gtinv-441 (Zn-Au-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	Zn
0.1667	-0.1021	icsd-105521-01-[Al5W]
0.25	-0.1523	icsd-104506-10-[Ni3Sn]
0.25	-0.1523	icsd-260285-10-[UCl3]
0.4	-0.1962	icsd-185626-01-[Al3Ni2]
0.5	-0.2206	icsd-635060-01-[Fersilicite-FeSi]
0.625	-0.1831	icsd-59586-01-[Pd5Th3]
0.75	-0.1333	icsd-640726-10-[CuSmP2]
0.75	-0.1333	icsd-643301-01-[Au3Cd]
0.75	-0.1333	icsd-416747-01-[Al3Zr]
1.0	0.0	Au

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]	-2.86649	-2.86574
icsd-58745-01-[Fe6Ge6Mg]	-2.79843	-2.80041
icsd-105521-10-[Al5W]	-2.79823	-2.79787
icsd-107998-10-[MoNi4]	-2.74788	-2.74796
icsd-150584-10-[Fe13Ge3]	-2.74149	-2.74199
icsd-42773-10-[IrGe4]	-2.70206	-2.7057
icsd-648748-10-[Pd4Se]	-2.69165	-2.69158
icsd-416747-01-[Al3Zr]	-2.68843	-2.69091
icsd-643301-01-[Au3Cd]	-2.68842	-2.69092
icsd-640726-10-[CuSmP2]	-2.68835	-2.69086
icsd-649037-01-[Ni3Ti]	-2.68438	-2.68576
icsd-104506-01-[Ni3Sn]	-2.68237	-2.68198
icsd-260285-01-[UCl3]	-2.68236	-2.68186
icsd-181127-10-[Auricupride-AuCu3]	-2.68146	-2.68152
icsd-69199-01-[U3Si]	-2.68136	-2.68132
icsd-609153-01-[AlPt3]	-2.68136	-2.68146
icsd-648572-01-[CuInPt2]	-2.68136	-2.68145
icsd-99787-10-[Fe3Pt]	-2.68136	-2.68143
icsd-105191-01-[Al3Ti]	-2.67752	-2.6776
icsd-420250-01-[LiPd2Tl]	-2.67752	-2.6776
icsd-189695-01-[CuHg2Ti]	-2.64643	-2.64657
icsd-188260-10-[Heusler-AlCu2Mn]	-2.64643	-2.64657
icsd-167735-10-[Ru2B3]	-2.62394	-2.62495
icsd-635642-01-[Hg5Mn2]	-2.61143	-2.61035
icsd-155842-10-[Co5Fe11]	-2.57271	-2.57274
icsd-635208-10-[CoGa3]	-2.56252	-2.564
icsd-424636-10-[MnGa4]	-2.55714	-2.55713
icsd-639148-10-[NiHg4]	-2.55714	-2.55713
icsd-108762-10-[Hg4Pt]	-2.55714	-2.55713
icsd-58471-01-[CuZr2]	-2.55416	-2.5542
icsd-58607-10-[Au2Ti]	-2.55412	-2.55417
icsd-652553-10-[AlCr2-MoSi2]	-2.55412	-2.55417
icsd-161133-10-[Fe2Si(HT)]	-2.55329	-2.55304
icsd-105948-01-[InNi2]	-2.55329	-2.55304
icsd-16504-01-[CrSi2]	-2.52524	-2.52521
icsd-611176-01-[Fe2P]	-2.52086	-2.5203
icsd-30446-01-[Fe2B]	-2.50518	-2.50499
icsd-59586-01-[Pd5Th3]	-2.49546	-2.4953
icsd-610464-10-[PbClF/Cu2Sb]	-2.49214	-2.49196
icsd-69557-10-[CdI2(hP9)]	-2.48999	-2.48941
icsd-5258-01-[FeSi2]	-2.48636	-2.48627
icsd-409859-10-[La2Sb]	-2.48523	-2.48515
icsd-105726-01-[Pd5Ti3]	-2.48521	-2.48549
icsd-169457-10-[ZrH2]	-2.48269	-2.48236
icsd-248490-10-[Pt2Si]	-2.48257	-2.48221
icsd-638227-10-[Fluorite-CaF2]	-2.48257	-2.48223
icsd-106786-10-[Hg2Pt]	-2.47239	-2.47236
icsd-629380-10-[Al3Os2]	-2.44459	-2.44442
icsd-103995-01-[Ga3Ti2]	-2.44149	-2.44094
icsd-655706-10-[Cu2Te(HT)]	-2.41238	-2.41238
icsd-185626-10-[Al3Ni2]	-2.40062	-2.40096
icsd-639227-10-[Si2U3]	-2.39944	-2.3993
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.3939	-2.39326
icsd-239-10-[Cu3Se2]	-2.3858	-2.38572
icsd-639879-10-[In5In4]	-2.36558	-2.36557
icsd-659829-01-[Al2Li3]	-2.36198	-2.36132
icsd-629406-10-[Cu4Ti3]	-2.33571	-2.33568
icsd-246555-10-[Co2Nd]	-2.32303	-2.32265
icsd-73839-10-[Ni3S2]	-2.31437	-2.31341
icsd-635060-01-[Fersilicite-FeSi]	-2.29018	-2.28992
icsd-16606-01-[Nb3Te4]	-2.28828	-2.28854
icsd-105636-01-[PbU]	-2.28299	-2.28296
icsd-611457-01-[NbAs]	-2.28299	-2.28295
icsd-625334-01-[Laves(2H)-MgZn2]	-2.28249	-2.28241
icsd-650527-01-[CsCl]	-2.28076	-2.28076
icsd-633467-01-[FeSe(tP2)]	-2.28072	-2.28065
icsd-108707-01-[HgMn]	-2.28069	-2.28067
icsd-42428-01-[Fe3Pt]	-2.28067	-2.28057
icsd-59508-01-[AuCu]	-2.28066	-2.28058
