gtinv-257 (Na-In-2022-06-17)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Na
0.4	-0.1234	icsd-659829-10-[Al2Li3]
0.4	-0.1234	icsd-73839-01-[Ni3S2]
0.4444	-0.1364	icsd-639879-01-[In5In4]
0.5	-0.1515	icsd-103775-01-[NaTl]
0.5	-0.1515	icsd-240119-01-[AlLi]
0.5	-0.1515	icsd-105636-01-[PbU]
0.5	-0.1515	icsd-611457-01-[NbAs]
0.6667	-0.1243	icsd-655706-10-[Cu2Te(HT)]
0.75	-0.0987	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.0987	icsd-609153-01-[AlPt3]
0.75	-0.0987	icsd-69199-01-[U3Si]
0.75	-0.0987	icsd-99787-10-[Fe3Pt]
0.75	-0.0987	icsd-648572-01-[CuInPt2]
1.0	0.0	In

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]	-2.21547	-2.2177
icsd-97006-10-[InMg2]	-2.2056	-2.20619
icsd-105521-10-[Al5W]	-2.17617	-2.17613
icsd-107998-10-[MoNi4]	-2.156	-2.15633
icsd-150584-10-[Fe13Ge3]	-2.15017	-2.15128
icsd-181127-10-[Auricupride-AuCu3]	-2.11966	-2.1189
icsd-99787-10-[Fe3Pt]	-2.11966	-2.1189
icsd-648572-01-[CuInPt2]	-2.11966	-2.1189
icsd-69199-01-[U3Si]	-2.11966	-2.11942
icsd-609153-01-[AlPt3]	-2.11966	-2.11909
icsd-649037-01-[Ni3Ti]	-2.11705	-2.11864
icsd-260285-01-[UCl3]	-2.11632	-2.11631
icsd-104506-01-[Ni3Sn]	-2.11631	-2.11611
icsd-416747-01-[Al3Zr]	-2.11592	-2.11564
icsd-643301-01-[Au3Cd]	-2.11592	-2.11564
icsd-640726-10-[CuSmP2]	-2.11592	-2.11564
icsd-420250-01-[LiPd2Tl]	-2.11181	-2.11161
icsd-105191-01-[Al3Ti]	-2.11181	-2.11161
icsd-42773-10-[IrGe4]	-2.10378	-2.10263
icsd-189695-01-[CuHg2Ti]	-2.09445	-2.09187
icsd-188260-10-[Heusler-AlCu2Mn]	-2.09445	-2.09187
icsd-648748-10-[Pd4Se]	-2.06195	-2.06196
icsd-167735-10-[Ru2B3]	-2.05399	-2.05366
icsd-155842-10-[Co5Fe11]	-2.04587	-2.0447
icsd-652553-10-[AlCr2-MoSi2]	-2.03544	-2.03682
icsd-58471-01-[CuZr2]	-2.03541	-2.03683
icsd-58607-10-[Au2Ti]	-2.03541	-2.03683
icsd-625334-01-[Laves(2H)-MgZn2]	-2.03013	-2.03034
icsd-610464-10-[PbClF/Cu2Sb]	-2.01853	-2.01868
icsd-635642-01-[Hg5Mn2]	-2.01009	-2.01307
icsd-246555-10-[Co2Nd]	-2.00354	-2.00314
icsd-409859-10-[La2Sb]	-2.00038	-2.0005
icsd-611176-01-[Fe2P]	-2.00029	-1.99896
icsd-16504-01-[CrSi2]	-1.9903	-1.99006
icsd-105948-01-[InNi2]	-1.97908	-1.97944
icsd-161133-10-[Fe2Si(HT)]	-1.97908	-1.97944
icsd-105726-01-[Pd5Ti3]	-1.97681	-1.97783
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.96909	-1.96923
icsd-69557-10-[CdI2(hP9)]	-1.96207	-1.96194
icsd-5258-01-[FeSi2]	-1.95225	-1.95197
