pair-51 (Mg-Si-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
0.3333	-0.1711	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.1711	icsd-248490-01-[Pt2Si]
0.3333	-0.1711	icsd-169457-01-[ZrH2]
1.0	0.0	Si

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]	-3.88006	-3.82692
icsd-97006-10-[InMg2]	-3.74857	-3.75252
icsd-167735-10-[Ru2B3]	-3.68695	-3.70447
icsd-648748-10-[Pd4Se]	-3.67108	-3.68065
icsd-107998-10-[MoNi4]	-3.65906	-3.66563
icsd-105521-10-[Al5W]	-3.63694	-3.63749
icsd-42773-10-[IrGe4]	-3.61702	-3.67168
icsd-150584-10-[Fe13Ge3]	-3.58177	-3.58707
icsd-649037-01-[Ni3Ti]	-3.49511	-3.48985
icsd-609153-01-[AlPt3]	-3.48703	-3.48917
icsd-69199-01-[U3Si]	-3.48702	-3.48919
icsd-648572-01-[CuInPt2]	-3.48701	-3.49023
icsd-99787-10-[Fe3Pt]	-3.487	-3.49022
icsd-181127-10-[Auricupride-AuCu3]	-3.487	-3.49023
icsd-104506-01-[Ni3Sn]	-3.48123	-3.48663
icsd-260285-01-[UCl3]	-3.48058	-3.48678
icsd-643301-01-[Au3Cd]	-3.47874	-3.48272
icsd-416747-01-[Al3Zr]	-3.47855	-3.48271
icsd-640726-10-[CuSmP2]	-3.47855	-3.4827
icsd-105191-01-[Al3Ti]	-3.46765	-3.46904
icsd-420250-01-[LiPd2Tl]	-3.46723	-3.46906
icsd-635642-01-[Hg5Mn2]	-3.38687	-3.41339
icsd-169457-10-[ZrH2]	-3.38682	-3.38836
icsd-106786-10-[Hg2Pt]	-3.38051	-3.3821
icsd-188260-10-[Heusler-AlCu2Mn]	-3.37914	-3.37705
icsd-189695-01-[CuHg2Ti]	-3.37858	-3.37698
icsd-246555-10-[Co2Nd]	-3.36969	-3.37216
icsd-625334-01-[Laves(2H)-MgZn2]	-3.36906	-3.37281
icsd-155842-10-[Co5Fe11]	-3.35596	-3.33526
icsd-610464-10-[PbClF/Cu2Sb]	-3.33912	-3.33517
icsd-409859-10-[La2Sb]	-3.32906	-3.33067
icsd-611176-01-[Fe2P]	-3.31602	-3.37927
icsd-5258-01-[FeSi2]	-3.31208	-3.31212
icsd-69557-10-[CdI2(hP9)]	-3.31006	-3.30948
icsd-652553-10-[AlCr2-MoSi2]	-3.29973	-3.29894
icsd-58607-10-[Au2Ti]	-3.2997	-3.29893
icsd-58471-01-[CuZr2]	-3.29957	-3.29886
icsd-16504-01-[CrSi2]	-3.29253	-3.29392
icsd-239-10-[Cu3Se2]	-3.25466	-3.2566
icsd-424636-10-[MnGa4]	-3.24747	-3.24723
icsd-108762-10-[Hg4Pt]	-3.24747	-3.24723
icsd-639148-10-[NiHg4]	-3.24747	-3.24723
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.20271	-3.20396
icsd-105726-01-[Pd5Ti3]	-3.20036	-3.20241
icsd-59586-01-[Pd5Th3]	-3.19864	-3.20389
icsd-655706-10-[Cu2Te(HT)]	-3.18691	-3.18427