icsd-106325-01-[BiIn]	-2.28062	-2.28022
icsd-102712-01-[CoU]	-2.2803	-2.28028
icsd-55492-01-[BaPt]	-2.23233	-2.23243
icsd-659856-01-[LiPt]	-2.22652	-2.22657
icsd-644708-01-[WC]	-2.22652	-2.22657
icsd-618295-01-[MoC1-x]	-2.22397	-2.22375
icsd-168897-01-[LaI]	-2.207	-2.20672
icsd-626692-01-[Nickeline-NiAs]	-2.207	-2.20671
icsd-618702-01-[ScTe]	-2.20511	-2.20504
icsd-611618-01-[TiAs]	-2.20511	-2.20503
icsd-659806-01-[GeTe(subcell)]	-2.20316	-2.20294
icsd-639037-01-[HgIn]	-2.20316	-2.20296
icsd-52294-01-[GeTe(supercell)]	-2.20316	-2.20294
icsd-100654-01-[BiSe]	-2.18348	-2.18306
icsd-240119-01-[AlLi]	-2.17148	-2.1712
icsd-103775-01-[NaTl]	-2.17147	-2.1717
icsd-161109-01-[CoSn]	-2.16021	-2.16028
icsd-639879-01-[In5In4]	-2.13633	-2.13617
icsd-181788-01-[NaCl]	-2.13465	-2.134
icsd-42472-01-[CoO]	-2.1346	-2.13442
icsd-16606-10-[Nb3Te4]	-2.11189	-2.11199
icsd-262070-01-[AlLi(hP8)]	-2.09231	-2.09186
icsd-185626-01-[Al3Ni2]	-2.07131	-2.07139
icsd-629380-01-[Al3Os2]	-2.06618	-2.06581
icsd-103995-10-[Ga3Ti2]	-2.04984	-2.05025
icsd-639227-01-[Si2U3]	-2.04114	-2.04132
icsd-629406-01-[Cu4Ti3]	-2.03738	-2.03701
icsd-105726-10-[Pd5Ti3]	-2.01192	-2.01199
icsd-239-01-[Cu3Se2]	-2.00101	-2.00094
icsd-659829-10-[Al2Li3]	-1.99781	-1.99829
icsd-59586-10-[Pd5Th3]	-1.99061	-1.99072
icsd-73839-01-[Ni3S2]	-1.93798	-1.93829
icsd-652553-01-[AlCr2-MoSi2]	-1.91665	-1.91654
icsd-58471-10-[CuZr2]	-1.91665	-1.91654
icsd-58607-01-[Au2Ti]	-1.91665	-1.91654
icsd-611176-10-[Fe2P]	-1.91134	-1.91345
icsd-16504-10-[CrSi2]	-1.90095	-1.90076
icsd-169457-01-[ZrH2]	-1.89682	-1.89689
icsd-638227-01-[Fluorite-CaF2]	-1.89681	-1.89669
icsd-248490-01-[Pt2Si]	-1.89681	-1.89711
icsd-161133-01-[Fe2Si(HT)]	-1.88875	-1.88843
icsd-105948-10-[InNi2]	-1.88875	-1.88843
icsd-610464-01-[PbClF/Cu2Sb]	-1.87524	-1.87509
icsd-409859-01-[La2Sb]	-1.85565	-1.85552
icsd-155842-01-[Co5Fe11]	-1.83694	-1.83788
icsd-246555-01-[Co2Nd]	-1.8328	-1.83263
icsd-106786-01-[Hg2Pt]	-1.83187	-1.83165
icsd-69557-01-[CdI2(hP9)]	-1.82419	-1.82415
icsd-30446-10-[Fe2B]	-1.81363	-1.81333
icsd-625334-10-[Laves(2H)-MgZn2]	-1.80835	-1.80805
icsd-655706-01-[Cu2Te(HT)]	-1.80434	-1.80423
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.78623	-1.78614
icsd-5258-10-[FeSi2]	-1.78584	-1.78564
icsd-260285-10-[UCl3]	-1.73584	-1.73564
icsd-104506-10-[Ni3Sn]	-1.73582	-1.73587
icsd-635642-10-[Hg5Mn2]	-1.72817	-1.7237
icsd-649037-10-[Ni3Ti]	-1.72297	-1.72444
icsd-420250-10-[LiPd2Tl]	-1.71608	-1.71577
icsd-105191-10-[Al3Ti]	-1.71608	-1.71577
icsd-643301-10-[Au3Cd]	-1.70545	-1.70455
icsd-640726-01-[CuSmP2]	-1.70543	-1.70459
icsd-416747-10-[Al3Zr]	-1.70542	-1.70459
icsd-181127-01-[Auricupride-AuCu3]	-1.70202	-1.70192
icsd-648572-10-[CuInPt2]	-1.70202	-1.70192
icsd-609153-10-[AlPt3]	-1.70202	-1.70161
icsd-99787-01-[Fe3Pt]	-1.70201	-1.70191
icsd-69199-10-[U3Si]	-1.70194	-1.70155
icsd-188260-01-[Heusler-AlCu2Mn]	-1.66938	-1.67011
icsd-189695-10-[CuHg2Ti]	-1.66938	-1.67011
icsd-635208-01-[CoGa3]	-1.62524	-1.63038
icsd-107998-01-[MoNi4]	-1.58347	-1.58298
icsd-42773-01-[IrGe4]	-1.55659	-1.56015
icsd-167735-01-[Ru2B3]	-1.5449	-1.54496
icsd-648748-01-[Pd4Se]	-1.53958	-1.53918
icsd-105521-01-[Al5W]	-1.52364	-1.5235
icsd-150584-01-[Fe13Ge3]	-1.50498	-1.50213
icsd-424636-01-[MnGa4]	-1.44116	-1.44061
icsd-108762-01-[Hg4Pt]	-1.44116	-1.44061
icsd-639148-01-[NiHg4]	-1.44116	-1.44061
icsd-97006-01-[InMg2]	-1.33906	-1.33914
icsd-58745-10-[Fe6Ge6Mg]	-1.1872	-1.18504

