gtinv-725 (Mg-Sc-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	Mg
0.25	-0.0374	icsd-104506-10-[Ni3Sn]
0.25	-0.0374	icsd-260285-10-[UCl3]
0.5	-0.0349	icsd-42428-01-[Fe3Pt]
0.5	-0.0349	icsd-102712-01-[CoU]
0.5	-0.0349	icsd-108707-01-[HgMn]
0.5	-0.0349	icsd-633467-01-[FeSe(tP2)]
0.5	-0.0349	icsd-59508-01-[AuCu]
0.5	-0.0349	icsd-106325-01-[BiIn]
0.5	-0.0349	icsd-650527-01-[CsCl]
1.0	0.0	Sc

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-97006-10-[InMg2]	-3.89847	-3.90633
icsd-58745-01-[Fe6Ge6Mg]	-3.73578	-3.69483
icsd-105521-10-[Al5W]	-3.72737	-3.72536
icsd-167735-10-[Ru2B3]	-3.65277	-3.65191
icsd-150584-10-[Fe13Ge3]	-3.62419	-3.63628
icsd-107998-10-[MoNi4]	-3.62276	-3.62998
icsd-42773-10-[IrGe4]	-3.53451	-3.54337
icsd-104506-01-[Ni3Sn]	-3.52049	-3.52182
icsd-260285-01-[UCl3]	-3.52049	-3.52182
icsd-649037-01-[Ni3Ti]	-3.51396	-3.51245
icsd-181127-10-[Auricupride-AuCu3]	-3.50456	-3.50023
icsd-99787-10-[Fe3Pt]	-3.50456	-3.50021
icsd-648572-01-[CuInPt2]	-3.50456	-3.50023
icsd-69199-01-[U3Si]	-3.50456	-3.50023
icsd-609153-01-[AlPt3]	-3.50456	-3.50023
icsd-643301-01-[Au3Cd]	-3.49622	-3.49279
icsd-640726-10-[CuSmP2]	-3.49621	-3.49279
icsd-416747-01-[Al3Zr]	-3.4962	-3.49279
icsd-648748-10-[Pd4Se]	-3.49382	-3.49598
icsd-420250-01-[LiPd2Tl]	-3.48402	-3.48146
icsd-105191-01-[Al3Ti]	-3.48401	-3.48147
icsd-188260-10-[Heusler-AlCu2Mn]	-3.46184	-3.47094
icsd-189695-01-[CuHg2Ti]	-3.46184	-3.47093
icsd-155842-10-[Co5Fe11]	-3.34757	-3.34059
icsd-652553-10-[AlCr2-MoSi2]	-3.33402	-3.33245
icsd-58607-10-[Au2Ti]	-3.33401	-3.33245
icsd-58471-01-[CuZr2]	-3.33338	-3.33219
icsd-69557-10-[CdI2(hP9)]	-3.2913	-3.28984
icsd-161133-10-[Fe2Si(HT)]	-3.27078	-3.26612
icsd-105948-01-[InNi2]	-3.27077	-3.26612
icsd-611176-01-[Fe2P]	-3.23696	-3.26423
icsd-635642-01-[Hg5Mn2]	-3.22016	-3.2304
icsd-105726-01-[Pd5Ti3]	-3.21971	-3.21912
icsd-16504-01-[CrSi2]	-3.21297	-3.21314
icsd-629380-10-[Al3Os2]	-3.15122	-3.15122
icsd-635208-10-[CoGa3]	-3.134	-3.13488
icsd-30446-01-[Fe2B]	-3.12502	-3.12468
icsd-103995-01-[Ga3Ti2]	-3.11926	-3.11877
icsd-59586-01-[Pd5Th3]	-3.10959	-3.12823
icsd-246555-10-[Co2Nd]	-3.10375	-3.10736
icsd-409859-10-[La2Sb]	-3.1013	-3.10236
icsd-610464-10-[PbClF/Cu2Sb]	-3.10065	-3.10072
icsd-625334-01-[Laves(2H)-MgZn2]	-3.09712	-3.09611
icsd-629406-10-[Cu4Ti3]	-3.08152	-3.0879
icsd-5258-01-[FeSi2]	-3.06718	-3.067
icsd-659829-01-[Al2Li3]	-3.06633	-3.07402
icsd-639879-10-[In5In4]	-3.01443	-3.01287
icsd-639227-10-[Si2U3]	-3.005	-3.00205
icsd-239-10-[Cu3Se2]	-2.96693	-2.96699
icsd-424636-10-[MnGa4]	-2.91379	-2.91424
icsd-639148-10-[NiHg4]	-2.91375	-2.91427
icsd-108762-10-[Hg4Pt]	-2.91375	-2.91427
icsd-655706-10-[Cu2Te(HT)]	-2.90881	-2.90817
icsd-650527-01-[CsCl]	-2.89653	-2.89645
icsd-106325-01-[BiIn]	-2.89653	-2.89644
icsd-102712-01-[CoU]	-2.89652	-2.89646
icsd-633467-01-[FeSe(tP2)]	-2.89648	-2.89644
icsd-108707-01-[HgMn]	-2.89644	-2.89644
icsd-59508-01-[AuCu]	-2.89644	-2.89643
icsd-42428-01-[Fe3Pt]	-2.89644	-2.89644
icsd-106786-10-[Hg2Pt]	-2.84486	-2.85345
icsd-639037-01-[HgIn]	-2.84196	-2.84206
icsd-659806-01-[GeTe(subcell)]	-2.84196	-2.84206
icsd-52294-01-[GeTe(supercell)]	-2.84195	-2.84206
icsd-618702-01-[ScTe]	-2.84176	-2.84321
icsd-611618-01-[TiAs]	-2.84176	-2.84321
icsd-626692-01-[Nickeline-NiAs]	-2.84098	-2.84436
icsd-100654-01-[BiSe]	-2.84097	-2.84314
icsd-168897-01-[LaI]	-2.84096	-2.84435
icsd-185626-10-[Al3Ni2]	-2.83996	-2.83961
