gtinv-182 (Si-Ge-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	Ge

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-239-01-[Cu3Se2]	-4.0861	-4.08492
icsd-648748-01-[Pd4Se]	-4.02358	-4.02419
icsd-104506-10-[Ni3Sn]	-3.99465	-3.99517
icsd-42773-01-[IrGe4]	-3.97704	-3.99629
icsd-102712-01-[CoU]	-3.95646	-3.95735
icsd-97006-01-[InMg2]	-3.93358	-3.93541
icsd-58745-10-[Fe6Ge6Mg]	-3.92563	-3.93035
icsd-655706-01-[Cu2Te(HT)]	-3.92486	-3.92563
icsd-107998-01-[MoNi4]	-3.92296	-3.92477
icsd-640726-01-[CuSmP2]	-3.91335	-3.91644
icsd-643301-10-[Au3Cd]	-3.91333	-3.91644
icsd-416747-10-[Al3Zr]	-3.913	-3.91643
icsd-659829-10-[Al2Li3]	-3.89902	-3.8994
icsd-639879-01-[In5In4]	-3.87162	-3.87159
icsd-167735-01-[Ru2B3]	-3.87033	-3.87176
icsd-185626-01-[Al3Ni2]	-3.86435	-3.86731
icsd-150584-01-[Fe13Ge3]	-3.86389	-3.86709
icsd-30446-10-[Fe2B]	-3.86149	-3.86175
icsd-106786-01-[Hg2Pt]	-3.86138	-3.86077
icsd-105521-01-[Al5W]	-3.85994	-3.86154
icsd-69199-10-[U3Si]	-3.85207	-3.84681
icsd-611176-10-[Fe2P]	-3.8502	-3.84984
icsd-409859-01-[La2Sb]	-3.8402	-3.83915
icsd-610464-01-[PbClF/Cu2Sb]	-3.83922	-3.84086
icsd-260285-10-[UCl3]	-3.81258	-3.81319
icsd-629380-01-[Al3Os2]	-3.81142	-3.81133
icsd-189695-10-[CuHg2Ti]	-3.80567	-3.80447
icsd-188260-01-[Heusler-AlCu2Mn]	-3.80567	-3.80447
icsd-649037-10-[Ni3Ti]	-3.80038	-3.7978
icsd-5258-10-[FeSi2]	-3.79772	-3.79776
icsd-609153-10-[AlPt3]	-3.79746	-3.80087
icsd-59586-10-[Pd5Th3]	-3.79727	-3.79676
icsd-58607-01-[Au2Ti]	-3.79326	-3.79329
icsd-58471-10-[CuZr2]	-3.79324	-3.79327
icsd-103995-10-[Ga3Ti2]	-3.79308	-3.79367
icsd-652553-01-[AlCr2-MoSi2]	-3.79298	-3.79326
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.79198	-3.79181
icsd-155842-01-[Co5Fe11]	-3.7905	-3.78406
icsd-42472-01-[CoO]	-3.78864	-3.78952
icsd-181788-01-[NaCl]	-3.78864	-3.78984
icsd-73839-01-[Ni3S2]	-3.78837	-3.78972
icsd-635060-01-[Fersilicite-FeSi]	-3.78834	-3.78958
icsd-105191-10-[Al3Ti]	-3.78383	-3.78417
icsd-99787-01-[Fe3Pt]	-3.78382	-3.78497
icsd-420250-10-[LiPd2Tl]	-3.78372	-3.78419
icsd-181127-01-[Auricupride-AuCu3]	-3.78362	-3.78389
icsd-648572-10-[CuInPt2]	-3.78362	-3.78389
icsd-635642-10-[Hg5Mn2]	-3.77993	-3.77502
icsd-625334-10-[Laves(2H)-MgZn2]	-3.77774	-3.77789
icsd-246555-01-[Co2Nd]	-3.76797	-3.76755
icsd-105726-10-[Pd5Ti3]	-3.75664	-3.75698
icsd-639879-10-[In5In4]	-3.75147	-3.75226
icsd-69557-01-[CdI2(hP9)]	-3.7511	-3.75146
icsd-659829-01-[Al2Li3]	-3.7444	-3.74287
icsd-16504-10-[CrSi2]	-3.73972	-3.74024
icsd-161133-01-[Fe2Si(HT)]	-3.7388	-3.73918
icsd-105948-10-[InNi2]	-3.73879	-3.73918
icsd-55492-01-[BaPt]	-3.73869	-3.73817
icsd-185626-10-[Al3Ni2]	-3.70917	-3.70731
icsd-629406-01-[Cu4Ti3]	-3.70802	-3.70971
icsd-16606-10-[Nb3Te4]	-3.70599	-3.70693
icsd-169457-01-[ZrH2]	-3.68717	-3.68486
icsd-655706-10-[Cu2Te(HT)]	-3.68057	-3.68132
icsd-16606-01-[Nb3Te4]	-3.66615	-3.67293
icsd-618295-01-[MoC1-x]	-3.66435	-3.66444
icsd-629406-10-[Cu4Ti3]	-3.65986	-3.66245
icsd-639227-01-[Si2U3]	-3.65756	-3.65833
icsd-103775-01-[NaTl]	-3.63956	-3.63902
icsd-240119-01-[AlLi]	-3.6394	-3.63962
icsd-100654-01-[BiSe]	-3.63931	-3.63952
icsd-659856-01-[LiPt]	-3.63631	-3.63709
icsd-644708-01-[WC]	-3.6363	-3.63709
icsd-639227-10-[Si2U3]	-3.63527	-3.6365