icsd-629380-10-[Al3Os2]	-1.9416	-1.94157
icsd-103995-01-[Ga3Ti2]	-1.9399	-1.94003
icsd-659829-01-[Al2Li3]	-1.93783	-1.93682
icsd-59586-01-[Pd5Th3]	-1.92645	-1.92668
icsd-16606-01-[Nb3Te4]	-1.9009	-1.90145
icsd-639879-10-[In5In4]	-1.89893	-1.89904
icsd-629406-10-[Cu4Ti3]	-1.89418	-1.89492
icsd-635208-10-[CoGa3]	-1.89262	-1.89091
icsd-655706-10-[Cu2Te(HT)]	-1.87493	-1.87489
icsd-30446-01-[Fe2B]	-1.86353	-1.86337
icsd-240119-01-[AlLi]	-1.86164	-1.86173
icsd-103775-01-[NaTl]	-1.86164	-1.86147
icsd-105636-01-[PbU]	-1.86164	-1.86173
icsd-611457-01-[NbAs]	-1.86164	-1.86173
icsd-239-10-[Cu3Se2]	-1.85761	-1.85735
icsd-424636-10-[MnGa4]	-1.84974	-1.84977
icsd-108762-10-[Hg4Pt]	-1.84974	-1.84976
icsd-639148-10-[NiHg4]	-1.84974	-1.84976
icsd-262070-01-[AlLi(hP8)]	-1.84088	-1.84102
icsd-639227-10-[Si2U3]	-1.81345	-1.8134
icsd-42428-01-[Fe3Pt]	-1.81092	-1.81123
icsd-106325-01-[BiIn]	-1.8109	-1.81126
icsd-108707-01-[HgMn]	-1.81082	-1.81055
icsd-59508-01-[AuCu]	-1.81082	-1.81055
icsd-633467-01-[FeSe(tP2)]	-1.81082	-1.81054
icsd-102712-01-[CoU]	-1.80133	-1.80056
icsd-618295-01-[MoC1-x]	-1.79261	-1.79273
icsd-73839-10-[Ni3S2]	-1.79045	-1.79002
icsd-650527-01-[CsCl]	-1.78042	-1.78056
icsd-639879-01-[In5In4]	-1.77702	-1.77712
icsd-659856-01-[LiPt]	-1.77349	-1.7734
icsd-644708-01-[WC]	-1.77349	-1.77339
icsd-626692-01-[Nickeline-NiAs]	-1.77232	-1.77243
icsd-168897-01-[LaI]	-1.77231	-1.77242
icsd-611618-01-[TiAs]	-1.77196	-1.77194
icsd-618702-01-[ScTe]	-1.77195	-1.77194
icsd-639037-01-[HgIn]	-1.77131	-1.77156
icsd-659806-01-[GeTe(subcell)]	-1.77131	-1.77156
icsd-52294-01-[GeTe(supercell)]	-1.77131	-1.77156
icsd-106786-10-[Hg2Pt]	-1.76635	-1.76629
icsd-100654-01-[BiSe]	-1.76432	-1.76447
icsd-185626-10-[Al3Ni2]	-1.76349	-1.76347
icsd-635060-01-[Fersilicite-FeSi]	-1.75998	-1.75971
icsd-169457-10-[ZrH2]	-1.75699	-1.75683
icsd-248490-10-[Pt2Si]	-1.75696	-1.75681
icsd-638227-10-[Fluorite-CaF2]	-1.75696	-1.75721
icsd-16606-10-[Nb3Te4]	-1.72757	-1.72717
icsd-659829-10-[Al2Li3]	-1.70904	-1.70931
icsd-629406-01-[Cu4Ti3]	-1.694	-1.69405
icsd-103995-10-[Ga3Ti2]	-1.67212	-1.67231
icsd-629380-01-[Al3Os2]	-1.65574	-1.6556
icsd-55492-01-[BaPt]	-1.65494	-1.65521
icsd-639227-01-[Si2U3]	-1.65388	-1.65413
icsd-185626-01-[Al3Ni2]	-1.65067	-1.65068
icsd-105726-10-[Pd5Ti3]	-1.62165	-1.62174
