gtinv-257 (K-Ag-2022-10-13)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
0.6	-0.0114	icsd-73839-10-[Ni3S2]
1.0	0.0	Ag

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]	-2.33909	-2.34022
icsd-97006-10-[InMg2]	-2.18698	-2.18691
icsd-107998-10-[MoNi4]	-2.14789	-2.14781
icsd-42773-10-[IrGe4]	-2.11534	-2.11531
icsd-105521-10-[Al5W]	-2.06661	-2.06651
icsd-150584-10-[Fe13Ge3]	-2.02435	-2.02418
icsd-104506-01-[Ni3Sn]	-1.9802	-1.97994
icsd-625334-01-[Laves(2H)-MgZn2]	-1.9784	-1.97856
icsd-246555-10-[Co2Nd]	-1.96633	-1.96625
icsd-649037-01-[Ni3Ti]	-1.92815	-1.92827
icsd-648748-10-[Pd4Se]	-1.91563	-1.91549
icsd-167735-10-[Ru2B3]	-1.91062	-1.91055
icsd-409859-10-[La2Sb]	-1.90862	-1.90849
icsd-610464-10-[PbClF/Cu2Sb]	-1.90761	-1.90752
icsd-169457-10-[ZrH2]	-1.88735	-1.8874
icsd-58471-01-[CuZr2]	-1.88105	-1.88109
icsd-58607-10-[Au2Ti]	-1.88102	-1.88105
icsd-652553-10-[AlCr2-MoSi2]	-1.88102	-1.88107
icsd-659829-01-[Al2Li3]	-1.86273	-1.86232
icsd-105191-01-[Al3Ti]	-1.85876	-1.85905
icsd-420250-01-[LiPd2Tl]	-1.85876	-1.85905
icsd-59586-01-[Pd5Th3]	-1.84646	-1.84653
icsd-189695-01-[CuHg2Ti]	-1.84601	-1.84623
icsd-188260-10-[Heusler-AlCu2Mn]	-1.84601	-1.84623
icsd-643301-01-[Au3Cd]	-1.84546	-1.84572
icsd-416747-01-[Al3Zr]	-1.84545	-1.84572
icsd-640726-10-[CuSmP2]	-1.84545	-1.84571
icsd-99787-10-[Fe3Pt]	-1.82442	-1.82434
icsd-648572-01-[CuInPt2]	-1.82442	-1.82434
icsd-181127-10-[Auricupride-AuCu3]	-1.82442	-1.82434
icsd-609153-01-[AlPt3]	-1.82442	-1.82419
icsd-69199-01-[U3Si]	-1.82442	-1.82415
icsd-155842-10-[Co5Fe11]	-1.80917	-1.80928
icsd-105726-01-[Pd5Ti3]	-1.80905	-1.80898
icsd-611176-01-[Fe2P]	-1.79673	-1.79754
icsd-16504-01-[CrSi2]	-1.77838	-1.77823
icsd-629380-10-[Al3Os2]	-1.76679	-1.76672
icsd-655706-10-[Cu2Te(HT)]	-1.76512	-1.76488
icsd-103995-01-[Ga3Ti2]	-1.75795	-1.75759
icsd-239-10-[Cu3Se2]	-1.75452	-1.75438
icsd-635208-10-[CoGa3]	-1.7492	-1.74873
icsd-16606-01-[Nb3Te4]	-1.74172	-1.74179
icsd-248490-10-[Pt2Si]	-1.74046	-1.74035
icsd-629406-10-[Cu4Ti3]	-1.72402	-1.72357
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.71496	-1.71505
icsd-262070-01-[AlLi(hP8)]	-1.68837	-1.68818
icsd-635642-01-[Hg5Mn2]	-1.67902	-1.67929