icsd-239-10-[Cu3Se2]	-3.63483	-3.63588
icsd-42428-01-[Fe3Pt]	-3.63332	-3.63365
icsd-635208-01-[CoGa3]	-3.63251	-3.65817
icsd-650527-01-[CsCl]	-3.63137	-3.6316
icsd-105636-01-[PbU]	-3.62856	-3.63095
icsd-611457-01-[NbAs]	-3.62856	-3.63095
icsd-168897-01-[LaI]	-3.62658	-3.6258
icsd-626692-01-[Nickeline-NiAs]	-3.62633	-3.62572
icsd-73839-10-[Ni3S2]	-3.62586	-3.6248
icsd-618702-01-[ScTe]	-3.62418	-3.62452
icsd-611618-01-[TiAs]	-3.62418	-3.62452
icsd-248490-01-[Pt2Si]	-3.62335	-3.62336
icsd-638227-01-[Fluorite-CaF2]	-3.62335	-3.62364
icsd-633467-01-[FeSe(tP2)]	-3.62244	-3.62296
icsd-59508-01-[AuCu]	-3.6224	-3.62296
icsd-108707-01-[HgMn]	-3.6224	-3.62296
icsd-639037-01-[HgIn]	-3.62173	-3.62337
icsd-659806-01-[GeTe(subcell)]	-3.62173	-3.62337
icsd-52294-01-[GeTe(supercell)]	-3.62172	-3.62337
icsd-611176-01-[Fe2P]	-3.621	-3.62772
icsd-106325-01-[BiIn]	-3.62044	-3.62324
icsd-169457-10-[ZrH2]	-3.61379	-3.61348
icsd-638227-10-[Fluorite-CaF2]	-3.61378	-3.61392
icsd-248490-10-[Pt2Si]	-3.61378	-3.61353
icsd-629380-10-[Al3Os2]	-3.59844	-3.59951
icsd-30446-01-[Fe2B]	-3.59749	-3.59817
icsd-106786-10-[Hg2Pt]	-3.59615	-3.59415
icsd-161109-01-[CoSn]	-3.59597	-3.59411
icsd-409859-10-[La2Sb]	-3.59317	-3.59396
icsd-42773-10-[IrGe4]	-3.59047	-3.59977
icsd-610464-10-[PbClF/Cu2Sb]	-3.58887	-3.58988
icsd-58607-10-[Au2Ti]	-3.58197	-3.58163
icsd-59586-01-[Pd5Th3]	-3.58154	-3.58139
icsd-58471-01-[CuZr2]	-3.58131	-3.58159
icsd-103995-01-[Ga3Ti2]	-3.57874	-3.57858
icsd-161133-10-[Fe2Si(HT)]	-3.57593	-3.57511
icsd-105948-01-[InNi2]	-3.57593	-3.57511
icsd-105726-01-[Pd5Ti3]	-3.57269	-3.57513
icsd-5258-01-[FeSi2]	-3.57233	-3.57302
icsd-107998-10-[MoNi4]	-3.55948	-3.55922
icsd-167735-10-[Ru2B3]	-3.55426	-3.554
icsd-635642-01-[Hg5Mn2]	-3.55328	-3.54525
icsd-424636-01-[MnGa4]	-3.55173	-3.55155
icsd-108762-01-[Hg4Pt]	-3.55173	-3.55155
icsd-639148-01-[NiHg4]	-3.55173	-3.55155
icsd-635208-10-[CoGa3]	-3.5514	-3.54884
icsd-69557-10-[CdI2(hP9)]	-3.551	-3.55155
icsd-16504-01-[CrSi2]	-3.54801	-3.54799
icsd-648748-10-[Pd4Se]	-3.54599	-3.54679
icsd-155842-10-[Co5Fe11]	-3.53175	-3.53192
icsd-262070-01-[AlLi(hP8)]	-3.5276	-3.52908
icsd-260285-01-[UCl3]	-3.5129	-3.5123
icsd-104506-01-[Ni3Sn]	-3.51289	-3.51219
icsd-649037-01-[Ni3Ti]	-3.51031	-3.50411
icsd-188260-10-[Heusler-AlCu2Mn]	-3.50509	-3.50678
icsd-189695-01-[CuHg2Ti]	-3.50509	-3.50678
icsd-105191-01-[Al3Ti]	-3.50505	-3.50473
icsd-420250-01-[LiPd2Tl]	-3.50503	-3.50474
icsd-643301-01-[Au3Cd]	-3.50266	-3.50632
icsd-640726-10-[CuSmP2]	-3.50263	-3.50636
icsd-416747-01-[Al3Zr]	-3.50261	-3.50636
icsd-609153-01-[AlPt3]	-3.5018	-3.50282
icsd-69199-01-[U3Si]	-3.5018	-3.5025
icsd-181127-10-[Auricupride-AuCu3]	-3.50178	-3.50179
icsd-99787-10-[Fe3Pt]	-3.50178	-3.50179
icsd-648572-01-[CuInPt2]	-3.50178	-3.50179
icsd-150584-10-[Fe13Ge3]	-3.48476	-3.48139
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.48137	-3.48087
icsd-105521-10-[Al5W]	-3.46706	-3.46937
icsd-97006-10-[InMg2]	-3.45692	-3.45502
icsd-639148-10-[NiHg4]	-3.42672	-3.42699
icsd-108762-10-[Hg4Pt]	-3.42672	-3.42699
icsd-424636-10-[MnGa4]	-3.42672	-3.42699
icsd-625334-01-[Laves(2H)-MgZn2]	-3.42161	-3.42378
icsd-58745-01-[Fe6Ge6Mg]	-3.35122	-3.36021
icsd-246555-10-[Co2Nd]	-3.32994	-3.32976

