gtinv-257 (Li-Sr-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
1.0	0.0	Sr

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-625334-10-[Laves(2H)-MgZn2]	-1.60922	-1.60894
icsd-246555-01-[Co2Nd]	-1.60183	-1.60153
icsd-639227-10-[Si2U3]	-1.59724	-1.5966
icsd-30446-01-[Fe2B]	-1.59183	-1.59281
icsd-58607-10-[Au2Ti]	-1.58998	-1.58952
icsd-652553-10-[AlCr2-MoSi2]	-1.58998	-1.58952
icsd-58471-01-[CuZr2]	-1.58997	-1.58952
icsd-105726-01-[Pd5Ti3]	-1.58868	-1.589
icsd-629380-10-[Al3Os2]	-1.58783	-1.58796
icsd-107998-10-[MoNi4]	-1.58727	-1.58809
icsd-650527-01-[CsCl]	-1.58406	-1.58408
icsd-106325-01-[BiIn]	-1.58404	-1.58401
icsd-102712-01-[CoU]	-1.58403	-1.58403
icsd-59508-01-[AuCu]	-1.58391	-1.58385
icsd-108707-01-[HgMn]	-1.58391	-1.58385
icsd-633467-01-[FeSe(tP2)]	-1.58391	-1.58385
icsd-42428-01-[Fe3Pt]	-1.58391	-1.58386
icsd-629406-10-[Cu4Ti3]	-1.58249	-1.58195
icsd-610464-01-[PbClF/Cu2Sb]	-1.58106	-1.58102
icsd-409859-01-[La2Sb]	-1.58097	-1.58101
icsd-58745-10-[Fe6Ge6Mg]	-1.58011	-1.57993
icsd-629406-01-[Cu4Ti3]	-1.57728	-1.57765
icsd-58607-01-[Au2Ti]	-1.57645	-1.57647
icsd-652553-01-[AlCr2-MoSi2]	-1.57644	-1.57646
icsd-58471-10-[CuZr2]	-1.57643	-1.57645
icsd-629380-01-[Al3Os2]	-1.57541	-1.57518
icsd-105726-10-[Pd5Ti3]	-1.57496	-1.57482
icsd-611176-01-[Fe2P]	-1.57133	-1.57269
icsd-59586-10-[Pd5Th3]	-1.56964	-1.56955
icsd-103995-01-[Ga3Ti2]	-1.56941	-1.56964
icsd-97006-10-[InMg2]	-1.56853	-1.5741
icsd-639879-10-[In5In4]	-1.5665	-1.56688
icsd-103995-10-[Ga3Ti2]	-1.56625	-1.56626
icsd-107998-01-[MoNi4]	-1.56616	-1.5663
icsd-648748-01-[Pd4Se]	-1.56379	-1.56371
icsd-260285-10-[UCl3]	-1.56303	-1.56301
icsd-104506-10-[Ni3Sn]	-1.56303	-1.563
icsd-150584-01-[Fe13Ge3]	-1.56272	-1.56287
icsd-639879-01-[In5In4]	-1.55866	-1.55878
icsd-648748-10-[Pd4Se]	-1.55457	-1.55529
icsd-167735-10-[Ru2B3]	-1.552	-1.55215
icsd-105948-01-[InNi2]	-1.55187	-1.5528
icsd-161133-10-[Fe2Si(HT)]	-1.55187	-1.5528
icsd-16606-10-[Nb3Te4]	-1.54693	-1.54628
icsd-185626-01-[Al3Ni2]	-1.54345	-1.54354
icsd-155842-10-[Co5Fe11]	-1.54181	-1.53997
icsd-105521-10-[Al5W]	-1.53981	-1.54102
icsd-150584-10-[Fe13Ge3]	-1.53602	-1.53775
icsd-69199-01-[U3Si]	-1.53498	-1.5351