icsd-639879-10-[In5In4]	-1.6774	-1.67773
icsd-55492-01-[BaPt]	-1.67442	-1.67355
icsd-161133-10-[Fe2Si(HT)]	-1.67324	-1.67315
icsd-105948-01-[InNi2]	-1.67324	-1.67315
icsd-69557-10-[CdI2(hP9)]	-1.65649	-1.6563
icsd-185626-10-[Al3Ni2]	-1.65367	-1.65358
icsd-73839-10-[Ni3S2]	-1.62973	-1.62997
icsd-59508-01-[AuCu]	-1.60744	-1.60769
icsd-108707-01-[HgMn]	-1.60744	-1.60769
icsd-633467-01-[FeSe(tP2)]	-1.60744	-1.60769
icsd-106325-01-[BiIn]	-1.60743	-1.60763
icsd-650527-01-[CsCl]	-1.60742	-1.60769
icsd-42428-01-[Fe3Pt]	-1.60741	-1.60744
icsd-102712-01-[CoU]	-1.60676	-1.60654
icsd-618295-01-[MoC1-x]	-1.60465	-1.60467
icsd-639879-01-[In5In4]	-1.5965	-1.59644
icsd-100654-01-[BiSe]	-1.58519	-1.58563
icsd-240119-01-[AlLi]	-1.57879	-1.57875
icsd-103775-01-[NaTl]	-1.57876	-1.57874
icsd-611457-01-[NbAs]	-1.57828	-1.57821
icsd-105636-01-[PbU]	-1.57828	-1.57821
icsd-639227-10-[Si2U3]	-1.57811	-1.57748
icsd-5258-01-[FeSi2]	-1.56741	-1.56699
icsd-181788-01-[NaCl]	-1.5557	-1.5562
icsd-42472-01-[CoO]	-1.5557	-1.55621
icsd-52294-01-[GeTe(supercell)]	-1.55566	-1.55609
icsd-639037-01-[HgIn]	-1.55566	-1.55608
icsd-659806-01-[GeTe(subcell)]	-1.55566	-1.55609
icsd-635060-01-[Fersilicite-FeSi]	-1.55536	-1.5548
icsd-618702-01-[ScTe]	-1.54608	-1.54575
icsd-611618-01-[TiAs]	-1.54608	-1.54575
icsd-644708-01-[WC]	-1.53757	-1.53679
icsd-659856-01-[LiPt]	-1.53756	-1.53678
icsd-626692-01-[Nickeline-NiAs]	-1.53643	-1.53731
icsd-168897-01-[LaI]	-1.53643	-1.53731
icsd-639227-01-[Si2U3]	-1.4966	-1.49651
icsd-629406-01-[Cu4Ti3]	-1.49518	-1.4952
icsd-30446-01-[Fe2B]	-1.47737	-1.47723
icsd-16606-10-[Nb3Te4]	-1.47662	-1.47765
icsd-629380-01-[Al3Os2]	-1.46901	-1.46894
icsd-239-01-[Cu3Se2]	-1.46664	-1.46601
icsd-185626-01-[Al3Ni2]	-1.46611	-1.46595
icsd-103995-10-[Ga3Ti2]	-1.46477	-1.46446
icsd-106786-10-[Hg2Pt]	-1.43888	-1.43883
icsd-105726-10-[Pd5Ti3]	-1.43189	-1.43181
icsd-161109-01-[CoSn]	-1.42509	-1.42432
icsd-59586-10-[Pd5Th3]	-1.41661	-1.41657
icsd-638227-10-[Fluorite-CaF2]	-1.38779	-1.38827
icsd-659829-10-[Al2Li3]	-1.38549	-1.38603
icsd-30446-10-[Fe2B]	-1.38038	-1.38053
icsd-58471-10-[CuZr2]	-1.37058	-1.37046
