gtinv-725 (Ge-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	Ge
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-107998-01-[MoNi4]	-3.37189	-3.37207
icsd-42773-01-[IrGe4]	-3.37082	-3.37705
icsd-640726-01-[CuSmP2]	-3.35773	-3.35814
icsd-643301-10-[Au3Cd]	-3.3575	-3.35813
icsd-416747-10-[Al3Zr]	-3.35691	-3.35809
icsd-97006-01-[InMg2]	-3.35451	-3.35666
icsd-58745-10-[Fe6Ge6Mg]	-3.3473	-3.34496
icsd-105521-01-[Al5W]	-3.34001	-3.33981
icsd-150584-01-[Fe13Ge3]	-3.33982	-3.33646
icsd-185626-01-[Al3Ni2]	-3.33882	-3.33895
icsd-611176-10-[Fe2P]	-3.3343	-3.32921
icsd-260285-10-[UCl3]	-3.33057	-3.32638
icsd-104506-10-[Ni3Sn]	-3.33026	-3.32681
icsd-409859-01-[La2Sb]	-3.32885	-3.33174
icsd-239-01-[Cu3Se2]	-3.32304	-3.32327
icsd-610464-01-[PbClF/Cu2Sb]	-3.32218	-3.31798
icsd-652553-01-[AlCr2-MoSi2]	-3.32203	-3.32225
icsd-58471-10-[CuZr2]	-3.32202	-3.32226
icsd-58607-01-[Au2Ti]	-3.32187	-3.32228
icsd-649037-10-[Ni3Ti]	-3.32095	-3.32209
icsd-167735-01-[Ru2B3]	-3.32061	-3.32132
icsd-655706-01-[Cu2Te(HT)]	-3.31816	-3.32026
icsd-420250-10-[LiPd2Tl]	-3.31348	-3.31608
icsd-69199-10-[U3Si]	-3.31345	-3.315
icsd-105191-10-[Al3Ti]	-3.31345	-3.31609
icsd-609153-10-[AlPt3]	-3.31338	-3.31488
icsd-648572-10-[CuInPt2]	-3.31336	-3.31398
icsd-181127-01-[Auricupride-AuCu3]	-3.31336	-3.31398
icsd-99787-01-[Fe3Pt]	-3.31334	-3.31398
icsd-106786-01-[Hg2Pt]	-3.30918	-3.30935
icsd-625334-10-[Laves(2H)-MgZn2]	-3.30899	-3.30963
icsd-188260-01-[Heusler-AlCu2Mn]	-3.30778	-3.30496
icsd-189695-10-[CuHg2Ti]	-3.30778	-3.30496
icsd-59586-10-[Pd5Th3]	-3.30426	-3.30026
icsd-105726-10-[Pd5Ti3]	-3.30367	-3.30299
icsd-181788-01-[NaCl]	-3.30191	-3.30115
icsd-42472-01-[CoO]	-3.30187	-3.30085
icsd-635060-01-[Fersilicite-FeSi]	-3.30107	-3.30045
icsd-30446-10-[Fe2B]	-3.30082	-3.3011
icsd-103995-10-[Ga3Ti2]	-3.29875	-3.29638
icsd-246555-01-[Co2Nd]	-3.2957	-3.29568
icsd-629406-01-[Cu4Ti3]	-3.29506	-3.30098
icsd-629380-01-[Al3Os2]	-3.29363	-3.29401
icsd-16504-10-[CrSi2]	-3.29329	-3.29445
icsd-155842-01-[Co5Fe11]	-3.29327	-3.30078
icsd-102712-01-[CoU]	-3.2907	-3.29319
icsd-16606-10-[Nb3Te4]	-3.28337	-3.27954
icsd-639879-01-[In5In4]	-3.28043	-3.28319
icsd-105948-10-[InNi2]	-3.27824	-3.28025
icsd-161133-01-[Fe2Si(HT)]	-3.27824	-3.28025
icsd-69557-01-[CdI2(hP9)]	-3.27749	-3.27821
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.27424	-3.2748
icsd-639879-10-[In5In4]	-3.27406	-3.27441
icsd-55492-01-[BaPt]	-3.27403	-3.27394
icsd-73839-01-[Ni3S2]	-3.27114	-3.26776
icsd-629406-10-[Cu4Ti3]	-3.26466	-3.25554
icsd-659829-10-[Al2Li3]	-3.25955	-3.2672
icsd-635642-10-[Hg5Mn2]	-3.25949	-3.24862
icsd-633467-01-[FeSe(tP2)]	-3.25585	-3.25602
icsd-59508-01-[AuCu]	-3.25549	-3.25597
icsd-108707-01-[HgMn]	-3.25549	-3.25597
icsd-42428-01-[Fe3Pt]	-3.25525	-3.25617
icsd-106325-01-[BiIn]	-3.25508	-3.25694
icsd-650527-01-[CsCl]	-3.2495	-3.24825
icsd-639227-10-[Si2U3]	-3.24817	-3.24488
icsd-618295-01-[MoC1-x]	-3.248	-3.24822
icsd-105636-01-[PbU]	-3.24059	-3.24122
icsd-611457-01-[NbAs]	-3.24056	-3.24122
icsd-185626-10-[Al3Ni2]	-3.23968	-3.24957
icsd-5258-10-[FeSi2]	-3.23534	-3.23529
icsd-629380-10-[Al3Os2]	-3.23392	-3.23583
icsd-16606-01-[Nb3Te4]	-3.23311	-3.23337
icsd-100654-01-[BiSe]	-3.23084	-3.23236