icsd-59586-10-[Pd5Th3]	-1.6191	-1.61903
icsd-30446-10-[Fe2B]	-1.58143	-1.58234
icsd-611176-10-[Fe2P]	-1.58031	-1.58019
icsd-239-01-[Cu3Se2]	-1.56813	-1.56826
icsd-58607-01-[Au2Ti]	-1.5634	-1.56328
icsd-652553-01-[AlCr2-MoSi2]	-1.56337	-1.56327
icsd-58471-10-[CuZr2]	-1.56336	-1.56326
icsd-42472-01-[CoO]	-1.56077	-1.56035
icsd-181788-01-[NaCl]	-1.56077	-1.56046
icsd-16504-10-[CrSi2]	-1.55165	-1.55219
icsd-105948-10-[InNi2]	-1.54321	-1.5433
icsd-161133-01-[Fe2Si(HT)]	-1.54321	-1.5433
icsd-161109-01-[CoSn]	-1.53856	-1.53864
icsd-5258-10-[FeSi2]	-1.53515	-1.53514
icsd-69557-01-[CdI2(hP9)]	-1.53409	-1.53419
icsd-155842-01-[Co5Fe11]	-1.52607	-1.52661
icsd-106786-01-[Hg2Pt]	-1.51639	-1.51881
icsd-635642-10-[Hg5Mn2]	-1.50807	-1.50624
icsd-409859-01-[La2Sb]	-1.50389	-1.50403
icsd-655706-01-[Cu2Te(HT)]	-1.49961	-1.49893
icsd-610464-01-[PbClF/Cu2Sb]	-1.48676	-1.48683
icsd-73839-01-[Ni3S2]	-1.48072	-1.48081
icsd-625334-10-[Laves(2H)-MgZn2]	-1.46687	-1.46688
icsd-420250-10-[LiPd2Tl]	-1.46044	-1.46045
icsd-105191-10-[Al3Ti]	-1.46044	-1.46045
icsd-104506-10-[Ni3Sn]	-1.45643	-1.45702
icsd-260285-10-[UCl3]	-1.45643	-1.45702
icsd-189695-10-[CuHg2Ti]	-1.45623	-1.45581
icsd-188260-01-[Heusler-AlCu2Mn]	-1.45623	-1.45581
icsd-649037-10-[Ni3Ti]	-1.45573	-1.45257
icsd-643301-10-[Au3Cd]	-1.45513	-1.45627
icsd-416747-10-[Al3Zr]	-1.45512	-1.45626
icsd-640726-01-[CuSmP2]	-1.45512	-1.45626
icsd-609153-10-[AlPt3]	-1.45142	-1.45146
icsd-648572-10-[CuInPt2]	-1.45142	-1.45157
icsd-181127-01-[Auricupride-AuCu3]	-1.45142	-1.45157
icsd-99787-01-[Fe3Pt]	-1.45141	-1.45156
icsd-69199-10-[U3Si]	-1.45126	-1.45128
icsd-635208-01-[CoGa3]	-1.43989	-1.43908
icsd-246555-01-[Co2Nd]	-1.43613	-1.43632
icsd-638227-01-[Fluorite-CaF2]	-1.40238	-1.40228
icsd-248490-01-[Pt2Si]	-1.40238	-1.40227
icsd-169457-01-[ZrH2]	-1.40238	-1.40226
icsd-107998-01-[MoNi4]	-1.39025	-1.39027
icsd-150584-01-[Fe13Ge3]	-1.3591	-1.35884
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.35505	-1.35515
icsd-648748-01-[Pd4Se]	-1.35329	-1.35322
icsd-167735-01-[Ru2B3]	-1.35056	-1.35058
icsd-42773-01-[IrGe4]	-1.34309	-1.34249
icsd-105521-01-[Al5W]	-1.33404	-1.33439
icsd-639148-01-[NiHg4]	-1.28289	-1.28274
icsd-108762-01-[Hg4Pt]	-1.28289	-1.28274
icsd-424636-01-[MnGa4]	-1.28289	-1.28274
icsd-97006-01-[InMg2]	-1.24139	-1.24286
icsd-58745-10-[Fe6Ge6Mg]	-1.11631	-1.11791