icsd-652553-01-[AlCr2-MoSi2]	-1.37058	-1.37045
icsd-58607-01-[Au2Ti]	-1.37058	-1.37044
icsd-611176-10-[Fe2P]	-1.37008	-1.36997
icsd-106786-01-[Hg2Pt]	-1.35796	-1.35872
icsd-5258-10-[FeSi2]	-1.35315	-1.35291
icsd-161133-01-[Fe2Si(HT)]	-1.35041	-1.35032
icsd-105948-10-[InNi2]	-1.35041	-1.35032
icsd-248490-01-[Pt2Si]	-1.34495	-1.34468
icsd-169457-01-[ZrH2]	-1.34494	-1.34468
icsd-638227-01-[Fluorite-CaF2]	-1.34487	-1.34469
icsd-409859-01-[La2Sb]	-1.34085	-1.34115
icsd-610464-01-[PbClF/Cu2Sb]	-1.33945	-1.33935
icsd-69557-01-[CdI2(hP9)]	-1.32552	-1.32582
icsd-16504-10-[CrSi2]	-1.30728	-1.30754
icsd-73839-01-[Ni3S2]	-1.3046	-1.30416
icsd-424636-10-[MnGa4]	-1.28366	-1.2835
icsd-108762-10-[Hg4Pt]	-1.28366	-1.2835
icsd-639148-10-[NiHg4]	-1.28366	-1.2835
icsd-155842-01-[Co5Fe11]	-1.28006	-1.27835
icsd-635208-01-[CoGa3]	-1.24887	-1.25409
icsd-635642-10-[Hg5Mn2]	-1.23463	-1.23335
icsd-104506-10-[Ni3Sn]	-1.19995	-1.20005
icsd-260285-10-[UCl3]	-1.19995	-1.20006
icsd-649037-10-[Ni3Ti]	-1.18698	-1.1845
icsd-609153-10-[AlPt3]	-1.18132	-1.18134
icsd-648572-10-[CuInPt2]	-1.18132	-1.18131
icsd-181127-01-[Auricupride-AuCu3]	-1.18132	-1.18131
icsd-99787-01-[Fe3Pt]	-1.18132	-1.18131
icsd-69199-10-[U3Si]	-1.18129	-1.18132
icsd-189695-10-[CuHg2Ti]	-1.17778	-1.17698
icsd-188260-01-[Heusler-AlCu2Mn]	-1.17778	-1.17698
icsd-420250-10-[LiPd2Tl]	-1.17443	-1.17469
icsd-105191-10-[Al3Ti]	-1.17443	-1.17469
icsd-643301-10-[Au3Cd]	-1.1734	-1.17261
icsd-416747-10-[Al3Zr]	-1.17309	-1.17252
icsd-640726-01-[CuSmP2]	-1.17309	-1.17252
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.17225	-1.17257
icsd-42773-01-[IrGe4]	-1.16658	-1.16614
icsd-655706-01-[Cu2Te(HT)]	-1.16637	-1.16687
icsd-648748-01-[Pd4Se]	-1.165	-1.16503
icsd-107998-01-[MoNi4]	-1.16231	-1.16267
icsd-625334-10-[Laves(2H)-MgZn2]	-1.14074	-1.14095
icsd-167735-01-[Ru2B3]	-1.13955	-1.13915
icsd-108762-01-[Hg4Pt]	-1.1325	-1.13248
icsd-424636-01-[MnGa4]	-1.1325	-1.13248
icsd-639148-01-[NiHg4]	-1.1325	-1.13248
icsd-150584-01-[Fe13Ge3]	-1.07519	-1.07551
icsd-105521-01-[Al5W]	-1.03008	-1.03043
icsd-97006-01-[InMg2]	-1.02533	-1.02519
icsd-246555-01-[Co2Nd]	-1.01731	-1.01724
icsd-58745-10-[Fe6Ge6Mg]	-0.84043	-0.8439