icsd-185626-10-[Al3Ni2]	-3.18066	-3.20473
icsd-161133-10-[Fe2Si(HT)]	-3.15038	-3.15235
icsd-105948-01-[InNi2]	-3.15038	-3.15235
icsd-635208-10-[CoGa3]	-3.14794	-3.14337
icsd-103995-01-[Ga3Ti2]	-3.14571	-3.14188
icsd-629380-10-[Al3Os2]	-3.14311	-3.14225
icsd-30446-01-[Fe2B]	-3.09128	-3.09229
icsd-659829-01-[Al2Li3]	-3.07112	-3.05364
icsd-629406-10-[Cu4Ti3]	-3.06463	-3.08136
icsd-638227-10-[Fluorite-CaF2]	-3.054	-3.05319
icsd-248490-10-[Pt2Si]	-3.05395	-3.05303
icsd-73839-10-[Ni3S2]	-3.04839	-3.00382
icsd-639879-10-[In5In4]	-3.02217	-3.02008
icsd-16606-01-[Nb3Te4]	-3.00319	-2.99447
icsd-55492-01-[BaPt]	-2.96715	-2.96821
icsd-639227-10-[Si2U3]	-2.94336	-2.94307
icsd-42428-01-[Fe3Pt]	-2.92844	-2.93019
icsd-633467-01-[FeSe(tP2)]	-2.92821	-2.93018
icsd-59508-01-[AuCu]	-2.92821	-2.93018
icsd-108707-01-[HgMn]	-2.9282	-2.93018
icsd-106325-01-[BiIn]	-2.92816	-2.92988
icsd-626692-01-[Nickeline-NiAs]	-2.90044	-2.90405
icsd-168897-01-[LaI]	-2.90043	-2.90405
icsd-611457-01-[NbAs]	-2.89995	-2.90254
icsd-105636-01-[PbU]	-2.89995	-2.90255
icsd-618702-01-[ScTe]	-2.8991	-2.90189
icsd-611618-01-[TiAs]	-2.89905	-2.90188
icsd-52294-01-[GeTe(supercell)]	-2.89748	-2.89834
icsd-659806-01-[GeTe(subcell)]	-2.89748	-2.89834
icsd-639037-01-[HgIn]	-2.89748	-2.89834
icsd-102712-01-[CoU]	-2.89221	-2.88797
icsd-100654-01-[BiSe]	-2.86319	-2.86501
icsd-650527-01-[CsCl]	-2.85945	-2.86205
icsd-618295-01-[MoC1-x]	-2.85942	-2.85719
icsd-635060-01-[Fersilicite-FeSi]	-2.83622	-2.83414
icsd-659856-01-[LiPt]	-2.83209	-2.83263
icsd-644708-01-[WC]	-2.83208	-2.83263
icsd-262070-01-[AlLi(hP8)]	-2.78539	-2.788
icsd-639227-01-[Si2U3]	-2.77758	-2.78385
icsd-239-01-[Cu3Se2]	-2.77695	-2.78387
icsd-240119-01-[AlLi]	-2.74931	-2.74862
icsd-103775-01-[NaTl]	-2.7493	-2.74919
icsd-16606-10-[Nb3Te4]	-2.67761	-2.67606
icsd-169457-01-[ZrH2]	-2.67726	-2.68113
icsd-638227-01-[Fluorite-CaF2]	-2.67715	-2.68113
icsd-248490-01-[Pt2Si]	-2.67715	-2.68113
icsd-629406-01-[Cu4Ti3]	-2.6746	-2.67916
icsd-103995-10-[Ga3Ti2]	-2.66964	-2.6768
icsd-185626-01-[Al3Ni2]	-2.66183	-2.62821
icsd-611176-10-[Fe2P]	-2.643	-2.62261
icsd-161109-01-[CoSn]	-2.62593	-2.62719
icsd-639879-01-[In5In4]	-2.62585	-2.62618
