gtinv-257 (Li-Sn-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	Li
0.2	-0.3521	icsd-42773-01-[IrGe4]
0.25	-0.3815	icsd-188260-01-[Heusler-AlCu2Mn]
0.25	-0.3815	icsd-105191-10-[Al3Ti]
0.25	-0.3815	icsd-420250-10-[LiPd2Tl]
0.25	-0.3815	icsd-189695-10-[CuHg2Ti]
0.3333	-0.3703	icsd-58607-01-[Au2Ti]
0.3333	-0.3703	icsd-58471-10-[CuZr2]
0.3333	-0.3703	icsd-652553-01-[AlCr2-MoSi2]
0.5	-0.3248	icsd-42428-01-[Fe3Pt]
0.5	-0.3248	icsd-108707-01-[HgMn]
0.5	-0.3248	icsd-633467-01-[FeSe(tP2)]
0.5	-0.3248	icsd-59508-01-[AuCu]
0.5	-0.3248	icsd-106325-01-[BiIn]
1.0	0.0	Sn

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]	-3.01423	-3.01355
icsd-105521-10-[Al5W]	-2.97647	-2.97697
icsd-58745-01-[Fe6Ge6Mg]	-2.95845	-2.95772
icsd-107998-10-[MoNi4]	-2.95295	-2.95266
icsd-648572-01-[CuInPt2]	-2.93234	-2.93139
icsd-99787-10-[Fe3Pt]	-2.93234	-2.93139
icsd-181127-10-[Auricupride-AuCu3]	-2.93234	-2.93139
icsd-609153-01-[AlPt3]	-2.93234	-2.9315
icsd-69199-01-[U3Si]	-2.93234	-2.93156
icsd-42773-10-[IrGe4]	-2.9316	-2.93616
icsd-416747-01-[Al3Zr]	-2.92708	-2.92801
icsd-640726-10-[CuSmP2]	-2.92707	-2.92801
icsd-643301-01-[Au3Cd]	-2.92707	-2.92801
icsd-648748-10-[Pd4Se]	-2.92245	-2.92332
icsd-105191-01-[Al3Ti]	-2.92203	-2.92172
icsd-420250-01-[LiPd2Tl]	-2.92203	-2.92172
icsd-649037-01-[Ni3Ti]	-2.92089	-2.92312
icsd-635642-01-[Hg5Mn2]	-2.91915	-2.92176
icsd-150584-10-[Fe13Ge3]	-2.91589	-2.91751
icsd-104506-01-[Ni3Sn]	-2.91275	-2.91327
icsd-260285-01-[UCl3]	-2.91275	-2.91239
icsd-639148-10-[NiHg4]	-2.90575	-2.9038
icsd-108762-10-[Hg4Pt]	-2.90575	-2.9038
icsd-424636-10-[MnGa4]	-2.90575	-2.9038
icsd-167735-10-[Ru2B3]	-2.90303	-2.90273
icsd-155842-10-[Co5Fe11]	-2.86785	-2.8694
icsd-5258-01-[FeSi2]	-2.86557	-2.86611
icsd-188260-10-[Heusler-AlCu2Mn]	-2.85015	-2.85045
icsd-189695-01-[CuHg2Ti]	-2.85015	-2.85045
icsd-635208-10-[CoGa3]	-2.84453	-2.84409
icsd-16504-01-[CrSi2]	-2.84048	-2.84064
icsd-30446-01-[Fe2B]	-2.82524	-2.82538
icsd-59586-01-[Pd5Th3]	-2.82297	-2.82301
icsd-248490-10-[Pt2Si]	-2.80596	-2.80668
icsd-638227-10-[Fluorite-CaF2]	-2.80596	-2.80728
icsd-169457-10-[ZrH2]	-2.80593	-2.80675
icsd-69557-10-[CdI2(hP9)]	-2.80131	-2.80138
icsd-106786-10-[Hg2Pt]	-2.80095	-2.80114
icsd-652553-10-[AlCr2-MoSi2]	-2.79825	-2.79711
icsd-58607-10-[Au2Ti]	-2.79811	-2.79709
icsd-58471-01-[CuZr2]	-2.79805	-2.79707
