gtinv-722 (Si-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	Si
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-167735-01-[Ru2B3]	-3.92924	-3.93303
icsd-58745-10-[Fe6Ge6Mg]	-3.91162	-3.90922
icsd-42773-01-[IrGe4]	-3.88859	-3.89817
icsd-648748-01-[Pd4Se]	-3.87025	-3.87854
icsd-97006-01-[InMg2]	-3.83835	-3.83992
icsd-107998-01-[MoNi4]	-3.8193	-3.82275
icsd-610464-01-[PbClF/Cu2Sb]	-3.81624	-3.81931
icsd-16504-10-[CrSi2]	-3.79202	-3.79312
icsd-649037-10-[Ni3Ti]	-3.78968	-3.7996
icsd-150584-01-[Fe13Ge3]	-3.76529	-3.76516
icsd-69557-01-[CdI2(hP9)]	-3.75129	-3.75168
icsd-106786-01-[Hg2Pt]	-3.74971	-3.74854
icsd-611176-10-[Fe2P]	-3.74086	-3.74939
icsd-239-01-[Cu3Se2]	-3.73153	-3.73202
icsd-409859-01-[La2Sb]	-3.73051	-3.73065
icsd-659829-10-[Al2Li3]	-3.7274	-3.71968
icsd-104506-10-[Ni3Sn]	-3.72412	-3.72458
icsd-260285-10-[UCl3]	-3.72372	-3.72438
icsd-105521-01-[Al5W]	-3.72204	-3.7181
icsd-69199-10-[U3Si]	-3.71737	-3.70056
icsd-58471-10-[CuZr2]	-3.70823	-3.70702
icsd-652553-01-[AlCr2-MoSi2]	-3.70822	-3.70702
icsd-58607-01-[Au2Ti]	-3.70821	-3.70701
icsd-59586-10-[Pd5Th3]	-3.69605	-3.69994
icsd-639879-01-[In5In4]	-3.69091	-3.69256
icsd-635642-10-[Hg5Mn2]	-3.68458	-3.71297
icsd-185626-01-[Al3Ni2]	-3.67262	-3.69153
icsd-625334-10-[Laves(2H)-MgZn2]	-3.65916	-3.65354
icsd-246555-01-[Co2Nd]	-3.64377	-3.6504
icsd-105726-10-[Pd5Ti3]	-3.62685	-3.62949
icsd-629380-01-[Al3Os2]	-3.62596	-3.62704
icsd-103995-10-[Ga3Ti2]	-3.62473	-3.62724
icsd-30446-10-[Fe2B]	-3.62283	-3.62605
icsd-629406-01-[Cu4Ti3]	-3.6208	-3.62636
icsd-155842-01-[Co5Fe11]	-3.61458	-3.61401
icsd-655706-01-[Cu2Te(HT)]	-3.59843	-3.59719
icsd-189695-10-[CuHg2Ti]	-3.59414	-3.60439
icsd-188260-01-[Heusler-AlCu2Mn]	-3.59414	-3.60439
icsd-643301-10-[Au3Cd]	-3.58951	-3.58316
icsd-640726-01-[CuSmP2]	-3.58942	-3.58311
icsd-416747-10-[Al3Zr]	-3.5894	-3.58311
icsd-420250-10-[LiPd2Tl]	-3.58749	-3.58963
icsd-105191-10-[Al3Ti]	-3.58745	-3.58963
icsd-100654-01-[BiSe]	-3.57998	-3.57743
icsd-181127-01-[Auricupride-AuCu3]	-3.57986	-3.58377
icsd-648572-10-[CuInPt2]	-3.57986	-3.58377
icsd-99787-01-[Fe3Pt]	-3.57986	-3.58374
icsd-609153-10-[AlPt3]	-3.57938	-3.5842
icsd-73839-01-[Ni3S2]	-3.57352	-3.55339
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.55932	-3.55929
icsd-659829-01-[Al2Li3]	-3.53585	-3.54368
icsd-102712-01-[CoU]	-3.52841	-3.52969
icsd-42472-01-[CoO]	-3.5215	-3.52114
icsd-181788-01-[NaCl]	-3.52149	-3.52119
icsd-659806-01-[GeTe(subcell)]	-3.52116	-3.52153
icsd-639037-01-[HgIn]	-3.52116	-3.52153
icsd-635060-01-[Fersilicite-FeSi]	-3.52108	-3.52106
icsd-169457-01-[ZrH2]	-3.51808	-3.50026
icsd-161133-01-[Fe2Si(HT)]	-3.5061	-3.50861
icsd-105948-10-[InNi2]	-3.5061	-3.50861
icsd-16606-10-[Nb3Te4]	-3.50316	-3.51798
icsd-168897-01-[LaI]	-3.50249	-3.51125
icsd-626692-01-[Nickeline-NiAs]	-3.50173	-3.51136
icsd-16606-01-[Nb3Te4]	-3.50054	-3.51877
icsd-5258-10-[FeSi2]	-3.49486	-3.49545
icsd-635208-01-[CoGa3]	-3.48499	-3.48191
icsd-55492-01-[BaPt]	-3.46786	-3.47657
icsd-629406-10-[Cu4Ti3]	-3.46427	-3.4673
icsd-239-10-[Cu3Se2]	-3.45582	-3.45638
icsd-639879-10-[In5In4]	-3.43437	-3.47162
icsd-639227-01-[Si2U3]	-3.42556	-3.41701
icsd-639227-10-[Si2U3]	-3.42458	-3.42264
icsd-618295-01-[MoC1-x]	-3.41637	-3.4203