icsd-629380-01-[Al3Os2]	-2.59895	-2.5984
icsd-181788-01-[NaCl]	-2.59621	-2.59792
icsd-42472-01-[CoO]	-2.59621	-2.59769
icsd-610464-01-[PbClF/Cu2Sb]	-2.57407	-2.58777
icsd-105726-10-[Pd5Ti3]	-2.56293	-2.56385
icsd-59586-10-[Pd5Th3]	-2.56287	-2.55953
icsd-30446-10-[Fe2B]	-2.53422	-2.54028
icsd-409859-01-[La2Sb]	-2.52985	-2.52759
icsd-105948-10-[InNi2]	-2.52959	-2.52341
icsd-161133-01-[Fe2Si(HT)]	-2.52959	-2.52341
icsd-659829-10-[Al2Li3]	-2.5016	-2.50834
icsd-58471-10-[CuZr2]	-2.44272	-2.44401
icsd-652553-01-[AlCr2-MoSi2]	-2.44262	-2.44403
icsd-58607-01-[Au2Ti]	-2.44149	-2.44413
icsd-16504-10-[CrSi2]	-2.43874	-2.44061
icsd-155842-01-[Co5Fe11]	-2.42654	-2.43087
icsd-73839-01-[Ni3S2]	-2.42625	-2.43267
icsd-106786-01-[Hg2Pt]	-2.42193	-2.42159
icsd-69557-01-[CdI2(hP9)]	-2.41377	-2.41286
icsd-5258-10-[FeSi2]	-2.36949	-2.36808
icsd-69199-10-[U3Si]	-2.27213	-2.274
icsd-609153-10-[AlPt3]	-2.2721	-2.27404
icsd-99787-01-[Fe3Pt]	-2.27208	-2.27412
icsd-648572-10-[CuInPt2]	-2.27207	-2.27413
icsd-181127-01-[Auricupride-AuCu3]	-2.27207	-2.27413
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.27064	-2.2707
icsd-649037-10-[Ni3Ti]	-2.25951	-2.26299
icsd-635642-10-[Hg5Mn2]	-2.25773	-2.22824
icsd-416747-10-[Al3Zr]	-2.24464	-2.2472
icsd-640726-01-[CuSmP2]	-2.24464	-2.2472
icsd-643301-10-[Au3Cd]	-2.24461	-2.2472
icsd-260285-10-[UCl3]	-2.24332	-2.25027
icsd-104506-10-[Ni3Sn]	-2.24328	-2.25027
icsd-105191-10-[Al3Ti]	-2.22991	-2.23276
icsd-420250-10-[LiPd2Tl]	-2.22991	-2.23276
icsd-655706-01-[Cu2Te(HT)]	-2.21677	-2.21492
icsd-188260-01-[Heusler-AlCu2Mn]	-2.1496	-2.14991
icsd-189695-10-[CuHg2Ti]	-2.1496	-2.14991
icsd-635208-01-[CoGa3]	-2.14436	-2.14961
icsd-246555-01-[Co2Nd]	-2.1101	-2.11058
icsd-625334-10-[Laves(2H)-MgZn2]	-2.09435	-2.09414
icsd-648748-01-[Pd4Se]	-2.06853	-2.05283
icsd-107998-01-[MoNi4]	-2.06265	-2.06888
icsd-42773-01-[IrGe4]	-2.0613	-2.08346
icsd-167735-01-[Ru2B3]	-2.02561	-2.02518
icsd-150584-01-[Fe13Ge3]	-2.00233	-1.98915
icsd-105521-01-[Al5W]	-1.9501	-1.95166
icsd-424636-01-[MnGa4]	-1.87483	-1.87224
icsd-108762-01-[Hg4Pt]	-1.87483	-1.87224
icsd-639148-01-[NiHg4]	-1.87483	-1.87224
icsd-97006-01-[InMg2]	-1.82573	-1.82665
icsd-58745-10-[Fe6Ge6Mg]	-1.53738	-1.52885