icsd-611176-01-[Fe2P]	-2.78889	-2.78704
icsd-103995-01-[Ga3Ti2]	-2.78735	-2.78738
icsd-105726-01-[Pd5Ti3]	-2.78647	-2.78684
icsd-629380-10-[Al3Os2]	-2.77797	-2.7781
icsd-105948-01-[InNi2]	-2.77704	-2.77761
icsd-161133-10-[Fe2Si(HT)]	-2.77704	-2.77761
icsd-185626-10-[Al3Ni2]	-2.77101	-2.77125
icsd-409859-10-[La2Sb]	-2.76705	-2.76726
icsd-655706-10-[Cu2Te(HT)]	-2.76148	-2.76242
icsd-610464-10-[PbClF/Cu2Sb]	-2.75803	-2.75878
icsd-239-10-[Cu3Se2]	-2.73375	-2.73357
icsd-639227-10-[Si2U3]	-2.72844	-2.72829
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.72661	-2.72574
icsd-106325-01-[BiIn]	-2.72423	-2.7235
icsd-42428-01-[Fe3Pt]	-2.72422	-2.72366
icsd-633467-01-[FeSe(tP2)]	-2.72419	-2.72368
icsd-59508-01-[AuCu]	-2.72418	-2.72369
icsd-108707-01-[HgMn]	-2.72418	-2.72369
icsd-16606-01-[Nb3Te4]	-2.72299	-2.72346
icsd-639879-10-[In5In4]	-2.72264	-2.7223
icsd-102712-01-[CoU]	-2.71529	-2.7169
icsd-650527-01-[CsCl]	-2.71384	-2.71354
icsd-625334-01-[Laves(2H)-MgZn2]	-2.71287	-2.71249
icsd-659829-01-[Al2Li3]	-2.70957	-2.71049
icsd-246555-10-[Co2Nd]	-2.69824	-2.70163
icsd-105636-01-[PbU]	-2.69006	-2.68994
icsd-611457-01-[NbAs]	-2.69006	-2.68994
icsd-659856-01-[LiPt]	-2.66134	-2.66155
icsd-644708-01-[WC]	-2.66134	-2.66155
icsd-55492-01-[BaPt]	-2.65882	-2.65924
icsd-635060-01-[Fersilicite-FeSi]	-2.65616	-2.65589
icsd-626692-01-[Nickeline-NiAs]	-2.65009	-2.65017
icsd-168897-01-[LaI]	-2.65009	-2.65016
icsd-611618-01-[TiAs]	-2.64844	-2.64866
icsd-618702-01-[ScTe]	-2.64843	-2.64866
icsd-659806-01-[GeTe(subcell)]	-2.64639	-2.6467
icsd-639037-01-[HgIn]	-2.64639	-2.6467
icsd-52294-01-[GeTe(supercell)]	-2.64639	-2.6467
icsd-618295-01-[MoC1-x]	-2.64363	-2.64347
icsd-629406-10-[Cu4Ti3]	-2.63416	-2.63304
icsd-73839-10-[Ni3S2]	-2.59659	-2.59799
icsd-100654-01-[BiSe]	-2.5941	-2.59385
icsd-240119-01-[AlLi]	-2.58216	-2.58177
icsd-103775-01-[NaTl]	-2.58216	-2.582
icsd-629406-01-[Cu4Ti3]	-2.57615	-2.57589
icsd-103995-10-[Ga3Ti2]	-2.5726	-2.57241
icsd-629380-01-[Al3Os2]	-2.55819	-2.55815
icsd-262070-01-[AlLi(hP8)]	-2.55323	-2.55273
icsd-161109-01-[CoSn]	-2.55277	-2.55272
icsd-16606-10-[Nb3Te4]	-2.54748	-2.55135
icsd-639879-01-[In5In4]	-2.53824	-2.53856
icsd-105726-10-[Pd5Ti3]	-2.5346	-2.53495
icsd-639227-01-[Si2U3]	-2.53169	-2.53307
icsd-59586-10-[Pd5Th3]	-2.52026	-2.52294