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.411	7.598	7.598	7.598	90.0	90.0	90.0
DFT	27.548	7.61	7.61	7.61	90.0	90.0	90.0

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

1	2	3	4	5	6
24.4	19.0	19.0	0.0	0.0	0.0
19.0	24.4	19.0	0.0	0.0	0.0
19.0	19.0	24.4	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	29.952	5.558	5.558	6.717	90.0	90.0	120.0
DFT	29.886	5.555	5.555	6.709	90.0	90.0	120.0

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

1	2	3	4	5	6
34.6	18.3	10.3	0.0	0.0	0.0
18.3	34.6	10.3	0.0	0.0	0.0
10.3	10.3	25.7	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	1.7	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.264	3.285	3.285	5.052	90.0	90.0	90.0
DFT	28.089	3.446	3.446	5.463	90.0	90.0	120.0

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

1	2	3	4	5	6
34.4	17.1	18.1	0.0	0.0	0.0
17.1	34.4	18.1	0.0	0.0	0.0
18.1	18.1	33.9	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	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.21	7.849	7.849	5.067	90.0	90.0	90.0
DFT	31.06	7.876	7.876	5.007	90.0	90.0	90.0

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

1	2	3	4	5	6
17.8	8.3	10.8	0.0	0.0	-4.0
8.3	17.8	10.8	0.0	0.0	4.0
10.8	10.8	16.2	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
-4.0	4.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.638	4.746	4.746	9.463	90.0	90.0	90.0
DFT	26.666	4.707	4.707	9.63	90.0	90.0	90.0

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

1	2	3	4	5	6
41.6	29.6	28.8	0.0	0.0	0.0
29.6	41.6	28.8	0.0	0.0	0.0
28.8	28.8	44.5	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.24	3.791	3.791	3.791	90.0	90.0	90.0
DFT	27.207	3.789	3.789	3.789	90.0	90.0	90.0

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

1	2	3	4	5	6
18.5	15.0	15.0	0.0	0.0	0.0
15.0	18.5	15.0	0.0	0.0	0.0
15.0	15.0	18.5	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.418	4.955	4.955	4.955	90.0	90.0	90.0
DFT	30.516	4.961	4.961	4.961	90.0	90.0	90.0

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

1	2	3	4	5	6
13.9	8.7	8.7	0.0	0.0	0.0
8.7	13.9	8.7	0.0	0.0	0.0
8.7	8.7	13.9	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.594	5.537	3.237	9.574	90.0	90.0	90.0
DFT	31.712	4.607	4.607	8.964	90.0	90.0	90.0

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

1	2	3	4	5	6
39.8	11.3	15.1	0.0	0.0	0.0
11.3	37.7	10.3	0.0	0.0	0.0
15.1	10.3	41.4	0.0	0.0	0.0
0.0	0.0	0.0	898.3	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.527	4.739	4.739	18.9	90.0	90.0	90.0
DFT	26.522	4.752	4.752	18.793	90.0	90.0	90.0

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

1	2	3	4	5	6
42.9	26.7	26.3	0.0	0.0	0.0
26.7	42.9	26.3	0.0	0.0	0.0
26.3	26.3	44.0	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.191	6.087	6.087	6.087	90.0	90.0	90.0
DFT	28.193	6.087	6.087	6.087	90.0	90.0	90.0

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

1	2	3	4	5	6
-20.1	48.4	48.4	0.0	0.0	0.0
48.4	-20.1	48.4	0.0	0.0	0.0
48.4	48.4	-20.1	0.0	0.0	0.0
0.0	0.0	0.0	-13.6	0.0	0.0
0.0	0.0	0.0	0.0	-13.6	0.0
0.0	0.0	0.0	0.0	0.0	-13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.071	9.152	9.152	3.59	90.0	90.0	90.0
DFT	29.91	9.276	9.276	3.476	90.0	90.0	90.0

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

1	2	3	4	5	6
27.0	18.5	15.4	0.0	0.0	0.0
18.5	27.0	15.4	0.0	0.0	0.0
15.4	15.4	21.8	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.711	7.035	7.035	5.733	90.0	90.0	120.0
DFT	30.609	6.986	6.986	5.793	90.0	90.0	120.0