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.164	6.624	6.624	6.624	90.0	90.0	90.0
DFT	17.977	6.601	6.601	6.601	90.0	90.0	90.0

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

1	2	3	4	5	6
-74.6	100.7	100.6	0.0	0.0	0.0
100.7	-55.7	86.1	0.0	0.0	0.0
100.6	86.1	-55.7	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.891	4.625	4.625	6.442	90.0	90.0	120.0
DFT	18.812	4.638	4.638	6.058	90.0	90.0	120.0

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

1	2	3	4	5	6
122.0	116.7	91.4	0.0	0.0	0.0
116.7	122.0	91.4	0.0	0.0	0.0
91.4	91.4	153.8	0.0	0.0	0.0
0.0	0.0	0.0	63.3	0.0	0.0
0.0	0.0	0.0	0.0	63.3	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.657	3.06	3.06	4.356	90.0	90.0	120.0
DFT	17.893	3.06	3.06	4.413	90.0	90.0	120.0

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

1	2	3	4	5	6
40.1	27.8	25.5	0.0	0.0	0.0
27.8	40.1	25.5	0.0	0.0	0.0
25.5	25.5	106.5	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	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.19	7.368	7.368	4.087	90.0	90.0	90.0
DFT	20.344	6.945	6.945	4.217	90.0	90.0	90.0

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

1	2	3	4	5	6
61.0	30.7	32.9	0.0	0.0	-15.3
30.7	61.0	32.9	0.0	0.0	15.3
32.9	32.9	63.2	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	35.7	0.0
-15.3	15.3	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.299	3.997	3.997	8.161	90.0	90.0	90.0
DFT	15.914	3.916	3.916	8.302	90.0	90.0	90.0

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

1	2	3	4	5	6
51.8	40.8	6.2	0.0	0.0	0.0
40.8	51.8	6.2	0.0	0.0	0.0
6.2	6.2	88.1	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	29.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.492	3.271	3.271	3.271	90.0	90.0	90.0
DFT	18.081	3.307	3.307	3.307	90.0	90.0	90.0

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

1	2	3	4	5	6
-25.4	35.6	35.6	0.0	0.0	0.0
35.6	-25.4	35.6	0.0	0.0	0.0
35.6	35.6	-25.4	0.0	0.0	0.0
0.0	0.0	0.0	51.8	0.0	0.0
0.0	0.0	0.0	0.0	51.8	0.0
0.0	0.0	0.0	0.0	0.0	51.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.798	4.294	4.294	4.294	90.0	90.0	90.0
DFT	19.274	4.256	4.256	4.256	90.0	90.0	90.0

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

1	2	3	4	5	6
72.2	44.0	44.0	0.0	0.0	0.0
44.0	72.2	44.0	0.0	0.0	0.0
44.0	44.0	72.2	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.815	4.096	4.096	7.086	90.0	90.0	90.0
DFT	20.078	4.17	4.17	6.93	90.0	90.0	90.0

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

1	2	3	4	5	6
134.7	38.0	45.8	0.0	0.0	0.0
38.0	134.7	45.8	0.0	0.0	0.0
45.8	45.8	197.5	0.0	0.0	0.0
0.0	0.0	0.0	41.3	0.0	0.0
0.0	0.0	0.0	0.0	41.3	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.111	4.03	4.03	15.87	90.0	90.0	90.0
DFT	15.921	3.937	3.937	16.435	90.0	90.0	90.0

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

1	2	3	4	5	6
73.9	71.5	61.3	0.0	0.0	0.0
71.5	73.9	61.3	0.0	0.0	0.0
61.3	61.3	98.5	0.0	0.0	0.0
0.0	0.0	0.0	-143929.4	0.0	0.0
0.0	0.0	0.0	0.0	-143929.4	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.064	5.248	5.248	5.248	90.0	90.0	90.0
DFT	18.307	5.271	5.271	5.271	90.0	90.0	90.0