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.857	9.244	7.768	7.767	90.0	90.0	90.0
DFT	34.738	8.222	8.222	8.222	90.0	90.0	90.0

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

1	2	3	4	5	6
21.6	5.7	2.7	0.0	0.0	0.0
5.7	28.5	7.7	0.0	0.0	0.0
2.7	7.7	25.4	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	4.6	0.0
0.0	0.0	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.739	6.123	6.123	8.084	90.0	90.0	120.0
DFT	42.83	6.156	6.156	7.829	90.0	90.0	120.0

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

1	2	3	4	5	6
12.2	10.1	5.5	0.0	0.0	0.0
10.1	12.2	5.5	0.0	0.0	0.0
5.5	5.5	13.5	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	2.6	0.0
0.0	0.0	0.0	0.0	0.0	1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.103	4.763	4.763	4.388	90.0	90.0	120.0
DFT	43.501	4.79	4.79	4.379	90.0	90.0	120.0

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

1	2	3	4	5	6
14.8	12.1	10.9	0.0	0.0	0.0
12.1	14.8	10.9	0.0	0.0	0.0
10.9	10.9	26.3	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	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	56.611	11.281	11.281	4.449	90.0	90.0	90.0
DFT	56.177	11.291	11.291	4.406	90.0	90.0	90.0

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

1	2	3	4	5	6
6.0	5.3	3.8	0.0	0.0	1.5
5.3	6.0	3.8	0.0	0.0	-1.5
3.8	3.8	8.8	0.0	0.0	0.0
0.0	0.0	0.0	2.2	0.0	0.0
0.0	0.0	0.0	0.0	2.2	0.0
1.5	-1.5	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.37	4.534	4.534	9.094	90.0	90.0	90.0
DFT	23.297	4.548	4.548	9.009	90.0	90.0	90.0

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

1	2	3	4	5	6
18.8	39.0	27.1	0.0	0.0	0.0
39.0	18.8	27.1	0.0	0.0	0.0
27.1	27.1	43.5	0.0	0.0	0.0
0.0	0.0	0.0	-36.3	0.0	0.0
0.0	0.0	0.0	0.0	-36.2	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.339	4.135	4.135	4.135	90.0	90.0	90.0
DFT	35.513	4.141	4.141	4.141	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	9.5	9.5	0.0	0.0	0.0
9.5	16.1	9.5	0.0	0.0	0.0
9.5	9.5	16.1	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.936	5.806	5.806	5.806	90.0	90.0	90.0
DFT	48.208	5.777	5.777	5.777	90.0	90.0	90.0

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

1	2	3	4	5	6
8.1	4.6	4.6	0.0	0.0	0.0
4.6	8.1	4.6	0.0	0.0	0.0
4.6	4.6	8.1	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	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.346	5.411	5.411	9.498	90.0	90.0	90.0
DFT	46.034	5.406	5.406	9.451	90.0	90.0	90.0

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

1	2	3	4	5	6
11.3	7.9	7.0	0.0	0.0	0.0
7.9	11.3	7.0	0.0	0.0	0.0
7.0	7.0	13.7	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	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.422	4.571	4.571	17.938	90.0	90.0	90.0
DFT	23.368	4.567	4.567	17.927	90.0	90.0	90.0

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

1	2	3	4	5	6
29.5	28.3	-156719.3	0.0	0.0	0.0
28.3	29.5	-107303.2	0.0	0.0	0.0
-156719.3	-107303.2	-327491.5	0.0	30580.6	0.0
0.0	0.0	0.0	143462.9	0.0	0.0
0.0	0.0	30580.6	0.0	143462.9	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.078	6.669	6.669	6.669	90.0	90.0	90.0
DFT	37.143	6.673	6.673	6.673	90.0	90.0	90.0

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

1	2	3	4	5	6
14.4	7.4	7.4	0.0	0.0	0.0
7.4	14.4	7.4	0.0	0.0	0.0
7.4	7.4	14.3	0.0	0.0	0.0
0.0	0.0	0.0	-36.3	0.0	0.0
0.0	0.0	0.0	0.0	-36.5	0.0
0.0	0.0	0.0	0.0	0.0	-36.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.682	8.994	8.994	5.153	90.0	90.0	90.0
DFT	41.309	9.052	9.052	5.041	90.0	90.0	90.0

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

1	2	3	4	5	6
11.9	4.8	5.5	0.0	0.0	0.0
4.8	11.9	5.5	0.0	0.0	0.0
5.5	5.5	10.0	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.104	9.438	9.438	5.404	90.0	90.0	120.0
DFT	47.764	8.416	8.416	6.23	90.0	90.0	120.0

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

1	2	3	4	5	6
5.1	3.2	5.3	0.0	0.0	0.0
3.2	5.1	5.3	0.0	0.0	0.0
5.3	5.3	10.9	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	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.518	3.176	18.346	8.81	90.0	90.0	90.0
DFT	28.322	3.142	18.412	8.812	90.0	90.0	90.0

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

1	2	3	4	5	6
17.8	6.0	11.8	0.0	0.0	0.0
6.0	24.6	14.6	0.0	0.0	0.0
11.8	14.6	48.0	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	-35.7	0.0
0.0	0.0	0.0	0.0	0.0	-12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.134	5.084	5.084	7.228	90.0	90.0	90.0
DFT	30.884	5.08	5.08	7.18	90.0	90.0	90.0