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.034	6.844	6.844	6.844	90.0	90.0	90.0
DFT	20.088	6.85	6.85	6.85	90.0	90.0	90.0

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

1	2	3	4	5	6
145.9	61.2	61.2	0.0	0.0	0.0
61.2	145.9	61.2	0.0	0.0	0.0
61.2	61.2	145.9	0.0	0.0	0.0
0.0	0.0	0.0	34.0	0.0	0.0
0.0	0.0	0.0	0.0	34.0	0.0
0.0	0.0	0.0	0.0	0.0	34.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.658	5.863	5.406	5.446	90.05	76.59	141.44
DFT	16.532	4.658	4.658	5.279	90.0	90.0	120.0

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

1	2	3	4	5	6
176.3	44.1	46.1	-3.3	-15.4	22.4
44.1	157.6	92.9	0.0	18.2	-11.8
46.1	92.9	165.6	-3.5	8.4	-18.6
-3.3	0.0	-3.5	35.7	12.0	-14.7
-15.4	18.2	8.4	12.0	55.9	-20.5
22.4	-11.8	-18.6	-14.7	-20.5	58.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.455	2.635	2.635	5.314	90.0	90.0	90.0
DFT	17.177	2.872	2.872	4.811	90.0	90.0	120.0

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

1	2	3	4	5	6
177.0	47.7	18.5	0.0	0.0	0.0
47.7	177.0	18.5	0.0	0.0	0.0
18.5	18.5	224.5	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.721	7.767	7.767	2.606	90.0	90.0	90.0
DFT	15.93	7.0	7.0	3.251	90.0	90.0	90.0