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

1	2	3	4	5	6
-233792.7	-116850.0	-116850.0	21253.7	-21253.2	21250.6
-116850.0	25.6	82.3	0.0	0.0	0.0
-116850.0	82.3	25.6	0.0	0.0	0.0
21253.7	0.0	0.0	-185770.6	0.0	0.0
-21253.2	0.0	0.0	0.0	-185770.6	0.0
21250.6	0.0	0.0	0.0	0.0	-185770.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.563	7.032	7.032	3.956	90.0	90.0	90.0
DFT	19.205	6.911	6.911	4.021	90.0	90.0	90.0

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

1	2	3	4	5	6
92.6	48.0	38.7	0.0	0.0	0.0
48.0	92.6	38.7	0.0	0.0	0.0
38.7	38.7	126.1	0.0	0.0	0.0
0.0	0.0	0.0	47.4	0.0	0.0
0.0	0.0	0.0	0.0	47.4	0.0
0.0	0.0	0.0	0.0	0.0	40.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.782	7.013	7.013	4.091	90.0	90.0	120.0
DFT	19.359	6.048	6.048	4.889	90.0	90.0	120.0

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

1	2	3	4	5	6
63.0	30.0	23.6	0.0	0.0	0.0
30.0	63.0	23.6	0.0	0.0	0.0
23.6	23.6	125.1	0.0	0.0	0.0
0.0	0.0	0.0	45.8	0.0	0.0
0.0	0.0	0.0	0.0	45.8	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.245	4.015	14.309	6.512	76.9	90.0	90.0
DFT	19.016	3.729	15.432	5.949	90.0	90.0	90.0

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

1	2	3	4	5	6
175.3	89.8	106.9	-11.6	0.0	0.0
89.8	99.6	64.5	-3.7	0.0	0.0
106.9	64.5	216.7	-24.3	0.0	0.0
-11.6	-3.7	-24.3	44.9	0.0	0.0
0.0	0.0	0.0	0.0	66.9	-19.8
0.0	0.0	0.0	0.0	-19.8	61.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.367	3.799	3.799	6.804	90.0	90.0	90.0
DFT	18.855	4.409	4.409	5.82	90.0	90.0	90.0

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

1	2	3	4	5	6
172.9	67.7	88.6	0.0	0.0	0.0
67.7	172.9	88.6	0.0	0.0	0.0
88.6	88.6	280.5	0.0	0.0	0.0
0.0	0.0	0.0	60.4	0.0	0.0
0.0	0.0	0.0	0.0	60.4	0.0
0.0	0.0	0.0	0.0	0.0	39.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.133	6.375	11.041	4.122	90.0	90.0	90.0
DFT	16.182	5.664	9.795	4.667	90.0	90.0	90.0

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

1	2	3	4	5	6
131.2	68.6	57.0	0.0	0.0	0.0
68.6	131.2	57.0	0.0	0.0	0.0
57.0	57.0	133.2	0.0	0.0	0.0
0.0	0.0	0.0	24.2	0.0	0.0
0.0	0.0	0.0	0.0	24.2	0.0
0.0	0.0	0.0	0.0	0.0	31.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.085	6.125	6.106	8.412	90.0	90.0	119.67
DFT	16.125	5.701	5.701	9.165	90.0	90.0	120.0

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

1	2	3	4	5	6
51.6	18.6	46.1	0.0	0.0	1.5
18.6	52.1	46.1	0.0	0.0	1.3
46.1	46.1	104.6	0.0	0.0	-0.2
0.0	0.0	0.0	18.2	-0.6	0.0
0.0	0.0	0.0	-0.6	18.2	0.0
1.5	1.3	-0.2	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.236	7.005	7.005	4.073	90.0	90.0	120.0
DFT	19.672	7.072	7.072	4.088	90.0	90.0	120.0

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

1	2	3	4	5	6
130.5	67.7	52.9	0.0	0.0	0.0
67.7	130.5	52.9	0.0	0.0	0.0
52.9	52.9	167.6	0.0	0.0	0.0
0.0	0.0	0.0	64.5	0.0	0.0
0.0	0.0	0.0	0.0	64.5	0.0
0.0	0.0	0.0	0.0	0.0	31.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.608	6.872	6.872	3.305	90.0	90.0	90.0
DFT	15.836	6.915	6.915	3.311	90.0	90.0	90.0