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.185	6.374	6.374	6.374	90.0	90.0	90.0
DFT	16.12	6.365	6.365	6.365	90.0	90.0	90.0

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

1	2	3	4	5	6
116.4	114.0	114.0	0.0	0.0	0.0
114.0	116.4	114.0	0.0	0.0	0.0
114.0	114.0	116.4	0.0	0.0	0.0
0.0	0.0	0.0	44.1	0.0	0.0
0.0	0.0	0.0	0.0	44.1	0.0
0.0	0.0	0.0	0.0	0.0	44.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.38	4.762	4.331	5.35	90.0	90.0	117.04
DFT	16.025	4.517	4.517	5.441	90.0	90.0	120.0

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

1	2	3	4	5	6
84.8	86.3	67.9	0.0	0.0	-8.2
86.3	124.9	77.2	0.0	0.0	-19.5
67.9	77.2	136.1	0.0	0.0	-6.4
0.0	0.0	0.0	16.5	-6.9	0.0
0.0	0.0	0.0	-6.9	6.5	0.0
-8.2	-19.5	-6.4	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.682	3.031	3.031	4.192	90.0	90.0	120.0
DFT	16.57	3.011	3.011	4.222	90.0	90.0	120.0

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

1	2	3	4	5	6
99.0	76.6	100.4	0.0	0.0	0.0
76.6	99.0	100.4	0.0	0.0	0.0
100.4	100.4	149.0	0.0	0.0	0.0
0.0	0.0	0.0	45.4	0.0	0.0
0.0	0.0	0.0	0.0	45.4	0.0
0.0	0.0	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.416	6.238	6.238	3.961	90.0	90.0	90.0
DFT	15.359	6.287	6.287	3.886	90.0	90.0	90.0

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

1	2	3	4	5	6
102.0	74.8	75.8	0.0	0.0	0.9
74.8	102.0	75.8	0.0	0.0	-0.9
75.8	75.8	109.9	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
0.9	-0.9	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.197	4.051	4.051	8.384	90.0	90.0	90.0
DFT	17.101	4.047	4.047	8.355	90.0	90.0	90.0