icsd-105636-01-[PbU]	-2.8047	-2.80367
icsd-611457-01-[NbAs]	-2.8047	-2.80367
icsd-618295-01-[MoC1-x]	-2.78872	-2.78676
icsd-55492-01-[BaPt]	-2.78796	-2.78059
icsd-103775-01-[NaTl]	-2.78764	-2.78592
icsd-240119-01-[AlLi]	-2.78763	-2.78592
icsd-659856-01-[LiPt]	-2.78512	-2.7842
icsd-644708-01-[WC]	-2.78473	-2.7842
icsd-169457-10-[ZrH2]	-2.76266	-2.76234
icsd-248490-10-[Pt2Si]	-2.76265	-2.76237
icsd-638227-10-[Fluorite-CaF2]	-2.76264	-2.76238
icsd-16606-01-[Nb3Te4]	-2.74264	-2.74226
icsd-635060-01-[Fersilicite-FeSi]	-2.71074	-2.70491
icsd-629406-01-[Cu4Ti3]	-2.69622	-2.70615
icsd-639879-01-[In5In4]	-2.66919	-2.67268
icsd-16606-10-[Nb3Te4]	-2.66816	-2.6728
icsd-629380-01-[Al3Os2]	-2.61011	-2.61195
icsd-103995-10-[Ga3Ti2]	-2.59994	-2.59908
icsd-262070-01-[AlLi(hP8)]	-2.58731	-2.58732
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.5766	-2.57773
icsd-659829-10-[Al2Li3]	-2.56694	-2.57227
icsd-105726-10-[Pd5Ti3]	-2.54692	-2.54838
icsd-73839-10-[Ni3S2]	-2.53215	-2.54715
icsd-161109-01-[CoSn]	-2.44847	-2.44404
icsd-59586-10-[Pd5Th3]	-2.44461	-2.44325
icsd-58607-01-[Au2Ti]	-2.43943	-2.43947
icsd-652553-01-[AlCr2-MoSi2]	-2.43939	-2.43947
icsd-58471-10-[CuZr2]	-2.43938	-2.43947
icsd-639227-01-[Si2U3]	-2.41243	-2.41245
icsd-42472-01-[CoO]	-2.40293	-2.40332
icsd-181788-01-[NaCl]	-2.40292	-2.40331
icsd-161133-01-[Fe2Si(HT)]	-2.39523	-2.39714
icsd-105948-10-[InNi2]	-2.39523	-2.39714
icsd-239-01-[Cu3Se2]	-2.3915	-2.392
icsd-69557-01-[CdI2(hP9)]	-2.38973	-2.38929
icsd-625334-10-[Laves(2H)-MgZn2]	-2.38438	-2.38451
icsd-246555-01-[Co2Nd]	-2.37884	-2.38
icsd-155842-01-[Co5Fe11]	-2.36656	-2.37821
icsd-185626-01-[Al3Ni2]	-2.34174	-2.34372
icsd-16504-10-[CrSi2]	-2.32541	-2.32815
icsd-611176-10-[Fe2P]	-2.32229	-2.33332
icsd-610464-01-[PbClF/Cu2Sb]	-2.27662	-2.27811
icsd-409859-01-[La2Sb]	-2.27485	-2.27466
icsd-5258-10-[FeSi2]	-2.2747	-2.27383
icsd-260285-10-[UCl3]	-2.21949	-2.21906
icsd-104506-10-[Ni3Sn]	-2.21947	-2.21906
icsd-609153-10-[AlPt3]	-2.21715	-2.21693
icsd-181127-01-[Auricupride-AuCu3]	-2.21714	-2.21692
icsd-648572-10-[CuInPt2]	-2.21714	-2.21692
icsd-99787-01-[Fe3Pt]	-2.21712	-2.21694
icsd-69199-10-[U3Si]	-2.21706	-2.2169
icsd-105191-10-[Al3Ti]	-2.21473	-2.21511
icsd-420250-10-[LiPd2Tl]	-2.21473	-2.21511
icsd-189695-10-[CuHg2Ti]	-2.21461	-2.21511
icsd-188260-01-[Heusler-AlCu2Mn]	-2.21461	-2.21511
icsd-649037-10-[Ni3Ti]	-2.21425	-2.21442
icsd-416747-10-[Al3Zr]	-2.19257	-2.20001
icsd-640726-01-[CuSmP2]	-2.19257	-2.20001
icsd-643301-10-[Au3Cd]	-2.19233	-2.2
icsd-635642-10-[Hg5Mn2]	-2.16775	-2.17977
icsd-30446-10-[Fe2B]	-2.15198	-2.15066
icsd-73839-01-[Ni3S2]	-2.10402	-2.11531
icsd-655706-01-[Cu2Te(HT)]	-2.06117	-2.06286
icsd-106786-01-[Hg2Pt]	-2.05039	-2.04966
icsd-167735-01-[Ru2B3]	-2.0425	-2.04236
icsd-150584-01-[Fe13Ge3]	-2.03829	-2.02816
icsd-107998-01-[MoNi4]	-2.02494	-2.0242
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.98943	-1.98828
icsd-105521-01-[Al5W]	-1.93894	-1.9389
icsd-42773-01-[IrGe4]	-1.93124	-1.93659
icsd-169457-01-[ZrH2]	-1.84032	-1.83928
icsd-248490-01-[Pt2Si]	-1.84029	-1.83926
icsd-638227-01-[Fluorite-CaF2]	-1.84029	-1.83928
icsd-635208-01-[CoGa3]	-1.8112	-1.81458
icsd-648748-01-[Pd4Se]	-1.77595	-1.77407
icsd-97006-01-[InMg2]	-1.76398	-1.764
icsd-58745-10-[Fe6Ge6Mg]	-1.63808	-1.64655
icsd-424636-01-[MnGa4]	-1.45316	-1.45268
icsd-108762-01-[Hg4Pt]	-1.45316	-1.45268
icsd-639148-01-[NiHg4]	-1.45316	-1.45268