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

1	2	3	4	5	6
54.7	32.9	13.9	0.0	0.0	10.6
32.9	54.7	13.9	0.0	0.0	-10.6
13.9	13.9	96.5	0.0	0.0	0.0
0.0	0.0	0.0	42.2	0.0	0.0
0.0	0.0	0.0	0.0	42.2	0.0
10.6	-10.6	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.119	4.96	6.623	8.05	90.0	90.0	114.06
DFT	20.542	5.626	5.626	8.993	90.0	90.0	120.0

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

1	2	3	4	5	6
51.5	37.8	45.3	0.0	0.0	-5.0
37.8	118.1	68.5	0.0	0.0	-0.4
45.3	68.5	145.3	0.0	0.0	3.2
0.0	0.0	0.0	56.2	-8.0	0.0
0.0	0.0	0.0	-8.0	22.6	0.0
-5.0	-0.4	3.2	0.0	0.0	29.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.045	5.048	5.048	6.95	90.0	90.0	120.0
DFT	16.791	4.992	4.992	7.002	90.0	90.0	120.0

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

1	2	3	4	5	6
68.9	50.4	66.3	0.0	0.0	0.0
50.4	68.9	66.3	0.0	0.0	0.0
66.3	66.3	101.9	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	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.882	6.71	6.71	6.71	90.0	90.0	90.0
DFT	16.325	6.392	6.392	6.392	90.0	90.0	90.0

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

1	2	3	4	5	6
133.3	64.7	64.7	0.0	0.0	0.0
64.7	133.3	64.7	0.0	0.0	0.0
64.7	64.7	133.3	0.0	0.0	0.0
0.0	0.0	0.0	37.1	0.0	0.0
0.0	0.0	0.0	0.0	37.1	0.0
0.0	0.0	0.0	0.0	0.0	37.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.147	6.815	3.361	5.447	90.0	90.0	104.28
DFT	17.214	4.665	4.665	5.479	90.0	90.0	120.0

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

1	2	3	4	5	6
219.1	73.0	73.6	0.0	0.0	19.0
73.0	180.5	72.4	0.0	0.0	-8.5
73.6	72.4	194.3	0.0	0.0	0.3
0.0	0.0	0.0	75.3	-1.4	0.0
0.0	0.0	0.0	-1.4	70.3	0.0
19.0	-8.5	0.3	0.0	0.0	45.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.046	4.004	4.004	4.004	90.0	90.0	90.0
DFT	15.838	3.986	3.986	3.986	90.0	90.0	90.0

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

1	2	3	4	5	6
102.3	59.9	59.9	0.0	0.0	0.0
59.9	102.3	59.9	0.0	0.0	0.0
59.9	59.9	102.3	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	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.225	3.183	3.183	8.308	90.0	90.0	120.0
DFT	18.022	3.14	3.14	8.442	90.0	90.0	120.0

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

1	2	3	4	5	6
101.6	39.3	44.1	0.0	0.0	0.0
39.3	101.6	44.1	0.0	0.0	0.0
44.1	44.1	240.6	0.0	0.0	0.0
0.0	0.0	0.0	59.9	0.0	0.0
0.0	0.0	0.0	0.0	59.9	0.0
0.0	0.0	0.0	0.0	0.0	31.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.08	4.171	4.171	9.693	90.0	90.0	90.0
DFT	19.594	4.248	4.248	8.686	90.0	90.0	90.0

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

1	2	3	4	5	6
77.6	53.5	30.4	0.0	0.0	0.0
53.5	77.6	30.4	0.0	0.0	0.0
30.4	30.4	53.1	0.0	0.0	0.0
0.0	0.0	0.0	24.0	0.0	0.0
0.0	0.0	0.0	0.0	24.0	0.0
0.0	0.0	0.0	0.0	0.0	41.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.921	8.045	8.045	2.769	90.0	90.0	90.0
DFT	19.518	7.149	7.149	3.819	90.0	90.0	90.0