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

1	2	3	4	5	6
43.2	-1.2	12.9	0.0	0.0	0.0
-1.2	43.2	12.9	0.0	0.0	0.0
12.9	12.9	19.5	0.0	0.0	0.0
0.0	0.0	0.0	-26246.8	0.0	0.0
0.0	0.0	0.0	0.0	-26246.8	0.0
0.0	0.0	0.0	0.0	0.0	-0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.015	7.576	7.576	4.669	90.0	90.0	120.0
DFT	28.417	7.503	7.503	4.663	90.0	90.0	120.0

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

1	2	3	4	5	6
19.6	15.2	15.7	0.0	0.0	0.0
15.2	19.6	15.7	0.0	0.0	0.0
15.7	15.7	51.5	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	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.294	7.72	7.72	8.461	90.0	90.0	120.0
DFT	27.342	7.764	7.764	8.38	90.0	90.0	120.0

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

1	2	3	4	5	6
26.5	17.3	29.1	0.0	0.0	0.0
17.3	26.5	29.1	0.0	0.0	0.0
29.1	29.1	48.5	0.0	0.0	0.0
0.0	0.0	0.0	21.3	0.0	0.0
0.0	0.0	0.0	0.0	21.3	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	45.673	9.522	9.522	5.235	90.0	90.0	120.0
DFT	44.732	9.436	9.436	5.221	90.0	90.0	120.0

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

1	2	3	4	5	6
10.2	5.8	6.1	0.0	0.0	0.0
5.8	10.2	6.1	0.0	0.0	0.0
6.1	6.1	11.7	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	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.046	8.579	8.579	2.995	90.0	90.0	90.0
DFT	21.96	8.583	8.583	2.981	90.0	90.0	90.0

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

1	2	3	4	5	6
81.7	31.1	34.8	0.0	0.0	-0.3
31.1	81.7	34.8	0.0	0.0	0.3
34.8	34.8	89.8	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
-0.3	0.3	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.21	13.472	9.082	8.373	90.0	90.0	144.8
DFT	61.583	10.272	10.272	8.087	90.0	90.0	120.0

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

1	2	3	4	5	6
11.7	6.3	4.3	0.0	0.0	-1.3
6.3	7.4	2.9	0.0	0.0	0.7
4.3	2.9	14.7	0.0	0.0	0.0
0.0	0.0	0.0	1.8	1.3	0.0
0.0	0.0	0.0	1.3	1.8	0.0
-1.3	0.7	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.931	9.498	5.768	5.814	90.0	72.18	107.68
DFT	34.148	7.045	7.045	7.149	90.0	90.0	120.0

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

1	2	3	4	5	6
29.0	14.6	17.9	-0.2	0.8	0.4
14.6	31.0	16.7	0.7	0.8	-1.2
17.9	16.7	40.3	1.1	3.4	0.2
-0.2	0.7	1.1	8.4	-0.2	0.5
0.8	0.8	3.4	-0.2	7.7	-0.7
0.4	-1.2	0.2	0.5	-0.7	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.944	7.263	7.263	7.263	90.0	90.0	90.0
DFT	23.85	7.253	7.253	7.253	90.0	90.0	90.0

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

1	2	3	4	5	6
27.7	30.5	30.5	0.0	0.0	0.0
30.5	27.7	30.5	0.0	0.0	0.0
30.5	30.5	27.7	0.0	0.0	0.0
0.0	0.0	0.0	-64.9	0.0	0.0
0.0	0.0	0.0	0.0	-64.8	0.0
0.0	0.0	0.0	0.0	0.0	-64.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.731	6.464	4.833	5.743	90.0	90.0	111.95
DFT	27.712	5.53	5.53	6.278	90.0	90.0	120.0

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

1	2	3	4	5	6
37.6	17.3	11.8	0.0	0.0	7.1
17.3	49.7	28.9	0.0	0.0	-12.9
11.8	28.9	61.2	0.0	0.0	-8.2
0.0	0.0	0.0	19.9	-5.4	0.0
0.0	0.0	0.0	-5.4	8.6	0.0
7.1	-12.9	-8.2	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.553	4.55	4.55	4.55	90.0	90.0	90.0
DFT	23.492	4.546	4.546	4.546	90.0	90.0	90.0