icsd-659829-10-[Al2Li3]	-2.50945	-2.50534
icsd-239-01-[Cu3Se2]	-2.50601	-2.50611
icsd-58607-01-[Au2Ti]	-2.5056	-2.50566
icsd-652553-01-[AlCr2-MoSi2]	-2.50558	-2.50565
icsd-58471-10-[CuZr2]	-2.50557	-2.50564
icsd-185626-01-[Al3Ni2]	-2.49841	-2.49838
icsd-611176-10-[Fe2P]	-2.47953	-2.48382
icsd-105948-10-[InNi2]	-2.45523	-2.45507
icsd-161133-01-[Fe2Si(HT)]	-2.45523	-2.45507
icsd-16504-10-[CrSi2]	-2.44372	-2.44451
icsd-155842-01-[Co5Fe11]	-2.43646	-2.43827
icsd-610464-01-[PbClF/Cu2Sb]	-2.42629	-2.4269
icsd-30446-10-[Fe2B]	-2.39437	-2.39431
icsd-189695-10-[CuHg2Ti]	-2.38469	-2.38454
icsd-188260-01-[Heusler-AlCu2Mn]	-2.38469	-2.38454
icsd-105191-10-[Al3Ti]	-2.3846	-2.38455
icsd-420250-10-[LiPd2Tl]	-2.38458	-2.38454
icsd-106786-01-[Hg2Pt]	-2.3798	-2.3792
icsd-409859-01-[La2Sb]	-2.37833	-2.37816
icsd-42472-01-[CoO]	-2.36202	-2.36171
icsd-181788-01-[NaCl]	-2.36202	-2.36168
icsd-635642-10-[Hg5Mn2]	-2.34829	-2.34467
icsd-5258-10-[FeSi2]	-2.33925	-2.33928
icsd-260285-10-[UCl3]	-2.32484	-2.32492
icsd-104506-10-[Ni3Sn]	-2.32482	-2.32493
icsd-655706-01-[Cu2Te(HT)]	-2.32274	-2.32385
icsd-625334-10-[Laves(2H)-MgZn2]	-2.31898	-2.3189
icsd-73839-01-[Ni3S2]	-2.31402	-2.31466
icsd-643301-10-[Au3Cd]	-2.31333	-2.31194
icsd-416747-10-[Al3Zr]	-2.31316	-2.3119
icsd-640726-01-[CuSmP2]	-2.31316	-2.31191
icsd-649037-10-[Ni3Ti]	-2.30688	-2.30641
icsd-246555-01-[Co2Nd]	-2.30228	-2.30252
icsd-69557-01-[CdI2(hP9)]	-2.29507	-2.29543
icsd-609153-10-[AlPt3]	-2.27916	-2.2793
icsd-99787-01-[Fe3Pt]	-2.27916	-2.27954
icsd-181127-01-[Auricupride-AuCu3]	-2.27916	-2.27953
icsd-648572-10-[CuInPt2]	-2.27916	-2.27953
icsd-69199-10-[U3Si]	-2.27905	-2.27907
icsd-107998-01-[MoNi4]	-2.26471	-2.26458
icsd-635208-01-[CoGa3]	-2.24384	-2.2456
icsd-150584-01-[Fe13Ge3]	-2.20833	-2.20804
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.20745	-2.20739
icsd-42773-01-[IrGe4]	-2.20602	-2.20761
icsd-169457-01-[ZrH2]	-2.19206	-2.19227
icsd-248490-01-[Pt2Si]	-2.19204	-2.19226
icsd-638227-01-[Fluorite-CaF2]	-2.19204	-2.19219
icsd-648748-01-[Pd4Se]	-2.1882	-2.18826
icsd-105521-01-[Al5W]	-2.13556	-2.13573
icsd-639148-01-[NiHg4]	-2.10278	-2.10255
icsd-108762-01-[Hg4Pt]	-2.10278	-2.10255
icsd-424636-01-[MnGa4]	-2.10278	-2.10255
icsd-167735-01-[Ru2B3]	-2.02673	-2.02705
icsd-97006-01-[InMg2]	-1.89134	-1.89053
icsd-58745-10-[Fe6Ge6Mg]	-1.74544	-1.7463