icsd-650527-01-[CsCl]	-3.40182	-3.402
icsd-42428-01-[Fe3Pt]	-3.40178	-3.402
icsd-185626-10-[Al3Ni2]	-3.40081	-3.4157
icsd-633467-01-[FeSe(tP2)]	-3.40004	-3.39936
icsd-59508-01-[AuCu]	-3.4	-3.39935
icsd-108707-01-[HgMn]	-3.39999	-3.39935
icsd-106325-01-[BiIn]	-3.39985	-3.39892
icsd-69557-10-[CdI2(hP9)]	-3.39275	-3.39446
icsd-161109-01-[CoSn]	-3.38198	-3.38518
icsd-629380-10-[Al3Os2]	-3.37634	-3.36282
icsd-30446-01-[Fe2B]	-3.37199	-3.36782
icsd-103995-01-[Ga3Ti2]	-3.36786	-3.37441
icsd-105726-01-[Pd5Ti3]	-3.3643	-3.35825
icsd-611457-01-[NbAs]	-3.36429	-3.37303
icsd-105636-01-[PbU]	-3.36428	-3.37303
icsd-73839-10-[Ni3S2]	-3.36019	-3.36196
icsd-248490-01-[Pt2Si]	-3.34521	-3.34249
icsd-638227-01-[Fluorite-CaF2]	-3.34518	-3.34302
icsd-58607-10-[Au2Ti]	-3.34223	-3.34904
icsd-58471-01-[CuZr2]	-3.3422	-3.34913
icsd-169457-10-[ZrH2]	-3.34219	-3.33975
icsd-652553-10-[AlCr2-MoSi2]	-3.34218	-3.34907
icsd-248490-10-[Pt2Si]	-3.34154	-3.33944
icsd-638227-10-[Fluorite-CaF2]	-3.34144	-3.33961
icsd-611176-01-[Fe2P]	-3.34019	-3.34673
icsd-103775-01-[NaTl]	-3.33538	-3.34633
icsd-240119-01-[AlLi]	-3.33528	-3.34574
icsd-611618-01-[TiAs]	-3.33223	-3.33008
icsd-618702-01-[ScTe]	-3.33222	-3.33008
icsd-644708-01-[WC]	-3.33091	-3.33094
icsd-659856-01-[LiPt]	-3.33084	-3.33095
icsd-52294-01-[GeTe(supercell)]	-3.32933	-3.33004
icsd-59586-01-[Pd5Th3]	-3.32465	-3.31252
icsd-655706-10-[Cu2Te(HT)]	-3.32385	-3.32286
icsd-610464-10-[PbClF/Cu2Sb]	-3.31418	-3.29502
icsd-5258-01-[FeSi2]	-3.30835	-3.31604
icsd-409859-10-[La2Sb]	-3.30729	-3.3089
icsd-161133-10-[Fe2Si(HT)]	-3.30674	-3.30756
icsd-105948-01-[InNi2]	-3.30673	-3.30756
icsd-106786-10-[Hg2Pt]	-3.29952	-3.31008
icsd-648748-10-[Pd4Se]	-3.27538	-3.26489
icsd-16504-01-[CrSi2]	-3.27349	-3.26638
icsd-107998-10-[MoNi4]	-3.26229	-3.28104
icsd-262070-01-[AlLi(hP8)]	-3.25977	-3.24971
icsd-635642-01-[Hg5Mn2]	-3.25799	-3.26512
icsd-155842-10-[Co5Fe11]	-3.25698	-3.26209
icsd-635208-10-[CoGa3]	-3.24905	-3.2351
icsd-42773-10-[IrGe4]	-3.24541	-3.26315
icsd-104506-01-[Ni3Sn]	-3.23422	-3.22864
icsd-260285-01-[UCl3]	-3.23403	-3.22921
icsd-167735-10-[Ru2B3]	-3.23203	-3.24983
icsd-649037-01-[Ni3Ti]	-3.22681	-3.21989
icsd-420250-01-[LiPd2Tl]	-3.22184	-3.21587
icsd-105191-01-[Al3Ti]	-3.22183	-3.21587
icsd-189695-01-[CuHg2Ti]	-3.22139	-3.21415
icsd-188260-10-[Heusler-AlCu2Mn]	-3.22114	-3.21416
icsd-643301-01-[Au3Cd]	-3.21907	-3.2164
icsd-640726-10-[CuSmP2]	-3.21904	-3.2164
icsd-416747-01-[Al3Zr]	-3.219	-3.2164
icsd-150584-10-[Fe13Ge3]	-3.21456	-3.19012
icsd-609153-01-[AlPt3]	-3.21373	-3.21664
icsd-69199-01-[U3Si]	-3.21373	-3.21671
icsd-648572-01-[CuInPt2]	-3.21368	-3.21667
icsd-99787-10-[Fe3Pt]	-3.21368	-3.21667
icsd-181127-10-[Auricupride-AuCu3]	-3.21368	-3.21667
icsd-97006-10-[InMg2]	-3.19116	-3.18574
icsd-105521-10-[Al5W]	-3.17631	-3.17692
icsd-424636-01-[MnGa4]	-3.17315	-3.17304
icsd-639148-01-[NiHg4]	-3.17315	-3.17304
icsd-108762-01-[Hg4Pt]	-3.17315	-3.17304
icsd-424636-10-[MnGa4]	-3.17115	-3.17203
icsd-108762-10-[Hg4Pt]	-3.17114	-3.17203
icsd-639148-10-[NiHg4]	-3.17114	-3.17203
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.15203	-3.13668
icsd-625334-01-[Laves(2H)-MgZn2]	-3.15048	-3.14962
icsd-58745-01-[Fe6Ge6Mg]	-3.04519	-3.04053
icsd-246555-10-[Co2Nd]	-2.91697	-2.92006