icsd-649037-01-[Ni3Ti]	-1.53495	-1.53307
icsd-181127-10-[Auricupride-AuCu3]	-1.53493	-1.535
icsd-99787-10-[Fe3Pt]	-1.53493	-1.53499
icsd-648572-01-[CuInPt2]	-1.53493	-1.535
icsd-609153-01-[AlPt3]	-1.53493	-1.535
icsd-105521-01-[Al5W]	-1.5344	-1.53457
icsd-30446-10-[Fe2B]	-1.53372	-1.53372
icsd-649037-10-[Ni3Ti]	-1.5335	-1.53419
icsd-409859-10-[La2Sb]	-1.53277	-1.53284
icsd-42773-10-[IrGe4]	-1.53255	-1.53154
icsd-260285-01-[UCl3]	-1.5325	-1.53369
icsd-104506-01-[Ni3Sn]	-1.5325	-1.53368
icsd-188260-01-[Heusler-AlCu2Mn]	-1.5296	-1.52901
icsd-189695-10-[CuHg2Ti]	-1.5296	-1.52901
icsd-420250-10-[LiPd2Tl]	-1.5294	-1.52957
icsd-105191-10-[Al3Ti]	-1.52939	-1.52957
icsd-416747-01-[Al3Zr]	-1.52933	-1.52876
icsd-643301-01-[Au3Cd]	-1.52933	-1.52876
icsd-640726-10-[CuSmP2]	-1.52933	-1.52876
icsd-610464-10-[PbClF/Cu2Sb]	-1.52902	-1.53001
icsd-155842-01-[Co5Fe11]	-1.52593	-1.52467
icsd-635060-01-[Fersilicite-FeSi]	-1.52586	-1.52533
icsd-659829-10-[Al2Li3]	-1.52343	-1.52283
icsd-42773-01-[IrGe4]	-1.52217	-1.52208
icsd-420250-01-[LiPd2Tl]	-1.52111	-1.52106
icsd-105191-01-[Al3Ti]	-1.52101	-1.52098
icsd-643301-10-[Au3Cd]	-1.5189	-1.52288
icsd-640726-01-[CuSmP2]	-1.5189	-1.52287
icsd-416747-10-[Al3Zr]	-1.5189	-1.52287
icsd-16504-10-[CrSi2]	-1.51774	-1.51753
icsd-635208-10-[CoGa3]	-1.51735	-1.52586
icsd-105948-10-[InNi2]	-1.51451	-1.51453
icsd-161133-01-[Fe2Si(HT)]	-1.51451	-1.51453
icsd-239-01-[Cu3Se2]	-1.51374	-1.51374
icsd-105636-01-[PbU]	-1.51272	-1.51263
icsd-611457-01-[NbAs]	-1.51271	-1.51268
icsd-189695-01-[CuHg2Ti]	-1.51175	-1.50875
icsd-188260-10-[Heusler-AlCu2Mn]	-1.51175	-1.50875
icsd-97006-01-[InMg2]	-1.51158	-1.51177
icsd-618295-01-[MoC1-x]	-1.50975	-1.50967
icsd-16606-01-[Nb3Te4]	-1.50842	-1.51252
icsd-59586-01-[Pd5Th3]	-1.50446	-1.50453
icsd-69557-10-[CdI2(hP9)]	-1.49963	-1.49934
icsd-69199-10-[U3Si]	-1.49878	-1.49898
icsd-99787-01-[Fe3Pt]	-1.49865	-1.49886
icsd-609153-10-[AlPt3]	-1.49857	-1.49874
icsd-648572-10-[CuInPt2]	-1.49851	-1.49872
icsd-181127-01-[Auricupride-AuCu3]	-1.49851	-1.49872
icsd-185626-10-[Al3Ni2]	-1.49725	-1.49662
icsd-106786-01-[Hg2Pt]	-1.49534	-1.49543
icsd-16504-01-[CrSi2]	-1.49271	-1.49209