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.15	3.591	3.591	3.591	90.0	90.0	90.0
DFT	23.067	3.587	3.587	3.587	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	51.1	51.1	0.0	0.0	0.0
51.1	61.9	51.1	0.0	0.0	0.0
51.1	51.1	61.9	0.0	0.0	0.0
0.0	0.0	0.0	48.2	0.0	0.0
0.0	0.0	0.0	0.0	48.2	0.0
0.0	0.0	0.0	0.0	0.0	48.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.434	5.058	5.058	6.075	90.0	90.0	120.0
DFT	22.771	5.088	5.088	6.095	90.0	90.0	120.0

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

1	2	3	4	5	6
72.2	24.7	5.5	0.0	0.0	0.0
24.7	72.2	5.5	0.0	0.0	0.0
5.5	5.5	134.8	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	21.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.181	3.244	3.244	5.305	90.0	90.0	120.0
DFT	23.751	3.195	3.195	5.374	90.0	90.0	120.0

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

1	2	3	4	5	6
32.7	28.1	11.5	0.0	0.0	0.0
28.1	32.7	11.5	0.0	0.0	0.0
11.5	11.5	64.6	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
0.0	0.0	0.0	0.0	0.0	2.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.486	7.127	7.127	4.623	90.0	90.0	90.0
DFT	23.05	6.983	6.983	4.727	90.0	90.0	90.0