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.948	7.263	7.263	7.263	90.0	90.0	90.0
DFT	24.265	7.295	7.295	7.295	90.0	90.0	90.0

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

1	2	3	4	5	6
80.0	50.9	50.9	0.0	0.0	0.0
50.9	80.0	50.9	0.0	0.0	0.0
50.9	50.9	80.0	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.238	6.435	3.567	5.234	90.0	90.0	106.09
DFT	19.65	4.934	4.934	5.592	90.0	90.0	120.0

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

1	2	3	4	5	6
76.9	44.7	44.6	2.7	33783.8	3.8
44.7	90.8	50.3	0.0	10601.8	-7.1
44.6	50.3	66.4	-2.3	38483.8	2.1
2.7	0.0	-2.3	22.5	-5203.8	-0.9
33783.8	10601.8	38483.8	-5203.8	-36038.5	7290.2
3.8	-7.1	2.1	-0.9	7290.2	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.834	3.887	3.887	3.643	90.0	90.0	120.0
DFT	21.889	3.244	3.244	4.803	90.0	90.0	120.0

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

1	2	3	4	5	6
57.3	33.9	15.9	0.0	0.0	0.0
33.9	57.3	15.9	0.0	0.0	0.0
15.9	15.9	36.4	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
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.912	7.643	7.643	2.724	90.0	90.0	90.0
DFT	17.734	7.316	7.316	3.313	90.0	90.0	90.0