icsd-239-10-[Cu3Se2]	-1.4909	-1.49083
icsd-635642-10-[Hg5Mn2]	-1.48627	-1.48615
icsd-73839-10-[Ni3S2]	-1.4848	-1.48286
icsd-69557-01-[CdI2(hP9)]	-1.47858	-1.47856
icsd-161109-01-[CoSn]	-1.46999	-1.47122
icsd-644708-01-[WC]	-1.4668	-1.46673
icsd-659856-01-[LiPt]	-1.46678	-1.46672
icsd-100654-01-[BiSe]	-1.46311	-1.46276
icsd-659829-01-[Al2Li3]	-1.46212	-1.45939
icsd-55492-01-[BaPt]	-1.46085	-1.46077
icsd-635642-01-[Hg5Mn2]	-1.45801	-1.45807
icsd-167735-01-[Ru2B3]	-1.45676	-1.45688
icsd-611176-10-[Fe2P]	-1.45542	-1.45964
icsd-626692-01-[Nickeline-NiAs]	-1.45485	-1.45415
icsd-168897-01-[LaI]	-1.45485	-1.45415
icsd-5258-01-[FeSi2]	-1.45283	-1.45277
icsd-611618-01-[TiAs]	-1.45218	-1.45209
icsd-618702-01-[ScTe]	-1.45217	-1.45209
icsd-659806-01-[GeTe(subcell)]	-1.45062	-1.45033
icsd-639037-01-[HgIn]	-1.45062	-1.45033
icsd-52294-01-[GeTe(supercell)]	-1.45062	-1.45033
icsd-106786-10-[Hg2Pt]	-1.44203	-1.44186
icsd-240119-01-[AlLi]	-1.43293	-1.43295
icsd-103775-01-[NaTl]	-1.43293	-1.43293
icsd-639227-01-[Si2U3]	-1.4292	-1.42875
icsd-638227-10-[Fluorite-CaF2]	-1.42695	-1.42728
icsd-248490-10-[Pt2Si]	-1.42695	-1.42728
icsd-169457-10-[ZrH2]	-1.42694	-1.42727
icsd-58745-01-[Fe6Ge6Mg]	-1.4205	-1.43719
icsd-42472-01-[CoO]	-1.39755	-1.39746
icsd-181788-01-[NaCl]	-1.39755	-1.39747
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.38693	-1.38669
icsd-5258-10-[FeSi2]	-1.37201	-1.37189
icsd-73839-01-[Ni3S2]	-1.3679	-1.36795
icsd-262070-01-[AlLi(hP8)]	-1.35521	-1.35514
icsd-424636-10-[MnGa4]	-1.34208	-1.34274
icsd-108762-10-[Hg4Pt]	-1.34208	-1.34274
icsd-639148-10-[NiHg4]	-1.34208	-1.34274
icsd-169457-01-[ZrH2]	-1.31734	-1.31746
icsd-635208-01-[CoGa3]	-1.31394	-1.31403
icsd-655706-01-[Cu2Te(HT)]	-1.30962	-1.30963
icsd-655706-10-[Cu2Te(HT)]	-1.27191	-1.27215
icsd-625334-01-[Laves(2H)-MgZn2]	-1.23762	-1.23762
icsd-246555-10-[Co2Nd]	-1.2354	-1.23551
icsd-248490-01-[Pt2Si]	-1.16608	-1.16599
icsd-638227-01-[Fluorite-CaF2]	-1.16606	-1.16607
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.09019	-1.09212
icsd-639148-01-[NiHg4]	-0.97606	-0.97601
icsd-424636-01-[MnGa4]	-0.97606	-0.97601
icsd-108762-01-[Hg4Pt]	-0.97606	-0.97601