icsd-105726-01-[Pd5Ti3]	-3.23011	-3.23259
icsd-239-10-[Cu3Se2]	-3.22872	-3.22804
icsd-103995-01-[Ga3Ti2]	-3.2277	-3.2287
icsd-58471-01-[CuZr2]	-3.2257	-3.22639
icsd-58607-10-[Au2Ti]	-3.22565	-3.22637
icsd-652553-10-[AlCr2-MoSi2]	-3.22564	-3.22637
icsd-169457-01-[ZrH2]	-3.2242	-3.22435
icsd-659806-01-[GeTe(subcell)]	-3.22306	-3.22228
icsd-639037-01-[HgIn]	-3.22306	-3.22228
icsd-52294-01-[GeTe(supercell)]	-3.22306	-3.22228
icsd-30446-01-[Fe2B]	-3.21909	-3.21825
icsd-240119-01-[AlLi]	-3.21846	-3.21883
icsd-168897-01-[LaI]	-3.21842	-3.21358
icsd-626692-01-[Nickeline-NiAs]	-3.21842	-3.21358
icsd-103775-01-[NaTl]	-3.21818	-3.2162
icsd-618702-01-[ScTe]	-3.21804	-3.22172
icsd-611618-01-[TiAs]	-3.21804	-3.22171
icsd-659856-01-[LiPt]	-3.21598	-3.2197
icsd-644708-01-[WC]	-3.21574	-3.21966
icsd-639227-01-[Si2U3]	-3.21529	-3.2169
icsd-59586-01-[Pd5Th3]	-3.21519	-3.21562
icsd-611176-01-[Fe2P]	-3.2146	-3.20887
icsd-161133-10-[Fe2Si(HT)]	-3.21347	-3.21179
icsd-105948-01-[InNi2]	-3.21347	-3.21179
icsd-655706-10-[Cu2Te(HT)]	-3.21318	-3.21654
icsd-248490-10-[Pt2Si]	-3.20915	-3.20871
icsd-638227-10-[Fluorite-CaF2]	-3.20913	-3.20923
icsd-169457-10-[ZrH2]	-3.2091	-3.20852
icsd-659829-01-[Al2Li3]	-3.20842	-3.21645
icsd-409859-10-[La2Sb]	-3.19692	-3.19884
icsd-638227-01-[Fluorite-CaF2]	-3.1965	-3.19567
icsd-248490-01-[Pt2Si]	-3.1965	-3.19562
icsd-16504-01-[CrSi2]	-3.19427	-3.19656
icsd-69557-10-[CdI2(hP9)]	-3.19184	-3.19186
icsd-610464-10-[PbClF/Cu2Sb]	-3.19137	-3.18821
icsd-107998-10-[MoNi4]	-3.18924	-3.19079
icsd-155842-10-[Co5Fe11]	-3.18802	-3.19503
icsd-5258-01-[FeSi2]	-3.18755	-3.19012
icsd-635642-01-[Hg5Mn2]	-3.18438	-3.19107
icsd-104506-01-[Ni3Sn]	-3.18402	-3.18207
icsd-260285-01-[UCl3]	-3.18392	-3.18251
icsd-648748-10-[Pd4Se]	-3.18186	-3.18082
icsd-106786-10-[Hg2Pt]	-3.18119	-3.18164
icsd-105191-01-[Al3Ti]	-3.17563	-3.1765
icsd-649037-01-[Ni3Ti]	-3.17546	-3.17602
icsd-420250-01-[LiPd2Tl]	-3.17517	-3.17631
icsd-181127-10-[Auricupride-AuCu3]	-3.17481	-3.17754
icsd-99787-10-[Fe3Pt]	-3.17481	-3.17754
icsd-648572-01-[CuInPt2]	-3.17481	-3.17754
icsd-69199-01-[U3Si]	-3.1748	-3.1769
icsd-609153-01-[AlPt3]	-3.1748	-3.17721
icsd-640726-10-[CuSmP2]	-3.17458	-3.17828
icsd-416747-01-[Al3Zr]	-3.1745	-3.17828
icsd-643301-01-[Au3Cd]	-3.17353	-3.17823
icsd-161109-01-[CoSn]	-3.17283	-3.17226
icsd-73839-10-[Ni3S2]	-3.16862	-3.16686
icsd-188260-10-[Heusler-AlCu2Mn]	-3.16833	-3.16504
icsd-189695-01-[CuHg2Ti]	-3.16833	-3.16504
icsd-42773-10-[IrGe4]	-3.16376	-3.17203
icsd-167735-10-[Ru2B3]	-3.15621	-3.15513
icsd-105521-10-[Al5W]	-3.15474	-3.1535
icsd-150584-10-[Fe13Ge3]	-3.15212	-3.15445
icsd-97006-10-[InMg2]	-3.15177	-3.14984
icsd-635208-01-[CoGa3]	-3.13513	-3.13856
icsd-262070-01-[AlLi(hP8)]	-3.10399	-3.10251
icsd-635208-10-[CoGa3]	-3.09901	-3.08083
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.09779	-3.09699
icsd-424636-10-[MnGa4]	-3.04837	-3.04836
icsd-108762-10-[Hg4Pt]	-3.04837	-3.04836
icsd-639148-10-[NiHg4]	-3.04837	-3.04836
icsd-58745-01-[Fe6Ge6Mg]	-3.04425	-3.01213
icsd-625334-01-[Laves(2H)-MgZn2]	-3.02259	-3.02341
icsd-639148-01-[NiHg4]	-2.98129	-2.98172
icsd-108762-01-[Hg4Pt]	-2.98129	-2.98172
icsd-424636-01-[MnGa4]	-2.98129	-2.98172
icsd-246555-10-[Co2Nd]	-2.93607	-2.93534