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

1	2	3	4	5	6
108.0	35.8	31.4	0.0	0.0	-11.9
35.8	128.5	34.5	0.0	0.0	13.0
31.4	34.5	138.9	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
-11.9	13.0	0.0	0.0	0.0	37.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.856	4.741	4.741	8.847	90.0	90.0	90.0
DFT	24.968	4.53	4.53	9.733	90.0	90.0	90.0

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

1	2	3	4	5	6
55.1	59.1	57.8	0.0	0.0	0.0
59.1	55.1	57.8	0.0	0.0	0.0
57.8	57.8	63.5	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.238	3.489	3.489	3.489	90.0	90.0	90.0
DFT	21.34	3.495	3.495	3.495	90.0	90.0	90.0

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

1	2	3	4	5	6
77.3	62.3	62.3	0.0	0.0	0.0
62.3	77.3	62.3	0.0	0.0	0.0
62.3	62.3	77.3	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.335	4.186	4.186	4.186	90.0	90.0	90.0
DFT	18.482	4.197	4.197	4.197	90.0	90.0	90.0

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

1	2	3	4	5	6
15.2	7.8	7.8	0.0	0.0	0.0
7.8	15.2	7.8	0.0	0.0	0.0
7.8	7.8	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 (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.095	4.324	4.324	7.731	90.0	90.0	90.0
DFT	24.657	4.239	4.239	8.234	90.0	90.0	90.0

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

1	2	3	4	5	6
69.6	33.4	22.5	0.0	0.0	0.0
33.4	69.6	22.5	0.0	0.0	0.0
22.5	22.5	50.1	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	37.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.9	4.608	4.608	18.762	90.0	90.0	90.0
DFT	25.009	4.539	4.539	19.427	90.0	90.0	90.0

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

1	2	3	4	5	6
53.6	59.9	52.3	0.0	0.0	0.0
59.9	53.6	52.3	-0.1	0.0	0.0
52.3	52.3	57.4	0.0	0.0	0.0
0.0	-0.1	0.0	7282.2	0.0	0.0
0.0	0.0	0.0	0.0	7282.2	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.875	5.677	5.677	5.677	90.0	90.0	90.0
DFT	22.607	5.655	5.655	5.655	90.0	90.0	90.0

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

1	2	3	4	5	6
148.4	41.9	41.9	0.0	0.0	0.0
41.9	148.4	41.9	0.0	0.0	0.0
41.9	41.9	148.4	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.792	7.826	7.826	3.885	90.0	90.0	90.0
DFT	22.1	7.711	7.711	3.717	90.0	90.0	90.0

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

1	2	3	4	5	6
56.5	67.5	33.5	0.0	0.0	0.0
67.5	56.5	33.5	0.0	0.0	0.0
33.5	33.5	64.4	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
0.0	0.0	0.0	0.0	0.0	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.485	7.658	11.517	3.578	90.0	90.0	81.09
DFT	19.015	6.462	11.343	4.15	90.0	90.0	90.0

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

1	2	3	4	5	6
81.3	46.6	49.3	0.0	0.0	3.5
46.6	62.9	46.2	0.0	0.0	1.2
49.3	46.2	109.2	0.0	0.0	-0.7
0.0	0.0	0.0	6.5	9.8	0.0
0.0	0.0	0.0	9.8	28.3	0.0
3.5	1.2	-0.7	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.213	3.672	14.784	8.638	104.59	90.0	90.0
DFT	24.2	3.997	14.127	7.715	90.0	90.0	90.0

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

1	2	3	4	5	6
59.9	43.8	41.8	-1.1	0.0	0.0
43.8	63.2	40.3	-4.1	0.0	0.0
41.8	40.3	69.7	7.2	0.0	0.0
-1.1	-4.1	7.2	16.2	0.0	0.0
0.0	0.0	0.0	0.0	8.1	4.9
0.0	0.0	0.0	0.0	4.9	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.066	4.247	4.247	8.007	90.0	90.0	90.0
DFT	24.407	4.241	4.241	8.141	90.0	90.0	90.0