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.004	4.236	4.236	4.236	90.0	90.0	90.0
DFT	37.815	4.229	4.229	4.229	90.0	90.0	90.0

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

1	2	3	4	5	6
22.6	16.2	16.2	0.0	0.0	0.0
16.2	22.6	16.2	0.0	0.0	0.0
16.2	16.2	22.6	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.888	6.694	4.703	6.695	90.0	90.0	110.57
DFT	33.492	5.811	5.811	6.871	90.0	90.0	120.0

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

1	2	3	4	5	6
31.9	14.5	10.5	0.0	0.0	0.8
14.5	25.1	14.4	0.0	0.0	2.2
10.5	14.4	28.1	0.0	0.0	-1.7
0.0	0.0	0.0	9.7	-2.4	0.0
0.0	0.0	0.0	-2.4	4.1	0.0
0.8	2.2	-1.7	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.004	4.236	4.236	4.236	90.0	90.0	90.0
DFT	40.246	4.136	4.136	5.433	90.0	90.0	120.0

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

1	2	3	4	5	6
22.6	16.2	16.2	0.0	0.0	0.0
16.2	22.6	16.2	0.0	0.0	0.0
16.2	16.2	22.6	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.043	8.231	8.231	3.992	90.0	90.0	90.0
DFT	27.341	8.368	8.368	3.905	90.0	90.0	90.0

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

1	2	3	4	5	6
20.2	10.1	12.8	0.0	0.0	0.1
10.1	20.2	12.8	0.0	0.0	-0.1
12.8	12.8	15.1	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.1	-0.1	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.42	5.664	5.664	11.826	90.0	90.0	90.0
DFT	47.23	5.622	5.622	11.954	90.0	90.0	90.0

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

1	2	3	4	5	6
14.1	25.3	19.5	0.0	0.0	0.0
25.3	14.1	19.5	0.0	0.0	0.0
19.5	19.5	23.1	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	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.004	4.236	4.236	4.236	90.0	90.0	90.0
DFT	37.87	4.231	4.231	4.231	90.0	90.0	90.0

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

1	2	3	4	5	6
22.6	16.2	16.2	0.0	0.0	0.0
16.2	22.6	16.2	0.0	0.0	0.0
16.2	16.2	22.6	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.527	5.015	5.015	5.015	90.0	90.0	90.0
DFT	31.179	4.996	4.996	4.996	90.0	90.0	90.0

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

1	2	3	4	5	6
10.3	13.5	13.5	0.0	0.0	0.0
13.5	10.3	13.5	0.0	0.0	0.0
13.5	13.5	10.3	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 (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.883	4.858	4.858	8.362	90.0	90.0	90.0
DFT	32.672	4.812	4.812	8.465	90.0	90.0	90.0

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

1	2	3	4	5	6
18.6	14.5	16.3	0.0	0.0	0.0
14.5	18.6	16.3	0.0	0.0	0.0
16.3	16.3	22.4	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	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.57	4.426	6.551	25.7	90.0	90.0	90.0
DFT	47.046	5.628	5.628	23.764	90.0	90.0	90.0

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

1	2	3	4	5	6
20.4	13.1	16.1	0.0	0.0	0.0
13.1	27.8	11.6	0.0	0.0	0.0
16.1	11.6	29.1	0.0	0.0	0.0
0.0	0.0	0.0	-1.1	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.843	6.773	6.773	6.773	90.0	90.0	90.0
DFT	38.758	6.768	6.768	6.768	90.0	90.0	90.0

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

1	2	3	4	5	6
27.3	22.1	22.1	0.0	0.0	0.0
22.1	27.3	22.1	0.0	0.0	0.0
22.1	22.1	27.3	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	-1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.307	7.608	11.076	4.19	90.0	90.0	90.0
DFT	37.451	9.563	9.563	4.095	90.0	90.0	90.0

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

1	2	3	4	5	6
23.4	14.9	12.3	0.0	0.0	0.0
14.9	30.4	10.4	0.0	0.0	0.0
12.3	10.4	28.9	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	6.3	0.0
0.0	0.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.306	7.623	6.946	5.144	90.0	90.0	117.1
DFT	30.264	7.327	7.327	5.208	90.0	90.0	120.0

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

1	2	3	4	5	6
22.8	12.4	15.7	0.0	0.0	-2.0
12.4	24.6	16.6	0.0	0.0	0.8
15.7	16.6	22.2	0.0	0.0	-0.7
0.0	0.0	0.0	7.0	1.1	0.0
0.0	0.0	0.0	1.1	8.6	0.0
-2.0	0.8	-0.7	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.96	4.598	17.068	9.854	90.0	90.0	90.0
DFT	44.372	4.81	16.984	9.776	90.0	90.0	90.0