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.632	6.911	6.911	6.911	90.0	90.0	90.0
DFT	20.887	6.94	6.94	6.94	90.0	90.0	90.0

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

1	2	3	4	5	6
39.1	26.6	26.6	0.0	0.0	0.0
26.6	39.1	26.6	0.0	0.0	0.0
26.6	26.6	39.1	0.0	0.0	0.0
0.0	0.0	0.0	13.7	0.0	0.0
0.0	0.0	0.0	0.0	13.7	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.996	4.776	4.776	5.769	90.0	90.0	120.0
DFT	19.052	4.773	4.773	5.793	90.0	90.0	120.0

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

1	2	3	4	5	6
69.4	28.4	2.9	0.0	0.0	0.0
28.4	69.4	2.9	0.0	0.0	0.0
2.9	2.9	64.4	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	0.0
0.0	0.0	0.0	0.0	0.0	20.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.97	3.297	3.297	4.667	90.0	90.0	120.0
DFT	21.882	3.298	3.298	4.645	90.0	90.0	120.0

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

1	2	3	4	5	6
69.8	51.3	17.3	0.0	0.0	0.0
51.3	69.8	17.3	0.0	0.0	0.0
17.3	17.3	81.2	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	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.413	6.378	6.378	4.526	90.0	90.0	90.0
DFT	18.343	6.34	6.34	4.563	90.0	90.0	90.0

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

1	2	3	4	5	6
33.3	21.7	20.3	0.0	0.0	-17.8
21.7	43.4	23.1	0.0	0.0	20.1
20.3	23.1	56.8	0.0	0.0	0.0
0.0	0.0	0.0	28.8	0.0	0.0
0.0	0.0	0.0	0.0	28.8	0.0
-17.8	20.1	0.0	0.0	0.0	26.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.195	4.56	4.56	9.692	90.0	90.0	90.0
DFT	25.235	4.609	4.609	9.504	90.0	90.0	90.0

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

1	2	3	4	5	6
57.9	47.4	45.7	0.0	0.0	0.0
47.4	57.9	45.7	0.0	0.0	0.0
45.7	45.7	70.2	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	7.9	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.474	3.447	3.447	3.447	90.0	90.0	90.0
DFT	20.593	3.453	3.453	3.453	90.0	90.0	90.0

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

1	2	3	4	5	6
44.7	31.7	31.7	0.0	0.0	0.0
31.7	44.7	31.7	0.0	0.0	0.0
31.7	31.7	44.7	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.835	4.224	4.224	4.224	90.0	90.0	90.0
DFT	18.82	4.222	4.222	4.222	90.0	90.0	90.0

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

1	2	3	4	5	6
23.5	24.3	24.3	0.0	0.0	0.0
24.3	23.5	24.3	0.0	0.0	0.0
24.3	24.3	23.5	0.0	0.0	0.0
0.0	0.0	0.0	18.3	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.485	3.61	3.61	8.969	90.0	90.0	90.0
DFT	19.422	3.618	3.618	8.902	90.0	90.0	90.0

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

1	2	3	4	5	6
33.0	37.6	12.5	0.0	0.0	0.0
37.6	33.0	12.5	0.0	0.0	0.0
12.5	12.5	74.2	0.0	0.0	0.0
0.0	0.0	0.0	23.9	0.0	0.0
0.0	0.0	0.0	0.0	23.9	0.0
0.0	0.0	0.0	0.0	0.0	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.126	4.609	4.609	18.924	90.0	90.0	90.0
DFT	25.233	4.607	4.607	19.024	90.0	90.0	90.0

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

1	2	3	4	5	6
55.8	45.3	44.2	0.0	0.0	0.0
45.3	55.8	44.2	0.0	0.0	0.0
44.2	44.2	67.8	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	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.748	5.583	5.583	5.583	90.0	90.0	90.0
DFT	21.562	5.567	5.567	5.567	90.0	90.0	90.0

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

1	2	3	4	5	6
36.0	34.9	34.9	0.0	0.0	0.0
34.9	36.0	34.9	0.0	0.0	0.0
34.9	34.9	36.0	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	8.0	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.696	8.03	8.03	3.364	90.0	90.0	90.0
DFT	21.491	7.961	7.961	3.391	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	32.3	27.1	0.0	0.0	0.0
32.3	45.3	27.1	0.0	0.0	0.0
27.1	27.1	69.9	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.628	5.964	5.964	4.837	90.0	90.0	120.0
DFT	18.627	5.989	5.989	4.798	90.0	90.0	120.0