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.859	7.452	7.452	7.452	90.0	90.0	90.0
DFT	25.125	7.38	7.38	7.38	90.0	90.0	90.0

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

1	2	3	4	5	6
59.5	34.3	34.3	0.0	0.0	0.0
34.3	59.5	34.3	0.0	0.0	0.0
34.3	34.3	59.5	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.403	5.124	5.124	5.913	90.0	90.0	120.0
DFT	22.237	5.105	5.105	5.911	90.0	90.0	120.0

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

1	2	3	4	5	6
91.6	90.2	51.8	0.0	0.0	0.0
90.2	91.6	51.8	0.0	0.0	0.0
51.8	51.8	98.4	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	0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.176	3.518	3.518	4.511	90.0	90.0	120.0
DFT	23.671	3.253	3.253	5.165	90.0	90.0	120.0

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

1	2	3	4	5	6
69.7	60.6	66.0	0.0	0.0	0.0
60.6	69.7	66.0	0.0	0.0	0.0
66.0	66.0	72.9	0.0	0.0	0.0
0.0	0.0	0.0	20.1	0.0	0.0
0.0	0.0	0.0	0.0	20.1	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.387	8.878	8.276	3.006	100.46	99.75	90.52
DFT	21.403	7.718	7.718	3.593	90.0	90.0	90.0