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

1	2	3	4	5	6
26.7	21.4	21.4	0.0	0.0	0.0
21.4	29.5	19.4	0.0	0.0	0.0
21.4	19.4	29.5	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	10.3	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.42	5.233	5.233	9.514	90.0	90.0	90.0
DFT	45.051	5.322	5.322	9.544	90.0	90.0	90.0

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

1	2	3	4	5	6
25.3	23.0	17.5	0.0	0.0	0.0
23.0	25.3	17.5	0.0	0.0	0.0
17.5	17.5	33.8	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
0.0	0.0	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.407	8.172	8.172	5.715	90.0	90.0	103.42
DFT	46.959	8.108	8.108	6.598	90.0	90.0	120.0

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

1	2	3	4	5	6
30.4	13.7	20.3	0.0	0.0	-0.3
13.7	29.6	20.3	0.0	0.0	-1.4
20.3	20.3	22.9	0.0	0.0	0.0
0.0	0.0	0.0	9.5	1.2	0.0
0.0	0.0	0.0	1.2	8.9	0.0
-0.3	-1.4	0.0	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.228	7.934	7.934	12.587	90.0	90.0	107.49
DFT	47.005	8.111	8.111	13.201	90.0	90.0	120.0

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

1	2	3	4	5	6
31.4	10.6	10.8	0.0	0.0	-0.6
10.6	28.1	13.4	0.0	0.0	-4.6
10.8	13.4	24.8	0.0	0.0	4.2
0.0	0.0	0.0	7.7	3.5	0.0
0.0	0.0	0.0	3.5	5.4	0.0
-0.6	-4.6	4.2	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.948	8.4	12.079	4.205	90.0	90.0	135.97
DFT	32.567	9.491	9.491	3.758	90.0	90.0	120.0

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

1	2	3	4	5	6
24.4	14.1	12.3	0.0	0.0	-4.3
14.1	23.9	12.5	0.0	0.0	-3.8
12.3	12.5	20.7	0.0	0.0	2.7
0.0	0.0	0.0	5.5	3.0	0.0
0.0	0.0	0.0	3.0	5.3	0.0
-4.3	-3.8	2.7	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.307	10.499	10.499	4.292	90.0	90.0	90.0
DFT	48.262	10.541	10.541	4.344	90.0	90.0	90.0

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

1	2	3	4	5	6
25.4	11.7	12.7	0.0	0.0	3.6
11.7	25.4	12.7	0.0	0.0	-3.6
12.7	12.7	22.4	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
3.6	-3.6	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.651	6.486	6.486	10.425	90.0	90.0	120.0
DFT	31.903	6.463	6.463	10.582	90.0	90.0	120.0

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

1	2	3	4	5	6
30.7	17.7	16.5	0.0	0.0	0.0
17.7	30.7	16.5	0.0	0.0	0.0
16.5	16.5	31.7	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.752	6.878	6.878	9.831	90.0	90.0	120.0
DFT	44.853	6.874	6.874	9.865	90.0	90.0	120.0

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

1	2	3	4	5	6
27.0	21.8	11.6	0.0	0.0	0.0
21.8	27.0	11.6	0.0	0.0	0.0
11.6	11.6	32.8	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	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.833	9.147	9.147	9.147	90.0	90.0	90.0
DFT	47.186	9.106	9.106	9.106	90.0	90.0	90.0

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

1	2	3	4	5	6
15.6	16.6	16.6	0.0	0.0	0.0
16.6	15.6	16.6	0.0	0.0	0.0
16.6	16.6	15.6	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.86	6.256	6.256	7.763	90.0	90.0	120.0
DFT	44.115	6.268	6.268	7.779	90.0	90.0	120.0

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

1	2	3	4	5	6
20.5	19.1	15.3	0.0	0.0	0.0
19.1	20.5	15.3	0.0	0.0	0.0
15.3	15.3	41.3	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	5.3	0.0
0.0	0.0	0.0	0.0	0.0	0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.028	5.73	5.73	5.73	90.0	90.0	90.0
DFT	46.819	5.721	5.721	5.721	90.0	90.0	90.0