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

1	2	3	4	5	6
40.6	18.4	1.6	0.0	0.0	0.0
18.4	40.6	1.6	0.0	0.0	0.0
1.6	1.6	55.1	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.561	3.361	15.373	8.557	90.0	90.0	90.0
DFT	24.657	3.414	15.771	8.243	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	29.3	32.1	0.0	0.0	0.0
29.3	58.3	32.9	0.0	0.0	0.0
32.1	32.9	51.2	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	-0.3	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.778	4.58	4.58	7.089	90.0	90.0	90.0
DFT	27.502	5.095	5.095	6.357	90.0	90.0	90.0

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

1	2	3	4	5	6
31.5	10.7	19.1	0.0	0.0	0.0
10.7	31.5	19.1	0.0	0.0	0.0
19.1	19.1	48.9	0.0	0.0	0.0
0.0	0.0	0.0	-139058.9	0.0	0.0
0.0	0.0	0.0	0.0	-139058.8	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.159	6.513	6.513	5.479	90.0	90.0	120.0
DFT	25.206	6.499	6.499	5.513	90.0	90.0	120.0

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

1	2	3	4	5	6
61.7	33.7	25.7	0.0	0.0	0.0
33.7	61.7	25.7	0.0	0.0	0.0
25.7	25.7	57.8	0.0	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	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.179	6.557	6.557	10.82	90.0	90.0	120.0
DFT	25.24	6.566	6.566	10.817	90.0	90.0	120.0

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

1	2	3	4	5	6
61.3	36.7	29.2	0.0	0.0	0.0
36.7	61.3	29.2	0.0	0.0	0.0
29.2	29.2	59.0	0.0	0.0	0.0
0.0	0.0	0.0	6.0	0.0	0.0
0.0	0.0	0.0	0.0	6.0	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.943	8.133	8.133	3.134	90.0	90.0	120.0
DFT	19.798	8.178	8.178	3.076	90.0	90.0	120.0

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

1	2	3	4	5	6
61.3	18.6	3.9	0.0	0.0	0.0
18.6	61.3	3.9	0.0	0.0	0.0
3.9	3.9	68.3	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	21.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.002	7.624	7.624	4.474	90.0	90.0	90.0
DFT	25.788	7.518	7.518	4.563	90.0	90.0	90.0

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

1	2	3	4	5	6
52.8	39.9	51.7	0.0	0.0	-1.8
39.9	52.8	51.7	0.0	0.0	1.8
51.7	51.7	69.1	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
-1.8	1.8	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.452	5.511	5.511	8.875	90.0	90.0	120.0
DFT	19.501	5.517	5.517	8.879	90.0	90.0	120.0

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

1	2	3	4	5	6
33861.1	16937.6	162504.0	0.0	0.0	0.0
16937.6	43.1	18.4	0.0	0.0	0.0
162504.0	18.4	43.4	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.136	5.53	5.53	8.203	90.0	90.0	120.0
DFT	24.099	5.521	5.521	8.217	90.0	90.0	120.0

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

1	2	3	4	5	6
58.7	39.6	26.4	0.0	0.0	0.0
39.6	58.7	26.4	0.0	0.0	0.0
26.4	26.4	61.2	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.328	7.4	7.4	7.4	90.0	90.0	90.0
DFT	25.651	7.432	7.432	7.432	90.0	90.0	90.0

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

1	2	3	4	5	6
15.2	44.3	44.3	0.0	0.0	0.0
44.3	15.2	44.3	0.0	0.0	0.0
44.3	44.3	15.2	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	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.428	5.826	5.826	6.481	71.12	108.88	134.64
DFT	24.051	5.114	5.114	6.372	90.0	90.0	120.0

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

1	2	3	4	5	6
54.1	35.9	33.6	5.6	0.4	2.0
35.9	61.9	37.6	-6.7	2.2	1.8
33.6	37.6	59.9	0.9	-2.2	2.2
5.6	-6.7	0.9	21.3	3.8	3.3
0.4	2.2	-2.2	3.8	13.7	4.0
2.0	1.8	2.2	3.3	4.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.223	4.655	4.655	4.655	90.0	90.0	90.0
DFT	25.189	4.653	4.653	4.653	90.0	90.0	90.0