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

1	2	3	4	5	6
133.7	41.2	24.7	-0.1	10.0	-20.7
41.2	111.0	80.7	1.7	-4.9	9.5
24.7	80.7	104.8	4.5	-5.1	19.8
-0.1	1.7	4.5	14.8	-1.2	1.3
10.0	-4.9	-5.1	-1.2	17.1	-2.1
-20.7	9.5	19.8	1.3	-2.1	33.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.011	4.677	4.677	9.515	90.0	90.0	90.0
DFT	25.839	4.788	4.788	9.017	90.0	90.0	90.0

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

1	2	3	4	5	6
56.9	53.8	54.2	0.0	0.0	0.0
53.8	56.9	54.2	0.0	0.0	0.0
54.2	54.2	77.3	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.832	3.626	3.626	3.626	90.0	90.0	90.0
DFT	23.273	3.597	3.597	3.597	90.0	90.0	90.0

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

1	2	3	4	5	6
70.8	73.6	73.6	0.0	0.0	0.0
73.6	70.8	73.6	0.0	0.0	0.0
73.6	73.6	70.8	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.553	4.418	4.418	4.418	90.0	90.0	90.0
DFT	21.727	4.429	4.429	4.429	90.0	90.0	90.0

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

1	2	3	4	5	6
61.3	37.3	37.3	0.0	0.0	0.0
37.3	61.3	37.3	0.0	0.0	0.0
37.3	37.3	61.3	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.579	3.825	3.825	9.259	90.0	90.0	90.0
DFT	22.746	4.095	4.095	8.138	90.0	90.0	90.0

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

1	2	3	4	5	6
-33588.1	33710.8	55.8	0.0	0.0	0.0
33710.8	-33588.1	55.8	0.0	0.0	0.0
55.8	55.8	75.9	0.0	0.0	0.0
0.0	0.0	0.0	-2.4	0.0	0.0
0.0	0.0	0.0	0.0	-2.4	0.0
0.0	0.0	0.0	0.0	0.0	34.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.82	4.918	4.918	17.08	90.0	90.0	90.0
DFT	25.935	4.66	4.66	19.112	90.0	90.0	90.0

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

1	2	3	4	5	6
62.5	49.8	44.9	0.0	0.0	0.0
49.8	62.5	44.9	0.0	0.0	0.0
44.9	44.9	39.1	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	-1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.372	5.799	5.799	5.799	90.0	90.0	90.0
DFT	24.295	5.793	5.793	5.793	90.0	90.0	90.0

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

1	2	3	4	5	6
138.5	24.0	24.0	0.0	0.0	0.0
24.0	138.5	24.0	0.0	0.0	0.0
24.0	24.0	138.5	0.0	0.0	0.0
0.0	0.0	0.0	7.1	0.0	0.0
0.0	0.0	0.0	0.0	7.1	0.0
0.0	0.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.925	10.007	6.589	3.628	90.0	90.0	90.0
DFT	24.031	7.974	7.974	3.779	90.0	90.0	90.0

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

1	2	3	4	5	6
60.7	52.4	50.4	0.0	0.0	0.0
52.4	59.4	44.1	0.0	0.0	0.0
50.4	44.1	54.7	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	14.9	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.875	6.089	11.431	5.028	90.0	90.0	90.0
DFT	21.598	6.248	10.998	5.029	90.0	90.0	90.0

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

1	2	3	4	5	6
62.5	49.7	43.7	0.0	0.0	0.0
49.7	60.5	57.5	0.0	0.0	0.0
43.7	57.5	61.9	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	1.3	0.0
0.0	0.0	0.0	0.0	0.0	-285382.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.752	3.882	14.381	8.303	90.0	90.0	90.0
DFT	25.145	3.374	15.57	8.615	90.0	90.0	90.0