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

1	2	3	4	5	6
19.7	12.0	12.5	0.0	0.0	0.0
12.0	19.7	12.5	0.0	0.0	0.0
12.5	12.5	34.1	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	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.578	3.403	16.332	8.931	90.0	90.0	90.0
DFT	27.597	3.404	16.385	8.907	90.0	90.0	90.0

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

1	2	3	4	5	6
29.8	21.1	19.6	0.0	0.0	0.0
21.1	39.3	18.4	0.0	0.0	0.0
19.6	18.4	44.0	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	4.0	0.0
0.0	0.0	0.0	0.0	0.0	-0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.905	4.628	4.628	8.099	90.0	90.0	90.0
DFT	29.076	4.56	4.56	8.391	90.0	90.0	90.0

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

1	2	3	4	5	6
27.3	18.7	21.5	0.0	0.0	0.0
18.7	27.3	21.5	0.0	0.0	0.0
21.5	21.5	43.1	0.0	0.0	0.0
0.0	0.0	0.0	6.5	0.0	0.0
0.0	0.0	0.0	0.0	6.5	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.601	6.728	6.728	5.428	90.0	90.0	120.0
DFT	26.734	6.776	6.776	5.379	90.0	90.0	120.0

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

1	2	3	4	5	6
46.5	27.6	25.3	0.0	0.0	0.0
27.6	46.5	25.3	0.0	0.0	0.0
25.3	25.3	45.1	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.368	6.712	6.712	10.812	90.0	90.0	120.0
DFT	26.585	6.712	6.712	10.901	90.0	90.0	120.0

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

1	2	3	4	5	6
47.2	25.5	24.9	0.0	0.0	0.0
25.5	47.2	24.9	0.0	0.0	0.0
24.9	24.9	45.5	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.609	9.559	9.559	3.254	90.0	90.0	120.0
DFT	29.124	9.6	9.6	3.284	90.0	90.0	120.0

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

1	2	3	4	5	6
38.2	14.5	11.8	0.0	0.0	0.0
14.5	38.2	11.8	0.0	0.0	0.0
11.8	11.8	37.2	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	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.185	7.509	7.509	4.821	90.0	90.0	90.0
DFT	26.943	7.584	7.584	4.685	90.0	90.0	90.0

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

1	2	3	4	5	6
42.0	34.0	33.3	0.0	0.0	-4.2
34.0	42.0	33.3	0.0	0.0	4.2
33.3	33.3	37.2	0.0	0.0	0.0
0.0	0.0	0.0	8.7	0.0	0.0
0.0	0.0	0.0	0.0	8.7	0.0
-4.2	4.2	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.269	6.665	6.665	9.129	90.0	90.0	120.0
DFT	29.314	6.678	6.678	9.108	90.0	90.0	120.0

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

1	2	3	4	5	6
17.0	10.5	8.3	-0.5	1.4	0.2
10.5	23.9	10.3	-24888.0	1.2	-18919.7
8.3	10.3	33.1	24888.0	14369.1	1.6
-0.5	-24888.0	24888.0	49781.3	39259.1	-24888.0
1.4	1.2	14369.1	39259.1	28741.2	-14369.1
0.2	-18919.7	1.6	-24888.0	-14369.1	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.106	5.748	5.748	8.526	90.0	90.0	120.0
DFT	27.215	5.714	5.714	8.663	90.0	90.0	120.0

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

1	2	3	4	5	6
39.0	22.7	22.2	0.0	0.0	0.0
22.7	39.0	22.2	0.0	0.0	0.0
22.2	22.2	47.6	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	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.011	7.561	7.561	7.561	90.0	90.0	90.0
DFT	26.98	7.558	7.558	7.558	90.0	90.0	90.0

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

1	2	3	4	5	6
35.7	35.8	35.8	0.0	0.0	0.0
35.8	35.7	35.8	0.0	0.0	0.0
35.8	35.8	35.7	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.885	5.349	5.349	6.509	90.0	90.0	120.0
DFT	27.036	5.366	5.366	6.505	90.0	90.0	120.0