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

1	2	3	4	5	6
56.4	40.5	40.5	0.0	0.0	0.0
40.5	56.4	40.5	0.0	0.0	0.0
40.5	40.5	56.4	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	21.872	3.297	3.297	9.292	90.0	90.0	120.0
DFT	21.908	3.288	3.288	9.36	90.0	90.0	120.0

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

1	2	3	4	5	6
65.5	49.5	15.4	0.0	0.0	0.0
49.5	65.5	15.4	0.0	0.0	0.0
15.4	15.4	74.1	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.897	4.661	4.661	6.591	90.0	90.0	90.0
DFT	17.95	4.649	4.649	6.645	90.0	90.0	90.0

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

1	2	3	4	5	6
72.7	-2.6	25.8	0.0	0.0	0.0
-2.6	72.7	25.8	0.0	0.0	0.0
25.8	25.8	44.2	0.0	0.0	0.0
0.0	0.0	0.0	37.6	0.0	0.0
0.0	0.0	0.0	0.0	37.6	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.29	7.214	7.214	4.283	90.0	90.0	90.0
DFT	22.335	7.217	7.217	4.288	90.0	90.0	90.0

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

1	2	3	4	5	6
60.4	44.1	37.9	0.0	0.0	0.0
44.1	60.4	37.9	0.0	0.0	0.0
37.9	37.9	67.3	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.362	5.791	5.791	10.066	90.0	90.0	120.0
DFT	28.056	6.519	6.519	9.147	90.0	90.0	120.0

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

1	2	3	4	5	6
46.2	37.9	29.2	0.0	0.0	0.0
37.9	46.2	29.2	0.0	0.0	0.0
29.2	29.2	59.8	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	6.7	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.317	5.098	5.098	7.725	90.0	90.0	120.0
DFT	19.383	5.084	5.084	7.794	90.0	90.0	120.0

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

1	2	3	4	5	6
55.8	19.6	16.8	0.0	18054.3	0.0
19.6	55.8	16.8	0.0	18058.1	0.0
16.8	16.8	68.0	0.0	11546.3	0.0
0.0	0.0	0.0	-142.1	0.0	0.0
18054.3	18058.1	11546.3	0.0	-66.4	0.0
0.0	0.0	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.598	7.228	7.228	7.228	90.0	90.0	90.0
DFT	23.535	7.221	7.221	7.221	90.0	90.0	90.0

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

1	2	3	4	5	6
18.4	41.1	41.1	0.0	0.0	0.0
41.1	18.4	41.1	0.0	0.0	0.0
41.1	41.1	18.4	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.955	6.001	6.001	9.724	90.0	90.0	120.0
DFT	18.701	5.976	5.976	9.676	90.0	90.0	120.0

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

1	2	3	4	5	6
42.6	24.0	10.1	0.0	0.0	0.0
24.0	42.6	10.1	0.0	0.0	0.0
10.1	10.1	56.4	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	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.344	4.71	4.71	13.233	90.0	90.0	90.0
DFT	18.643	4.169	4.169	17.166	90.0	90.0	90.0

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

1	2	3	4	5	6
79.5	-3.7	20.2	0.0	0.0	0.0
-3.7	79.5	20.2	0.0	0.0	0.0
20.2	20.2	51.0	0.0	0.0	0.0
0.0	0.0	0.0	32.4	0.0	0.0
0.0	0.0	0.0	0.0	32.4	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.225	3.125	3.125	4.347	90.0	90.0	90.0
DFT	21.135	3.126	3.126	4.324	90.0	90.0	90.0

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

1	2	3	4	5	6
87.8	15.2	22.8	0.0	0.0	0.0
15.2	87.8	22.8	0.0	0.0	0.0
22.8	22.8	72.1	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	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.897	6.591	6.591	6.591	90.0	90.0	90.0
DFT	17.923	6.594	6.594	6.594	90.0	90.0	90.0

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

1	2	3	4	5	6
44.2	25.8	25.8	0.0	0.0	0.0
25.8	44.2	25.8	0.0	0.0	0.0
25.8	25.8	44.2	0.0	0.0	0.0
0.0	0.0	0.0	37.6	0.0	0.0
0.0	0.0	0.0	0.0	37.6	0.0
0.0	0.0	0.0	0.0	0.0	37.6