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

1	2	3	4	5	6
27.7	30.9	30.9	0.0	0.0	0.0
30.9	50.4	45.8	0.0	0.0	0.0
30.9	45.8	50.4	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	11.0	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.698	4.333	4.333	8.213	90.0	90.0	90.0
DFT	25.719	4.347	4.347	8.164	90.0	90.0	90.0

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

1	2	3	4	5	6
-37282.1	37390.1	51.9	0.0	0.0	0.0
37390.1	-37300.2	42.9	0.0	0.0	0.0
51.9	42.9	82.1	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	-0.9	0.0
0.0	0.0	0.0	0.0	0.0	32.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.456	6.984	6.984	5.01	90.0	90.0	120.0
DFT	25.616	6.594	6.594	5.442	90.0	90.0	120.0

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

1	2	3	4	5	6
38.2	31.1	39.1	0.0	0.0	0.0
31.1	38.2	39.1	0.0	0.0	0.0
39.1	39.1	49.8	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	0.0	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.004	6.622	6.622	10.957	90.0	90.0	120.0
DFT	25.699	6.635	6.635	10.785	90.0	90.0	120.0

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

1	2	3	4	5	6
-1648.0	-441.0	1195.8	-10936.3	11881.2	-12198.2
-441.0	2677.7	-1128.0	10937.3	-11879.3	-8697.6
1195.8	-1128.0	52.1	0.0	0.0	-16174.0
-10936.3	10937.3	0.0	-0.4	0.0	-3067.3
11881.2	-11879.3	0.0	0.0	-0.4	-8715.3
-12198.2	-8697.6	-16174.0	-3067.3	-8715.3	-9206.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.863	3.149	11.62	11.247	90.0	90.0	90.0
DFT	22.799	3.173	11.417	11.328	90.0	90.0	90.0

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

1	2	3	4	5	6
84.2	45.6	47.9	0.0	0.0	0.0
45.6	59.1	42.1	0.0	0.0	0.0
47.9	42.1	62.1	0.0	0.0	0.0
0.0	0.0	0.0	30.9	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.802	8.32	8.32	3.727	90.0	90.0	90.0
DFT	26.166	8.218	8.218	3.875	90.0	90.0	90.0

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

1	2	3	4	5	6
41.3	26.9	20.6	0.0	0.0	3.4
26.9	41.3	20.6	0.0	0.0	-3.4
20.6	20.6	24.5	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
3.4	-3.4	0.0	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.467	5.978	5.978	8.712	90.0	90.0	120.0
DFT	22.476	5.88	5.88	9.008	90.0	90.0	120.0

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

1	2	3	4	5	6
71.5	57.7	52.5	0.0	0.0	0.0
57.7	71.5	52.5	0.0	0.0	0.0
52.5	52.5	88.2	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.47	5.632	5.632	8.345	90.0	90.0	120.0
DFT	25.24	5.619	5.619	8.309	90.0	90.0	120.0

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

1	2	3	4	5	6
68.0	59.3	39.8	0.0	0.0	0.0
59.3	68.0	39.8	0.0	0.0	0.0
39.8	39.8	75.6	0.0	0.0	0.0
0.0	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.836	7.449	7.449	7.449	90.0	90.0	90.0
DFT	25.492	7.416	7.416	7.416	90.0	90.0	90.0

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

1	2	3	4	5	6
39.8	48.2	48.2	0.0	0.0	0.0
48.2	39.8	48.2	0.0	0.0	0.0
48.2	48.2	39.8	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	8.8	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.088	5.228	5.228	6.359	90.0	90.0	120.0
DFT	24.886	5.246	5.246	6.266	90.0	90.0	120.0

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

1	2	3	4	5	6
68.7	57.3	38.0	0.0	0.0	0.0
57.3	68.7	38.0	0.0	0.0	0.0
38.0	38.0	62.8	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.075	4.707	4.707	4.707	90.0	90.0	90.0
DFT	25.852	4.694	4.694	4.694	90.0	90.0	90.0

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

1	2	3	4	5	6
49.3	44.2	44.2	0.0	0.0	0.0
44.2	49.3	44.2	0.0	0.0	0.0
44.2	44.2	49.3	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.074	3.369	3.369	9.794	90.0	90.0	120.0
DFT	23.817	3.274	3.274	10.264	90.0	90.0	120.0