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

1	2	3	4	5	6
34.4	31.5	21.7	0.0	0.0	0.0
31.5	34.4	21.7	0.0	0.0	0.0
21.7	21.7	66.7	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	3.5	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.473	4.731	4.731	4.731	90.0	90.0	90.0
DFT	26.473	4.731	4.731	4.731	90.0	90.0	90.0

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

1	2	3	4	5	6
45.6	26.3	26.3	0.0	0.0	0.0
26.3	45.6	26.3	0.0	0.0	0.0
26.3	26.3	45.6	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.262	3.456	3.456	10.926	90.0	90.0	120.0
DFT	28.178	3.448	3.448	10.95	90.0	90.0	120.0

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

1	2	3	4	5	6
31.3	28.4	8.0	0.0	0.0	0.0
28.4	31.3	8.0	0.0	0.0	0.0
8.0	8.0	45.3	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	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.8	4.963	4.963	9.678	90.0	90.0	90.0
DFT	29.99	4.9	4.9	9.994	90.0	90.0	90.0

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

1	2	3	4	5	6
18.7	10.4	13.1	0.0	0.0	0.0
10.4	18.7	13.1	0.0	0.0	0.0
13.1	13.1	19.7	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.233	11.209	7.605	3.429	90.0	90.0	90.0
DFT	28.392	8.926	8.926	3.563	90.0	90.0	90.0

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

1	2	3	4	5	6
38.4	14.3	11.7	0.0	0.0	0.0
14.3	47.9	17.4	0.0	0.0	0.0
11.7	17.4	31.4	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	7.6	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.118	6.257	6.257	9.951	90.0	90.0	120.0
DFT	28.422	6.397	6.397	9.623	90.0	90.0	120.0

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

1	2	3	4	5	6
46.4	20.9	20.2	0.0	0.0	0.0
20.9	46.4	20.2	0.0	0.0	0.0
20.2	20.2	44.9	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.085	5.92	5.92	8.624	90.0	90.0	120.0
DFT	29.337	5.924	5.924	8.687	90.0	90.0	120.0

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

1	2	3	4	5	6
29.6	15.7	9.6	0.0	0.0	0.0
15.7	29.6	9.6	0.0	0.0	0.0
9.6	9.6	35.0	0.0	0.0	0.0
0.0	0.0	0.0	-13.6	0.0	0.0
0.0	0.0	0.0	0.0	-13.6	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.0	7.465	7.465	7.465	90.0	90.0	90.0
DFT	26.003	7.465	7.465	7.465	90.0	90.0	90.0

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

1	2	3	4	5	6
27.5	19.5	19.5	0.0	0.0	0.0
19.5	27.5	19.5	0.0	0.0	0.0
19.5	19.5	27.5	0.0	0.0	0.0
0.0	0.0	0.0	17.8	0.0	0.0
0.0	0.0	0.0	0.0	17.8	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.527	7.027	7.027	11.422	90.0	90.0	120.0
DFT	30.525	6.995	6.995	11.527	90.0	90.0	120.0

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

1	2	3	4	5	6
19.6	10.6	9.3	0.0	0.0	0.0
10.6	19.6	9.3	0.0	0.0	0.0
9.3	9.3	29.3	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	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.079	4.964	4.964	19.531	90.0	90.0	90.0
DFT	30.283	4.935	4.935	19.899	90.0	90.0	90.0

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

1	2	3	4	5	6
15.3	9.2	11.5	0.0	0.0	0.0
9.2	15.3	11.5	0.0	0.0	0.0
11.5	11.5	17.6	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.264	3.285	3.285	5.052	90.0	90.0	90.0
DFT	27.281	3.273	3.273	5.093	90.0	90.0	90.0

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

1	2	3	4	5	6
34.4	17.1	18.1	0.0	0.0	0.0
17.1	34.4	18.1	0.0	0.0	0.0
18.1	18.1	33.9	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	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.207	7.848	7.848	7.848	90.0	90.0	90.0
DFT	30.064	7.835	7.835	7.835	90.0	90.0	90.0

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

1	2	3	4	5	6
16.7	18.0	18.0	0.0	0.0	0.0
18.0	16.7	18.0	0.0	0.0	0.0
18.0	18.0	16.7	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	0.0
0.0	0.0	0.0	0.0	0.0	10.3