.4	21.2	0.0
8.3	-20.1	19.4	0.0	0.0	43.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.512	3.929	11.789	6.806	90.0	90.0	90.0
DFT	17.344	3.022	13.638	7.575	90.0	90.0	90.0

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

1	2	3	4	5	6
75.3	52.0	52.0	0.0	0.0	0.0
52.0	101.3	80.3	0.0	0.0	0.0
52.0	80.3	101.3	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	3.1	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.116	7.05	7.05	3.846	90.0	90.0	90.0
DFT	18.96	6.863	6.863	4.025	90.0	90.0	90.0

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

1	2	3	4	5	6
42.9	52.2	54.3	0.0	0.0	-3.0
52.2	61.6	64.6	0.0	0.0	3.6
54.3	64.6	83.4	0.0	0.0	0.0
0.0	0.0	0.0	20.5	0.0	0.0
0.0	0.0	0.0	0.0	20.5	0.0
-3.0	3.6	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.05	5.163	5.163	8.863	90.0	90.0	120.0
DFT	17.233	5.139	5.139	9.042	90.0	90.0	120.0

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

1	2	3	4	5	6
119.2	83.7	79.1	0.0	0.0	0.0
83.7	119.2	79.1	0.0	0.0	0.0
79.1	79.1	84.3	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	17.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.038	5.268	5.268	7.13	90.0	90.0	120.0
DFT	18.523	5.076	5.076	7.47	90.0	90.0	120.0

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

1	2	3	4	5	6
83.3	65.5	68.0	0.0	0.0	0.0
65.5	83.3	68.0	0.0	0.0	0.0
68.0	68.0	103.9	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	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.155	6.742	6.742	6.742	90.0	90.0	90.0
DFT	18.776	6.697	6.697	6.697	90.0	90.0	90.0

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

1	2	3	4	5	6
38.4	48.3	48.3	0.0	0.0	0.0
48.3	38.4	48.3	0.0	0.0	0.0
48.3	48.3	38.4	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	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.414	7.014	7.012	5.545	90.0	90.0	156.1
DFT	18.543	4.719	4.719	5.769	90.0	90.0	120.0

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

1	2	3	4	5	6
88.7	59.5	54918.9	0.0	0.0	-0.6
59.5	61.9	-8816.2	0.0	0.0	-5.4
54918.9	-8816.2	85240.2	0.0	0.0	-14301.5
0.0	0.0	0.0	5.7	-0.2	0.0
0.0	0.0	0.0	-0.2	6.7	0.0
-0.6	-5.4	-14301.5	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.665	4.211	4.211	4.211	90.0	90.0	90.0
DFT	18.77	4.219	4.219	4.219	90.0	90.0	90.0

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

1	2	3	4	5	6
61.4	60.9	60.9	0.0	0.0	0.0
60.9	61.4	60.9	0.0	0.0	0.0
60.9	60.9	61.4	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.117	3.003	3.003	8.19	90.0	90.0	101.09
DFT	17.752	2.943	2.943	9.464	90.0	90.0	120.0

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

1	2	3	4	5	6
77.7	53.2	52.6	0.0	0.0	5.3
53.2	80.7	52.8	0.0	0.0	2.5
52.6	52.8	75.4	0.0	0.0	0.3
0.0	0.0	0.0	11.6	-1.3	0.0
0.0	0.0	0.0	-1.3	12.1	0.0
5.3	2.5	0.3	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.548	4.032	4.032	8.142	90.0	90.0	90.0
DFT	16.403	4.035	4.035	8.06	90.0	90.0	90.0

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

1	2	3	4	5	6
100.0	68.9	65.7	0.0	0.0	0.0
68.9	100.0	65.7	0.0	0.0	0.0
65.7	65.7	96.4	0.0	0.0	0.0
0.0	0.0	0.0	-5.8	0.0	0.0
0.0	0.0	0.0	0.0	-5.8	0.0
0.0	0.0	0.0	0.0	0.0	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.421	7.087	7.087	3.668	90.0	90.0	90.0
DFT	18.584	6.939	6.939	3.859	90.0	90.0	90.0

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

1	2	3	4	5	6
-1084.4	1260.9	78.5	0.0	0.0	0.0
1260.9	-1084.5	78.5	0.0	0.0	0.0
78.5	78.5	113.0	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.369	6.141	6.141	7.118	90.0	90.0	120.0
DFT	19.929	6.086	6.086	7.457	90.0	90.0	120.0

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

1	2	3	4	5	6
78.0	57.7	48.4	0.0	0.0	0.0
57.7	78.0	48.4	0.0	0.0	0.0
48.4	48.4	70.8	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	15.2	0.0
0.0	0.0	0.0	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.089	4.845	4.845	7.566	90.0	90.0	120.0
DFT	17.004	4.935	4.935	7.255	90.0	90.0	120.0

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

1	2	3	4	5	6
58.4	46.3	61.0	0.0	0.0	0.0
46.3	58.4	61.0	0.0	0.0	0.0
61.0	61.0	86.3	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	-56.6	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.115	6.618	6.618	6.618	90.0	90.0	90.0
DFT	18.153	6.623	6.623	6.623	90.0	90.0	90.0

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

1	2	3	4	5	6
46.7	75.2	75.2	0.0	0.0	0.0
75.2	46.7	75.2	0.0	0.0	0.0
75.2	75.2	46.7	0.0	0.0	0.0
0.0	0.0	0.0	-8.3	0.0	0.0
0.0	0.0	0.0	0.0	-8.3	0.0
0.0	0.0	0.0	0.0	0.0	-8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.629	5.41	5.41	10.495	90.0	90.0	120.0
DFT	16.542	5.642	5.642	9.601	90.0	90.0	120.0

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

1	2	3	4	5	6
108.2	93.9	66.4	0.0	0.0	-0.1
93.9	108.2	66.4	0.0	0.0	0.0
66.4	66.4	80.0	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
-0.1	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.339	4.034	4.034	16.066	90.0	90.0	90.0
DFT	16.426	4.014	4.014	16.315	90.0	90.0	90.0

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

1	2	3	4	5	6
100.0	63.7	57.0	0.0	0.0	0.0
63.7	100.0	57.0	0.0	0.0	0.0
57.0	57.0	85.8	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	-0.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.743	2.953	2.953	4.069	90.0	90.0	90.0
DFT	17.71	2.966	2.966	4.025	90.0	90.0	90.0

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

1	2	3	4	5	6
93.8	69.4	72.2	0.0	0.0	0.0
69.4	93.8	72.2	0.0	0.0	0.0
72.2	72.2	96.5	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	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.029	6.483	6.483	6.483	90.0	90.0	90.0
DFT	16.938	6.471	6.471	6.471	90.0	90.0	90.0

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

1	2	3	4	5	6
44.1	79.9	79.9	0.0	0.0	0.0
79.9	44.1	79.9	0.0	0.0	0.0
79.9	79.9	44.1	0.0	0.0	0.0
0.0	0.0	0.0	-2.5	0.0	0.0
0.0	0.0	0.0	0.0	-2.5	0.0
0.0	0.0	0.0	0.0	0.0	-2.5