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

1	2	3	4	5	6
110.5	53.3	50.4	0.0	0.0	0.2
53.3	110.5	50.4	0.0	0.0	-0.2
50.4	50.4	150.2	0.0	0.0	0.0
0.0	0.0	0.0	-175000.4	0.0	0.0
0.0	0.0	0.0	0.0	-175000.4	0.0
0.2	-0.2	0.0	0.0	0.0	39.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.48	4.004	4.004	9.222	90.0	90.0	90.0
DFT	18.572	4.043	4.043	9.09	90.0	90.0	90.0

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

1	2	3	4	5	6
17025.4	112396.7	120588.7	0.0	0.0	97866.3
112396.7	-96431.3	78.0	0.0	0.0	0.0
120588.7	78.0	108.9	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
97866.3	0.0	0.0	0.0	0.0	33.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.633	3.279	3.279	3.279	90.0	90.0	90.0
DFT	17.169	3.25	3.25	3.25	90.0	90.0	90.0

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

1	2	3	4	5	6
57.8	79.5	79.5	0.0	0.0	0.0
79.5	57.8	79.5	0.0	0.0	0.0
79.5	79.5	57.8	0.0	0.0	0.0
0.0	0.0	0.0	26.2	0.0	0.0
0.0	0.0	0.0	0.0	26.2	0.0
0.0	0.0	0.0	0.0	0.0	26.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.067	4.006	4.006	4.006	90.0	90.0	90.0
DFT	16.044	4.004	4.004	4.004	90.0	90.0	90.0

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

1	2	3	4	5	6
53.0	85.0	85.0	0.0	0.0	0.0
85.0	53.0	85.0	0.0	0.0	0.0
85.0	85.0	53.0	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.774	3.668	3.668	7.48	90.0	90.0	90.0
DFT	16.673	3.601	3.601	7.713	90.0	90.0	90.0

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

1	2	3	4	5	6
103.8	78.9	81.5	0.0	0.0	0.0
78.9	103.8	81.5	0.0	0.0	0.0
81.5	81.5	125.4	0.0	0.0	0.0
0.0	0.0	0.0	-175377.9	0.0	0.0
0.0	0.0	0.0	0.0	-175377.9	0.0
0.0	0.0	0.0	0.0	0.0	40.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.699	4.481	3.544	18.839	90.0	90.0	90.0
DFT	18.59	3.97	3.97	18.875	90.0	90.0	90.0

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

1	2	3	4	5	6
105.3	80.6	129690.1	0.0	0.0	0.0
80.6	100.1	104564.8	0.0	0.0	0.0
129690.1	104564.8	159078.9	0.0	-91040.0	0.0
0.0	0.0	0.0	11.3	0.0	-2.7
0.0	0.0	-91040.0	0.0	-364086.3	0.0
0.0	0.0	0.0	-2.7	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.127	5.254	5.254	5.254	90.0	90.0	90.0
DFT	18.081	5.249	5.249	5.249	90.0	90.0	90.0

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

1	2	3	4	5	6
165.1	19.8	19.8	0.0	0.0	0.0
19.8	165.1	19.8	0.0	0.0	0.0
19.8	19.8	165.1	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.85	9.784	5.374	3.395	90.0	90.0	90.0
DFT	17.738	7.179	7.179	3.442	90.0	90.0	90.0

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

1	2	3	4	5	6
85.5	63.3	65.5	0.0	0.0	0.0
63.3	101.9	48.3	0.0	0.0	0.0
65.5	48.3	90.1	0.0	0.0	0.0
0.0	0.0	0.0	18.2	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	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.944	5.426	10.227	4.597	90.0	90.0	90.0
DFT	16.301	5.52	9.33	5.064	90.0	90.0	90.0

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

1	2	3	4	5	6
157.4	25.2	110.4	0.0	0.0	0.0
25.2	271.1	24.7	0.0	0.0	0.0
110.4	24.7	182.6	0.0	0.0	0.0
0.0	0.0	0.0	55.7	0.0	0.0
0.0	0.0	0.0	0.0	41.6	0.0
0.0	0.0	0.0	0.0	0.0	53.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.468	2.695	16.347	7.955	90.0	90.0	90.0
DFT	18.909	2.815	15.944	7.583	90.0	90.0	90.0

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

1	2	3	4	5	6
141456.4	34141.4	82788.0	0.0	0.0	-70644.5
34141.4	-209405.4	92695.4	0.0	0.0	-104763.4
82788.0	92695.4	24382.7	0.0	0.0	-12117.9
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
-70644.5	-104763.4	-12117.9	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.668	3.784	3.784	7.822	90.0	90.0	90.0
DFT	18.529	3.797	3.797	7.711	90.0	90.0	90.0