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

1	2	3	4	5	6
33.6	29.0	29.0	0.0	0.0	0.0
29.0	33.6	29.0	0.0	0.0	0.0
29.0	29.0	33.6	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
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.44	4.837	4.837	8.576	90.0	90.0	120.0
DFT	43.954	4.81	4.81	8.774	90.0	90.0	120.0

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

1	2	3	4	5	6
11.2	8.5	7.4	0.0	0.0	0.0
8.5	11.2	7.4	0.0	0.0	0.0
7.4	7.4	22.3	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.501	6.453	6.453	9.126	90.0	90.0	90.0
DFT	46.477	5.979	5.979	10.402	90.0	90.0	90.0

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

1	2	3	4	5	6
10.1	5.4	7.6	0.0	0.0	0.0
5.4	10.1	7.6	0.0	0.0	0.0
7.6	7.6	7.9	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	0.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.564	10.067	10.067	3.115	90.0	90.0	90.0
DFT	31.418	10.094	10.094	3.083	90.0	90.0	90.0

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

1	2	3	4	5	6
13.0	29.1	9.7	0.0	0.0	0.0
29.1	13.0	9.7	0.0	0.0	0.0
9.7	9.7	29.1	0.0	0.0	0.0
0.0	0.0	0.0	-1.4	0.0	0.0
0.0	0.0	0.0	0.0	-1.4	0.0
0.0	0.0	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.337	5.921	5.921	10.015	90.0	90.0	120.0
DFT	25.378	5.925	5.925	10.017	90.0	90.0	120.0

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

1	2	3	4	5	6
52.4	23.0	23.6	0.0	0.0	0.0
23.0	52.4	23.6	0.0	0.0	0.0
23.6	23.6	55.6	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	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.628	6.573	6.573	10.014	90.0	90.0	120.0
DFT	42.794	6.64	6.64	10.088	90.0	90.0	120.0

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

1	2	3	4	5	6
13.4	8.0	1.8	0.0	0.0	0.0
8.0	13.4	1.8	0.0	0.0	0.0
1.8	1.8	14.3	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	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.845	7.903	7.903	7.903	90.0	90.0	90.0
DFT	30.668	7.887	7.887	7.887	90.0	90.0	90.0

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

1	2	3	4	5	6
16.5	14.6	14.6	0.0	0.0	0.0
14.6	16.5	14.6	0.0	0.0	0.0
14.6	14.6	16.5	0.0	0.0	0.0
0.0	0.0	0.0	-48.9	0.0	0.0
0.0	0.0	0.0	0.0	-48.9	0.0
0.0	0.0	0.0	0.0	0.0	-48.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.03	8.283	8.283	12.934	90.0	90.0	120.0
DFT	47.845	8.238	8.238	13.024	90.0	90.0	120.0

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

1	2	3	4	5	6
11.8	5.1	3.5	0.0	0.0	0.1
5.1	11.8	3.5	0.0	0.0	0.0
3.5	3.5	9.0	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.1	0.0	0.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.413	6.018	6.018	21.387	90.0	90.0	90.0
DFT	47.715	5.764	5.764	22.98	90.0	90.0	90.0

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

1	2	3	4	5	6
7.6	5.8	5.3	0.0	0.0	0.0
5.8	7.6	5.3	0.0	0.0	0.0
5.3	5.3	6.0	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.339	4.135	4.135	4.135	90.0	90.0	90.0
DFT	35.47	4.14	4.14	4.14	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	9.5	9.5	0.0	0.0	0.0
9.5	16.1	9.5	0.0	0.0	0.0
9.5	9.5	16.1	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.501	9.126	9.126	9.126	90.0	90.0	90.0
DFT	46.622	9.069	9.069	9.069	90.0	90.0	90.0

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

1	2	3	4	5	6
7.9	7.6	7.6	0.0	0.0	0.0
7.6	7.9	7.6	0.0	0.0	0.0
7.6	7.6	7.9	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	2.4