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

1	2	3	4	5	6
61.2	51.6	61.0	0.0	0.0	0.0
51.6	61.2	61.0	0.0	0.0	0.0
61.0	61.0	76.3	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	4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.774	4.403	4.403	8.984	90.0	90.0	90.0
DFT	21.721	4.34	4.34	9.226	90.0	90.0	90.0

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

1	2	3	4	5	6
60.7	55.5	57.8	0.0	0.0	0.0
55.5	60.7	57.8	0.0	0.0	0.0
57.8	57.8	80.4	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	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.292	7.791	7.791	4.167	90.0	90.0	90.0
DFT	24.704	8.039	8.039	3.822	90.0	90.0	90.0

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

1	2	3	4	5	6
68.3	58.0	50.6	0.0	0.0	0.0
58.0	68.3	50.6	0.0	0.0	0.0
50.6	50.6	58.1	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	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.303	6.213	8.054	7.968	90.0	90.0	130.4
DFT	27.652	6.741	6.741	8.433	90.0	90.0	120.0

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

1	2	3	4	5	6
58.9	39.8	39.6	0.0	0.0	4.5
39.8	56.7	40.0	0.0	0.0	2.4
39.6	40.0	63.2	0.0	0.0	-1.2
0.0	0.0	0.0	27.5	-17.0	0.0
0.0	0.0	0.0	-17.0	22.0	0.0
4.5	2.4	-1.2	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.872	6.395	3.882	8.838	79.45	96.72	106.98
DFT	22.386	5.416	5.416	7.932	90.0	90.0	120.0

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

1	2	3	4	5	6
89.3	47.7	45.8	-4.0	-0.5	-8.6
47.7	72.3	50.7	4.4	-1.2	17.7
45.8	50.7	87.2	-5.2	-2.0	-2.2
-4.0	4.4	-5.2	6.3	0.6	6.8
-0.5	-1.2	-2.0	0.6	8.4	3.1
-8.6	17.7	-2.2	6.8	3.1	28.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.754	7.244	7.244	7.244	90.0	90.0	90.0
DFT	23.476	7.215	7.215	7.215	90.0	90.0	90.0

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

1	2	3	4	5	6
64.6	75.7	75.7	0.0	0.0	0.0
75.7	64.6	75.7	0.0	0.0	0.0
75.7	75.7	64.6	0.0	0.0	0.0
0.0	0.0	0.0	-2.8	0.0	0.0
0.0	0.0	0.0	0.0	-2.8	0.0
0.0	0.0	0.0	0.0	0.0	-2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.664	6.254	6.254	10.232	90.0	90.0	120.0
DFT	21.765	6.311	6.311	10.097	90.0	90.0	120.0

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

1	2	3	4	5	6
63.1	46.0	45.7	0.0	0.0	0.2
46.0	58.2	43.8	0.0	0.0	0.0
45.7	43.8	68.4	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	0.0
0.2	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.785	3.932	3.932	23.578	90.0	90.0	90.0
DFT	22.489	4.013	4.013	22.348	90.0	90.0	90.0

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

1	2	3	4	5	6
71.9	58.7	49.8	0.0	0.0	0.0
58.7	71.9	49.8	0.0	0.0	0.0
49.8	49.8	81.1	0.0	0.0	0.0
0.0	0.0	0.0	-0.7	0.0	0.0
0.0	0.0	0.0	0.0	-0.7	0.0
0.0	0.0	0.0	0.0	0.0	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.608	3.824	3.824	3.228	90.0	90.0	90.0
DFT	23.421	3.759	3.759	3.315	90.0	90.0	90.0

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

1	2	3	4	5	6
70.3	58.0	55.3	0.0	0.0	0.0
58.0	70.3	55.3	0.0	0.0	0.0
55.3	55.3	68.6	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.828	7.042	7.042	7.042	90.0	90.0	90.0
DFT	21.396	6.995	6.995	6.995	90.0	90.0	90.0

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

1	2	3	4	5	6
86.0	79.8	79.8	0.0	0.0	0.0
79.8	86.0	79.8	0.0	0.0	0.0
79.8	79.8	86.0	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	15.9