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

1	2	3	4	5	6
-175521.4	175666.1	52.5	0.0	0.0	0.0
175666.1	-175521.4	52.5	0.0	0.0	0.0
52.5	52.5	82.0	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	41.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.943	8.985	6.834	4.415	90.0	90.0	130.04
DFT	24.714	6.534	6.534	5.347	90.0	90.0	120.0

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

1	2	3	4	5	6
43.0	43.0	43.2	0.0	0.0	-0.7
43.0	66.4	45.0	0.0	0.0	1.0
43.2	45.0	71.1	0.0	0.0	0.1
0.0	0.0	0.0	5.7	2.9	0.0
0.0	0.0	0.0	2.9	23.8	0.0
-0.7	1.0	0.1	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.552	9.601	7.027	8.622	90.0	90.0	133.09
DFT	24.881	6.561	6.561	10.678	90.0	90.0	120.0

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

1	2	3	4	5	6
40.8	34.6	43.7	0.0	0.0	0.0
34.6	60.8	41.7	0.0	0.0	0.0
43.7	41.7	63.4	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	14.4	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.986	3.286	9.866	12.208	90.0	90.0	90.0
DFT	21.193	3.43	10.249	10.851	90.0	90.0	90.0

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

1	2	3	4	5	6
90.4	55.5	20755.8	0.0	0.0	0.0
55.5	95.6	70389.3	0.0	0.0	0.0
20755.8	70389.3	-28739.0	-39172.0	0.0	0.0
0.0	0.0	-39172.0	-174370.6	0.0	0.0
0.0	0.0	0.0	0.0	12.1	-0.7
0.0	0.0	0.0	0.0	-0.7	38.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.625	8.575	8.575	3.621	90.0	90.0	90.0
DFT	25.878	8.285	8.285	3.77	90.0	90.0	90.0

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

1	2	3	4	5	6
56.9	43.9	42.1	0.0	0.0	0.0
43.9	56.9	42.1	0.0	0.0	0.0
42.1	42.1	79.3	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	25.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.178	4.844	6.016	9.076	90.0	90.0	113.74
DFT	18.887	5.479	5.479	8.719	90.0	90.0	120.0

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

1	2	3	4	5	6
103.3	61.5	62.8	0.0	0.0	0.0
61.5	59.1	39.7	0.0	0.0	0.0
62.8	39.7	104.2	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	30.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.412	6.39	4.216	9.009	90.0	90.0	109.56
DFT	24.024	5.546	5.546	8.116	90.0	90.0	120.0

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

1	2	3	4	5	6
93.9	51.2	36.9	0.0	0.0	-18.1
51.2	97.6	46.0	0.0	0.0	13.4
36.9	46.0	81.7	0.0	0.0	-4.3
0.0	0.0	0.0	12.0	-0.1	0.0
0.0	0.0	0.0	-0.1	6.8	0.0
-18.1	13.4	-4.3	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.332	7.401	7.401	7.401	90.0	90.0	90.0
DFT	24.573	7.326	7.326	7.326	90.0	90.0	90.0

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

1	2	3	4	5	6
47.6	41.0	41.0	0.0	0.0	0.0
41.0	47.6	41.0	0.0	0.0	0.0
41.0	41.0	47.6	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	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.257	5.257	5.257	6.08	90.0	90.0	120.0
DFT	23.599	5.149	5.149	6.167	90.0	90.0	120.0

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

1	2	3	4	5	6
74.3	67.0	41.2	0.0	0.0	0.0
67.0	74.3	41.2	0.0	0.0	0.0
41.2	41.2	89.3	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.746	4.626	4.626	4.626	90.0	90.0	90.0
DFT	25.015	4.642	4.642	4.642	90.0	90.0	90.0

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

1	2	3	4	5	6
66.5	53.7	53.7	0.0	0.0	0.0
53.7	66.5	53.7	0.0	0.0	0.0
53.7	53.7	66.5	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	16.3	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.919	4.132	4.132	5.659	90.0	90.0	120.0
DFT	23.166	4.116	4.116	6.314	90.0	90.0	120.0