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

1	2	3	4	5	6
66.6	31.7	36.7	0.0	0.0	-13.2
31.7	66.6	36.7	0.0	0.0	13.2
36.7	36.7	53.7	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
-13.2	13.2	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.752	4.507	4.507	9.355	90.0	90.0	90.0
DFT	23.829	4.604	4.604	8.994	90.0	90.0	90.0

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

1	2	3	4	5	6
61.6	62.2	48.1	0.0	0.0	0.0
62.2	61.6	48.1	0.0	0.0	0.0
48.1	48.1	78.9	0.0	0.0	0.0
0.0	0.0	0.0	38.8	0.0	0.0
0.0	0.0	0.0	0.0	38.8	0.0
0.0	0.0	0.0	0.0	0.0	40.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.15	3.591	3.591	3.591	90.0	90.0	90.0
DFT	23.08	3.587	3.587	3.587	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	51.1	51.1	0.0	0.0	0.0
51.1	61.9	51.1	0.0	0.0	0.0
51.1	51.1	61.9	0.0	0.0	0.0
0.0	0.0	0.0	48.2	0.0	0.0
0.0	0.0	0.0	0.0	48.2	0.0
0.0	0.0	0.0	0.0	0.0	48.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.424	4.542	4.542	4.542	90.0	90.0	90.0
DFT	22.89	4.507	4.507	4.507	90.0	90.0	90.0

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

1	2	3	4	5	6
51.4	36.5	36.5	0.0	0.0	0.0
36.5	51.4	36.5	0.0	0.0	0.0
36.5	36.5	51.4	0.0	0.0	0.0
0.0	0.0	0.0	36.6	0.0	0.0
0.0	0.0	0.0	0.0	36.6	0.0
0.0	0.0	0.0	0.0	0.0	36.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.319	3.188	5.002	9.151	90.0	90.0	90.0
DFT	23.853	4.168	4.168	8.239	90.0	90.0	90.0

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

1	2	3	4	5	6
74.2	20.8	16.3	0.0	0.0	0.0
20.8	61.2	22.9	0.0	0.0	0.0
16.3	22.9	52.6	0.0	0.0	0.0
0.0	0.0	0.0	25.3	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	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.709	4.521	4.521	18.561	90.0	90.0	90.0
DFT	23.848	4.589	4.589	18.121	90.0	90.0	90.0

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

1	2	3	4	5	6
58.4	51.1	46.2	0.0	0.0	0.0
51.1	58.4	46.2	0.0	0.0	0.0
46.2	46.2	70.2	0.0	0.0	0.0
0.0	0.0	0.0	40.1	0.0	0.0
0.0	0.0	0.0	0.0	40.1	0.0
0.0	0.0	0.0	0.0	0.0	40.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.55	5.733	5.733	5.733	90.0	90.0	90.0
DFT	24.176	5.783	5.783	5.783	90.0	90.0	90.0

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

1	2	3	4	5	6
22.1	65.6	65.6	0.0	0.0	0.0
65.6	22.1	65.6	0.0	0.0	0.0
65.6	65.6	22.1	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
0.0	0.0	0.0	0.0	0.0	-2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.621	8.427	8.427	3.467	90.0	90.0	90.0
DFT	24.611	8.499	8.499	3.407	90.0	90.0	90.0

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

1	2	3	4	5	6
167600.5	29.4	44734.5	0.0	0.0	-4.7
29.4	-167475.4	-44663.5	0.0	0.0	4.7
44734.5	-44663.5	57.4	0.0	0.0	0.0
0.0	0.0	0.0	29.8	0.0	0.0
0.0	0.0	0.0	0.0	29.8	0.0
-4.7	4.7	0.0	0.0	0.0	18.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.966	6.451	6.451	5.098	90.0	90.0	120.0
DFT	22.808	6.433	6.433	5.092	90.0	90.0	120.0

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

1	2	3	4	5	6
64.8	30.9	8.2	0.0	0.0	0.0
30.9	64.8	8.2	0.0	0.0	0.0
8.2	8.2	77.2	0.0	0.0	0.0
0.0	0.0	0.0	28.6	0.0	0.0
0.0	0.0	0.0	0.0	28.6	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.132	3.147	15.367	8.984	90.0	90.0	90.0
DFT	23.841	3.135	15.356	8.913	90.0	90.0	90.0