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

1	2	3	4	5	6
-117334.0	117511.1	73.3	-17042.4	17042.4	0.0
117511.1	-117334.0	73.3	-17042.4	17042.4	0.0
73.3	73.3	83.2	104995.5	-104995.5	0.0
-17042.4	-17042.4	104995.5	-21.1	0.0	0.0
17042.4	17042.4	-104995.5	0.0	-21.1	0.0
0.0	0.0	0.0	0.0	0.0	49.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.38	5.367	10.927	5.287	90.0	90.0	90.0
DFT	18.402	5.914	10.142	4.908	90.0	90.0	90.0

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

1	2	3	4	5	6
159.4	34.2	11.7	0.0	0.0	0.0
34.2	163.3	45.0	0.0	0.0	0.0
11.7	45.0	80.8	0.0	0.0	0.0
0.0	0.0	0.0	3.6	0.0	0.0
0.0	0.0	0.0	0.0	18.0	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.086	5.437	5.437	10.873	90.0	90.0	90.0
DFT	18.5	5.921	5.921	9.749	90.0	90.0	120.0

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

1	2	3	4	5	6
145.3	43.7	43.7	0.0	0.0	0.0
43.7	145.3	43.7	0.0	0.0	0.0
43.7	43.7	145.3	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 (Fe2P(C22)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.136	2.742	10.694	10.519	90.0	90.0	90.0
DFT	16.728	2.75	10.404	10.525	90.0	90.0	90.0

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

1	2	3	4	5	6
114.0	65.0	61.4	0.0	0.0	0.0
65.0	128.0	56.4	0.0	0.0	0.0
61.4	56.4	96.8	0.0	0.0	0.0
0.0	0.0	0.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	-13813.8	16087.6
0.0	0.0	0.0	0.0	16087.6	-18301.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.239	7.412	7.412	3.502	90.0	90.0	90.0
DFT	19.326	7.423	7.423	3.507	90.0	90.0	90.0

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

1	2	3	4	5	6
98.0	53.8	67.0	0.0	0.0	0.0
53.8	98.0	67.0	0.0	0.0	0.0
67.0	67.0	123.8	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	11.8	0.0
0.0	0.0	0.0	0.0	0.0	23.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.214	6.139	5.782	7.182	90.0	90.0	125.88
DFT	16.476	5.256	5.256	8.263	90.0	90.0	120.0

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

1	2	3	4	5	6
106.6	89686.3	81.9	0.0	0.0	-8.2
89686.3	114119.8	23935.0	0.0	0.0	-2460.5
81.9	23935.0	114.7	0.0	0.0	2.7
0.0	0.0	0.0	7.4	0.1	0.0
0.0	0.0	0.0	0.1	5.7	0.0
-8.2	-2460.5	2.7	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.204	5.067	5.067	7.369	90.0	90.0	120.0
DFT	18.246	5.045	5.045	7.45	90.0	90.0	120.0

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

1	2	3	4	5	6
125.2	97.4	79.8	0.0	120052.0	0.2
97.4	85.6	66.6	0.0	93514.6	0.0
79.8	66.6	103.4	0.0	47958.1	0.0
0.0	0.0	0.0	-5.0	-4497.7	0.0
120052.0	93514.6	47958.1	-4497.7	-23636.6	28066.6
0.2	0.0	0.0	0.0	28066.6	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.639	6.681	6.681	6.681	90.0	90.0	90.0
DFT	18.264	6.636	6.636	6.636	90.0	90.0	90.0

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

1	2	3	4	5	6
60.2	72.4	72.4	0.0	0.0	0.0
72.4	60.2	72.4	0.0	0.0	0.0
72.4	72.4	60.2	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.284	4.708	4.708	5.714	90.0	90.0	120.0
DFT	17.976	4.723	4.723	5.583	90.0	90.0	120.0

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

1	2	3	4	5	6
90.5	83.5	55.9	0.0	0.0	0.0
83.5	90.5	55.9	0.0	0.0	0.0
55.9	55.9	114.1	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.592	4.205	4.205	4.205	90.0	90.0	90.0
DFT	18.558	4.203	4.203	4.203	90.0	90.0	90.0