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

1	2	3	4	5	6
-55.4	163.0	15.6	0.0	0.0	0.0
163.0	-81.5	18.4	0.0	0.0	0.0
15.6	18.4	124.6	0.0	0.0	0.0
0.0	0.0	0.0	28.8	0.0	0.0
0.0	0.0	0.0	0.0	28.8	0.0
0.0	0.0	0.0	0.0	0.0	47.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.616	5.316	5.316	8.514	90.0	90.0	124.02
DFT	16.312	5.207	5.207	8.335	90.0	90.0	120.0

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

1	2	3	4	5	6
141.6	86.3	70.7	0.0	0.0	13.7
86.3	191.8	60.2	0.0	0.0	23.5
70.7	60.2	196.4	0.0	0.0	-7.7
0.0	0.0	0.0	20.3	-0.1	0.0
0.0	0.0	0.0	-0.1	20.5	0.0
13.7	23.5	-7.7	0.0	0.0	44.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.409	5.103	5.103	7.745	90.0	90.0	120.0
DFT	19.236	5.145	5.145	7.552	90.0	90.0	120.0

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

1	2	3	4	5	6
89.7	61.6	54.7	0.0	0.0	0.0
61.6	89.7	54.7	0.0	0.0	0.0
54.7	54.7	129.5	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	18.4	0.0
0.0	0.0	0.0	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.448	6.658	6.658	6.658	90.0	90.0	90.0
DFT	17.956	6.598	6.598	6.598	90.0	90.0	90.0

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

1	2	3	4	5	6
20.4	37.9	37.9	89665.8	92283.2	-25470.1
37.9	20.4	37.9	77643.7	86697.7	-25467.2
37.9	37.9	20.4	29601.7	140527.9	-4420.7
89665.8	77643.7	29601.7	-22783.9	-40521.3	15288.8
92283.2	86697.7	140527.9	-40521.3	277768.6	-34691.9
-25470.1	-25467.2	-4420.7	15288.8	-34691.9	286722.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.822	6.135	6.135	9.731	90.0	90.0	120.0
DFT	19.306	6.016	6.016	9.855	90.0	90.0	120.0

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

1	2	3	4	5	6
74.2	33.7	37.3	0.0	0.0	0.0
33.7	74.2	37.3	0.0	0.0	0.0
37.3	37.3	116.6	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	18.4	0.0
0.0	0.0	0.0	0.0	0.0	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.243	4.245	4.245	17.973	90.0	90.0	90.0
DFT	19.491	4.286	4.286	16.975	90.0	90.0	90.0

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

1	2	3	4	5	6
79.2	43.8	35.6	0.0	0.0	0.0
43.8	79.2	35.6	0.0	0.0	0.0
35.6	35.6	33.0	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	21.8	0.0
0.0	0.0	0.0	0.0	0.0	32.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.103	2.912	2.912	4.034	90.0	90.0	90.0
DFT	17.469	2.97	2.97	3.96	90.0	90.0	90.0

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

1	2	3	4	5	6
96.4	46.8	66.3	0.0	0.0	0.0
46.8	96.4	66.3	0.0	0.0	0.0
66.3	66.3	165.5	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.391	6.995	6.995	6.995	90.0	90.0	90.0
DFT	20.151	6.857	6.857	6.857	90.0	90.0	90.0

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

1	2	3	4	5	6
112.4	64.7	64.7	0.0	0.0	0.0
64.7	112.4	64.7	0.0	0.0	0.0
64.7	64.7	112.4	0.0	0.0	0.0
0.0	0.0	0.0	41.8	0.0	0.0
0.0	0.0	0.0	0.0	41.8	0.0
0.0	0.0	0.0	0.0	0.0	41.8