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

1	2	3	4	5	6
77.6	17.4	22.4	0.0	0.0	0.0
17.4	65.1	40.6	0.0	0.0	0.0
22.4	40.6	73.2	0.0	0.0	0.0
0.0	0.0	0.0	14.7	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.216	3.205	5.179	8.754	90.0	90.0	90.0
DFT	25.17	4.392	4.392	7.829	90.0	90.0	90.0

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

1	2	3	4	5	6
73.1	32.6	32.8	0.0	0.0	0.0
32.6	86.3	34.6	0.0	0.0	0.0
32.8	34.6	75.2	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	-82387.1	0.0
0.0	0.0	0.0	0.0	0.0	20.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.787	6.503	6.503	5.196	90.0	90.0	120.0
DFT	23.782	6.491	6.491	5.214	90.0	90.0	120.0

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

1	2	3	4	5	6
62.8	21.1	21.5	0.0	0.0	0.0
21.1	62.8	21.5	0.0	0.0	0.0
21.5	21.5	102.5	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.851	6.486	6.486	10.473	90.0	90.0	120.0
DFT	23.796	6.479	6.479	10.472	90.0	90.0	120.0

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

1	2	3	4	5	6
67.5	27.1	16.2	0.0	0.0	0.0
27.1	67.5	16.2	0.0	0.0	0.0
16.2	16.2	98.6	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.005	8.821	8.821	3.073	90.0	90.0	120.0
DFT	23.248	8.91	8.91	3.044	90.0	90.0	120.0

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

1	2	3	4	5	6
97.5	47.6	20.7	0.0	0.0	0.0
47.6	97.5	20.7	0.0	0.0	0.0
20.7	20.7	72.2	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	24.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.013	7.268	7.268	4.546	90.0	90.0	90.0
DFT	24.062	7.172	7.172	4.678	90.0	90.0	90.0

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

1	2	3	4	5	6
81.8	39.7	53.3	0.0	0.0	-13.9
39.7	81.8	53.3	0.0	0.0	13.9
53.3	53.3	73.2	0.0	0.0	0.0
0.0	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.4	0.0
-13.9	13.9	0.0	0.0	0.0	26.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.232	5.83	5.83	9.472	90.0	90.0	120.0
DFT	23.221	5.835	5.835	9.449	90.0	90.0	120.0

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

1	2	3	4	5	6
75.5	31.8	28.2	0.0	0.0	0.0
31.8	75.5	28.2	0.0	0.0	0.0
28.2	28.2	78.1	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	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.585	5.508	5.508	8.078	90.0	90.0	120.0
DFT	23.723	5.539	5.539	8.034	90.0	90.0	120.0

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

1	2	3	4	5	6
94.2	44.8	23.9	0.0	0.0	0.0
44.8	94.2	23.9	0.0	0.0	0.0
23.9	23.9	114.6	0.0	0.0	0.0
0.0	0.0	0.0	-65.3	0.0	0.0
0.0	0.0	0.0	0.0	-65.3	0.0
0.0	0.0	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.569	7.225	7.225	7.225	90.0	90.0	90.0
DFT	23.703	7.238	7.238	7.238	90.0	90.0	90.0

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

1	2	3	4	5	6
67.3	61.6	61.6	0.0	0.0	0.0
61.6	67.3	61.6	0.0	0.0	0.0
61.6	61.6	67.3	0.0	0.0	0.0
0.0	0.0	0.0	43.4	0.0	0.0
0.0	0.0	0.0	0.0	43.4	0.0
0.0	0.0	0.0	0.0	0.0	43.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.756	5.13	5.13	6.255	90.0	90.0	120.0
DFT	23.787	5.085	5.085	6.372	90.0	90.0	120.0

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

1	2	3	4	5	6
119.4	53.0	28.2	0.0	0.0	0.0
53.0	119.4	28.2	0.0	0.0	0.0
28.2	28.2	86.0	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	33.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.798	4.566	4.566	4.566	90.0	90.0	90.0
DFT	23.834	4.568	4.568	4.568	90.0	90.0	90.0

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

1	2	3	4	5	6
50.8	32.3	32.3	0.0	0.0	0.0
32.3	50.8	32.3	0.0	0.0	0.0
32.3	32.3	50.8	0.0	0.0	0.0
0.0	0.0	0.0	41.5	0.0	0.0
0.0	0.0	0.0	0.0	41.5	0.0
0.0	0.0	0.0	0.0	0.0	41.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.567	3.267	3.267	10.201	90.0	90.0	120.0
DFT	23.777	3.248	3.248	10.409	90.0	90.0	120.0