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

1	2	3	4	5	6
63.1	77.6	77.6	0.0	0.0	0.0
77.6	63.1	77.6	0.0	0.0	0.0
77.6	77.6	63.1	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	18.455	2.635	2.635	10.628	90.0	90.0	90.0
DFT	17.349	2.869	2.869	9.733	90.0	90.0	120.0

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

1	2	3	4	5	6
177.0	47.7	18.5	0.0	0.0	0.0
47.7	177.0	18.5	0.0	0.0	0.0
18.5	18.5	224.5	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.162	3.737	3.737	9.257	90.0	90.0	90.0
DFT	16.052	3.921	3.921	8.352	90.0	90.0	90.0

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

1	2	3	4	5	6
7271.2	84391.4	94854.3	0.0	0.0	-152527.0
84391.4	-175637.5	-94704.1	0.0	0.0	152522.5
94854.3	-94704.1	88.7	0.0	0.0	0.0
0.0	0.0	0.0	-12.6	0.0	0.0
0.0	0.0	0.0	0.0	-12.6	0.0
-152527.0	152522.5	0.0	0.0	0.0	62.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.966	7.272	7.272	3.397	90.0	90.0	90.0
DFT	17.976	7.212	7.212	3.456	90.0	90.0	90.0

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

1	2	3	4	5	6
68.4	94.6	69.2	0.0	0.0	0.0
94.6	116.5	90.8	0.0	0.0	0.0
69.2	90.8	101.0	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	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.625	7.244	5.611	5.694	90.0	90.0	74.95
DFT	19.576	6.208	6.208	7.039	90.0	90.0	120.0

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

1	2	3	4	5	6
114.0	58.8	52.3	0.0	0.0	-21.8
58.8	102.0	51.3	0.0	0.0	-22.3
52.3	51.3	107.4	0.0	0.0	10.3
0.0	0.0	0.0	20.0	-7.0	0.0
0.0	0.0	0.0	-7.0	19.8	0.0
-21.8	-22.3	10.3	0.0	0.0	38.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.658	5.882	5.882	8.659	65.08	114.92	143.71
DFT	16.623	4.899	4.899	7.197	90.0	90.0	120.0

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

1	2	3	4	5	6
130.3	59.7	26.8	-0.1	4.5	24.4
59.7	135.5	27.6	-2.2	2.4	-23.0
26.8	27.6	172.2	-1.4	4.3	0.0
-0.1	-2.2	-1.4	20.5	0.3	1.8
4.5	2.4	4.3	0.3	19.7	-1.4
24.4	-23.0	0.0	1.8	-1.4	51.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.605	6.555	6.555	6.555	90.0	90.0	90.0
DFT	17.127	6.495	6.495	6.495	90.0	90.0	90.0

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

1	2	3	4	5	6
72.1	75.2	75.2	0.0	0.0	0.0
75.2	72.1	75.2	0.0	0.0	0.0
75.2	75.2	72.1	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.896	5.231	5.231	10.463	90.0	90.0	90.0
DFT	16.052	5.708	5.708	9.102	90.0	90.0	120.0

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

1	2	3	4	5	6
182.7	46.4	46.3	0.0	0.0	0.0
46.4	182.4	46.3	0.0	0.0	0.0
46.3	46.3	182.1	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	18.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.855	3.637	3.637	20.386	90.0	90.0	90.0
DFT	17.041	3.598	3.598	21.062	90.0	90.0	90.0

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

1	2	3	4	5	6
120.0	72.2	70.8	0.0	0.0	0.0
72.2	120.0	70.8	0.0	0.0	0.0
70.8	70.8	87.2	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	29.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.295	2.74	2.74	4.608	90.0	90.0	90.0
DFT	17.392	2.884	2.884	4.183	90.0	90.0	90.0

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

1	2	3	4	5	6
135.0	23.6	72.0	0.0	0.0	0.0
23.6	135.0	72.0	0.0	0.0	0.0
72.0	72.0	105.6	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	-9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.027	6.353	6.353	6.353	90.0	90.0	90.0
DFT	15.909	6.338	6.338	6.338	90.0	90.0	90.0

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

1	2	3	4	5	6
56.9	66.7	66.7	0.0	0.0	0.0
66.7	56.9	66.7	0.0	0.0	0.0
66.7	66.7	56.9	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	0.0
0.0	0.0	0.0	0.0	0.0	14.1