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

1	2	3	4	5	6
170.0	60.6	88.7	0.0	0.0	0.0
60.6	170.0	88.7	0.0	0.0	0.0
88.7	88.7	143.3	0.0	0.0	0.0
0.0	0.0	0.0	65.8	0.0	0.0
0.0	0.0	0.0	0.0	65.8	0.0
0.0	0.0	0.0	0.0	0.0	54.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.739	4.444	4.444	7.591	90.0	90.0	90.0
DFT	18.513	4.003	4.003	9.245	90.0	90.0	90.0

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

1	2	3	4	5	6
86.3	102.4	82.7	0.0	0.0	0.0
102.4	86.3	82.7	0.0	0.0	0.0
82.7	82.7	110.2	0.0	0.0	0.0
0.0	0.0	0.0	-66.0	0.0	0.0
0.0	0.0	0.0	0.0	-65.6	0.0
0.0	0.0	0.0	0.0	0.0	-6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.46	7.74	7.74	4.082	90.0	90.0	90.0
DFT	23.157	7.634	7.634	3.974	90.0	90.0	90.0

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

1	2	3	4	5	6
70.4	63.0	64.8	0.0	0.0	0.0
63.0	70.4	64.8	0.0	0.0	0.0
64.8	64.8	78.7	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	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.273	7.393	7.393	6.408	90.0	90.0	120.0
DFT	31.2	8.639	8.639	5.792	90.0	90.0	120.0

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

1	2	3	4	5	6
57.6	49.8	44.0	0.0	0.0	0.0
49.8	57.6	44.0	0.0	0.0	0.0
44.0	44.0	60.8	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	10.0	0.0
0.0	0.0	0.0	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.49	7.216	7.216	4.489	90.0	90.0	120.0
DFT	22.425	7.257	7.257	4.425	90.0	90.0	120.0

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

1	2	3	4	5	6
193.6	101.2	90.3	0.0	0.0	0.0
101.2	193.6	90.3	0.0	0.0	0.0
90.3	90.3	145.2	0.0	0.0	0.0
0.0	0.0	0.0	38.1	0.0	0.0
0.0	0.0	0.0	0.0	38.1	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.881	7.048	7.048	7.048	90.0	90.0	90.0
DFT	21.645	7.023	7.023	7.023	90.0	90.0	90.0

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

1	2	3	4	5	6
70.5	82.0	82.0	0.0	0.0	0.0
82.0	70.5	82.0	0.0	0.0	0.0
82.0	82.0	70.5	0.0	0.0	0.0
0.0	0.0	0.0	-165.1	0.0	0.0
0.0	0.0	0.0	0.0	-165.2	0.0
0.0	0.0	0.0	0.0	0.0	-165.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.969	7.04	7.04	7.071	90.0	90.0	120.0
DFT	19.524	7.223	7.223	6.914	90.0	90.0	120.0

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

1	2	3	4	5	6
68.4	53.2	54.5	0.0	0.0	0.0
53.2	68.4	54.5	0.0	0.0	0.0
54.5	54.5	100.0	0.0	0.0	0.0
0.0	0.0	0.0	41.8	0.0	0.0
0.0	0.0	0.0	0.0	41.8	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.842	3.689	3.689	22.148	90.0	90.0	90.0
DFT	18.504	4.157	4.157	17.132	90.0	90.0	90.0

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

1	2	3	4	5	6
110.9	50.3	46.4	0.0	0.0	0.0
50.3	110.9	46.4	0.0	0.0	0.0
46.4	46.4	81.4	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
0.0	0.0	0.0	0.0	0.0	29.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.238	3.489	3.489	3.489	90.0	90.0	90.0
DFT	21.413	3.434	3.434	3.631	90.0	90.0	90.0

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

1	2	3	4	5	6
77.3	62.3	62.3	0.0	0.0	0.0
62.3	77.3	62.3	0.0	0.0	0.0
62.3	62.3	77.3	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.675	6.685	6.685	6.685	90.0	90.0	90.0
DFT	18.252	6.634	6.634	6.634	90.0	90.0	90.0

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

1	2	3	4	5	6
99.7	121.8	121.8	0.0	0.0	0.0
121.8	99.7	121.8	0.0	0.0	0.0
121.8	121.8	99.7	0.0	0.0	0.0
0.0	0.0	0.0	-58.6	0.0	0.0
0.0	0.0	0.0	0.0	-58.6	0.0
0.0	0.0	0.0	0.0	0.0	-58.6