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

1	2	3	4	5	6
90.3	45.4	50.8	0.0	0.0	0.0
45.4	90.3	50.8	0.0	0.0	0.0
50.8	50.8	150.0	0.0	0.0	0.0
0.0	0.0	0.0	38.6	0.0	0.0
0.0	0.0	0.0	0.0	38.6	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.696	5.045	5.045	7.134	90.0	90.0	90.0
DFT	22.497	5.035	5.035	7.099	90.0	90.0	90.0

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

1	2	3	4	5	6
100.4	-0.1	34.9	0.0	0.0	0.0
-0.1	100.4	34.9	0.0	0.0	0.0
34.9	34.9	65.3	0.0	0.0	0.0
0.0	0.0	0.0	50.3	0.0	0.0
0.0	0.0	0.0	0.0	50.3	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.303	8.334	8.334	3.499	90.0	90.0	90.0
DFT	24.173	8.412	8.412	3.416	90.0	90.0	90.0

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

1	2	3	4	5	6
78.5	45.2	35.0	0.0	0.0	0.0
45.2	78.5	35.0	0.0	0.0	0.0
35.0	35.0	56.2	0.0	0.0	0.0
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
0.0	0.0	0.0	0.0	0.0	21.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.527	5.592	5.592	10.425	90.0	90.0	120.0
DFT	24.769	5.89	5.89	9.895	90.0	90.0	120.0

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

1	2	3	4	5	6
79.6	46.6	40.9	0.0	0.0	0.0
46.6	79.6	40.9	0.0	0.0	0.0
40.9	40.9	105.6	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.407	5.471	5.471	8.127	90.0	90.0	120.0
DFT	23.483	5.451	5.451	8.214	90.0	90.0	120.0

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

1	2	3	4	5	6
74.6	33.5	19.7	0.0	0.0	0.0
33.5	74.6	19.7	0.0	0.0	0.0
19.7	19.7	111.2	0.0	0.0	0.0
0.0	0.0	0.0	-40.4	0.0	0.0
0.0	0.0	0.0	0.0	-40.4	0.0
0.0	0.0	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.964	7.162	7.162	7.162	90.0	90.0	90.0
DFT	23.372	7.205	7.205	7.205	90.0	90.0	90.0

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

1	2	3	4	5	6
51.4	41.2	41.2	0.0	0.0	0.0
41.2	51.4	41.2	0.0	0.0	0.0
41.2	41.2	51.4	0.0	0.0	0.0
0.0	0.0	0.0	43.4	0.0	0.0
0.0	0.0	0.0	0.0	43.4	0.0
0.0	0.0	0.0	0.0	0.0	43.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.334	6.445	6.445	10.378	90.0	90.0	120.0
DFT	22.884	6.388	6.388	10.36	90.0	90.0	120.0

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

1	2	3	4	5	6
66.4	35.2	13.5	0.0	0.0	0.0
35.2	66.4	13.5	0.0	0.0	0.0
13.5	13.5	81.7	0.0	0.0	0.0
0.0	0.0	0.0	22.2	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.52	4.992	4.992	14.458	90.0	90.0	90.0
DFT	22.939	4.605	4.605	17.307	90.0	90.0	90.0

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

1	2	3	4	5	6
95.9	-1.0	33.3	0.0	0.0	0.0
-1.0	95.9	33.3	0.0	0.0	0.0
33.3	33.3	48.6	0.0	0.0	0.0
0.0	0.0	0.0	46.1	0.0	0.0
0.0	0.0	0.0	0.0	46.1	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.15	3.591	3.591	3.591	90.0	90.0	90.0
DFT	23.018	3.584	3.584	3.584	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	51.1	51.1	0.0	0.0	0.0
51.1	61.9	51.1	0.0	0.0	0.0
51.1	51.1	61.9	0.0	0.0	0.0
0.0	0.0	0.0	48.2	0.0	0.0
0.0	0.0	0.0	0.0	48.2	0.0
0.0	0.0	0.0	0.0	0.0	48.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.696	7.134	7.134	7.134	90.0	90.0	90.0
DFT	22.449	7.108	7.108	7.108	90.0	90.0	90.0

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

1	2	3	4	5	6
65.3	34.9	34.9	0.0	0.0	0.0
34.9	65.3	34.9	0.0	0.0	0.0
34.9	34.9	65.3	0.0	0.0	0.0
0.0	0.0	0.0	50.3	0.0	0.0
0.0	0.0	0.0	0.0	50.3	0.0
0.0	0.0	0.0	0.0	0.0	50.3