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

1	2	3	4	5	6
18.9	20.0	20.0	0.0	0.0	0.0
20.0	18.9	20.0	0.0	0.0	0.0
20.0	20.0	18.9	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	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.004	4.236	4.236	8.472	90.0	90.0	90.0
DFT	40.621	4.097	4.097	11.176	90.0	90.0	120.0

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

1	2	3	4	5	6
22.6	16.2	16.2	0.0	0.0	0.0
16.2	22.6	16.2	0.0	0.0	0.0
16.2	16.2	22.6	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.138	5.041	5.041	9.487	90.0	90.0	90.0
DFT	29.818	4.831	4.831	10.22	90.0	90.0	90.0

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

1	2	3	4	5	6
14.0	18.2	14.9	0.0	0.0	0.0
18.2	14.0	14.9	0.0	0.0	0.0
14.9	14.9	19.2	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
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.041	9.472	9.472	4.574	90.0	90.0	90.0
DFT	41.429	9.413	9.413	4.676	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	19.0	20.4	0.0	0.0	0.0
19.0	30.1	20.4	0.0	0.0	0.0
20.4	20.4	26.5	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	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.461	7.066	7.066	12.615	90.0	90.0	120.0
DFT	53.275	7.764	7.764	12.246	90.0	90.0	120.0

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

1	2	3	4	5	6
24.6	16.8	15.6	0.0	0.0	0.0
16.8	24.6	15.6	0.0	0.0	0.0
15.6	15.6	29.0	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	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	32.686	6.19	6.19	8.866	90.0	90.0	120.0
DFT	32.832	6.199	6.199	8.879	90.0	90.0	120.0

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

1	2	3	4	5	6
19.1	18.5	10.0	0.0	0.0	0.0
18.5	19.1	10.0	0.0	0.0	0.0
10.0	10.0	22.9	0.0	0.0	0.0
0.0	0.0	0.0	-0.1	0.0	0.0
0.0	0.0	0.0	0.0	-0.1	0.0
0.0	0.0	0.0	0.0	0.0	0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.832	8.533	8.533	8.533	90.0	90.0	90.0
DFT	38.407	8.502	8.502	8.502	90.0	90.0	90.0

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

1	2	3	4	5	6
7.0	14.5	14.5	0.0	0.0	0.0
14.5	7.0	14.5	0.0	0.0	0.0
14.5	14.5	7.0	0.0	0.0	0.0
0.0	0.0	0.0	-1.1	0.0	0.0
0.0	0.0	0.0	0.0	-1.1	0.0
0.0	0.0	0.0	0.0	0.0	-1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.273	7.289	7.289	10.528	90.0	90.0	120.0
DFT	30.28	7.298	7.298	10.504	90.0	90.0	120.0

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

1	2	3	4	5	6
14.8	12.7	12.9	0.0	0.0	0.0
12.7	14.8	12.9	0.0	0.0	0.0
12.9	12.9	24.6	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	1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.289	5.157	5.157	18.221	90.0	90.0	90.0
DFT	30.324	5.084	5.084	18.769	90.0	90.0	90.0

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

1	2	3	4	5	6
18.4	18.0	14.3	0.0	0.0	0.0
18.0	18.4	14.3	0.0	0.0	0.0
14.3	14.3	13.9	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	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.004	4.236	4.236	4.236	90.0	90.0	90.0
DFT	37.743	4.209	4.209	4.26	90.0	90.0	90.0

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

1	2	3	4	5	6
22.6	16.2	16.2	0.0	0.0	0.0
16.2	22.6	16.2	0.0	0.0	0.0
16.2	16.2	22.6	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.799	7.812	7.812	7.812	90.0	90.0	90.0
DFT	29.833	7.815	7.815	7.815	90.0	90.0	90.0

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

1	2	3	4	5	6
24.0	23.7	23.7	0.0	0.0	0.0
23.7	24.0	23.7	0.0	0.0	0.0
23.7	23.7	24.0	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	-0.3