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

1	2	3	4	5	6
112.7	144.6	117.6	0.0	0.0	0.0
144.6	112.7	117.6	0.0	0.0	0.0
117.6	117.6	147.2	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	32.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.185	3.187	3.187	3.187	90.0	90.0	90.0
DFT	16.155	3.185	3.185	3.185	90.0	90.0	90.0

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

1	2	3	4	5	6
116.4	114.0	114.0	0.0	0.0	0.0
114.0	116.4	114.0	0.0	0.0	0.0
114.0	114.0	116.4	0.0	0.0	0.0
0.0	0.0	0.0	44.1	0.0	0.0
0.0	0.0	0.0	0.0	44.1	0.0
0.0	0.0	0.0	0.0	0.0	44.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.538	3.961	3.961	3.961	90.0	90.0	90.0
DFT	15.477	3.956	3.956	3.956	90.0	90.0	90.0

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

1	2	3	4	5	6
112.0	79.6	79.6	0.0	0.0	0.0
79.6	112.0	79.6	0.0	0.0	0.0
79.6	79.6	112.0	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.04	3.655	3.655	7.654	90.0	90.0	90.0
DFT	16.987	3.634	3.634	7.718	90.0	90.0	90.0

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

1	2	3	4	5	6
64.0	86.4	87.1	0.0	0.0	0.0
86.4	64.0	87.1	0.0	0.0	0.0
87.1	87.1	143.0	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	26.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.13	4.096	4.096	16.336	90.0	90.0	90.0
DFT	17.074	4.065	4.065	16.531	90.0	90.0	90.0

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

1	2	3	4	5	6
145.6	124.7	122.5	0.0	0.0	0.0
124.7	145.6	122.5	0.0	0.0	0.0
122.5	122.5	154.1	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.455	5.087	5.087	5.087	90.0	90.0	90.0
DFT	16.426	5.084	5.084	5.084	90.0	90.0	90.0

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

1	2	3	4	5	6
139.7	105.5	105.5	0.0	0.0	0.0
105.5	139.7	105.5	0.0	0.0	0.0
105.5	105.5	139.7	0.0	0.0	0.0
0.0	0.0	0.0	20.0	0.0	0.0
0.0	0.0	0.0	0.0	20.0	0.0
0.0	0.0	0.0	0.0	0.0	20.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.06	7.107	7.107	3.377	90.0	90.0	90.0
DFT	17.037	7.156	7.156	3.327	90.0	90.0	90.0

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

1	2	3	4	5	6
123.6	94.1	90.6	0.0	0.0	0.0
94.1	123.6	90.6	0.0	0.0	0.0
90.6	90.6	117.2	0.0	0.0	0.0
0.0	0.0	0.0	45.0	0.0	0.0
0.0	0.0	0.0	0.0	45.0	0.0
0.0	0.0	0.0	0.0	0.0	32.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.496	5.649	5.649	4.486	90.0	90.0	120.0
DFT	15.433	5.643	5.643	4.477	90.0	90.0	120.0

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

1	2	3	4	5	6
136.4	85.9	79.6	0.0	0.0	0.0
85.9	136.4	79.6	0.0	0.0	0.0
79.6	79.6	134.8	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	25.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.189	2.955	13.846	7.561	90.0	90.0	90.0
DFT	17.116	2.996	13.632	7.544	90.0	90.0	90.0

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

1	2	3	4	5	6
141.7	102.2	106.1	0.0	0.0	0.0
102.2	160.9	101.1	0.0	0.0	0.0
106.1	101.1	145.3	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	2.4	0.0
0.0	0.0	0.0	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.719	3.926	3.926	6.896	90.0	90.0	90.0
DFT	17.602	3.902	3.902	6.936	90.0	90.0	90.0

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

1	2	3	4	5	6
108.6	101.0	82.7	0.0	0.0	0.0
101.0	108.6	82.7	0.0	0.0	0.0
82.7	82.7	142.8	0.0	0.0	0.0
0.0	0.0	0.0	-264057.8	0.0	0.0
0.0	0.0	0.0	0.0	-264057.9	0.0
0.0	0.0	0.0	0.0	0.0	39.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.14	5.781	5.781	4.737	90.0	90.0	120.0
DFT	17.068	5.769	5.769	4.737	90.0	90.0	120.0

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

1	2	3	4	5	6
156.4	118.5	118.8	0.0	0.0	0.0
118.5	156.4	118.8	0.0	0.0	0.0
118.8	118.8	165.7	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	18.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.133	5.775	5.775	9.492	90.0	90.0	120.0
DFT	17.056	5.766	5.766	9.476	90.0	90.0	120.0

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

1	2	3	4	5	6
164.7	123.4	110.6	0.0	0.0	0.0
123.4	164.7	110.6	0.0	0.0	0.0
110.6	110.6	158.3	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	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.351	3.073	12.879	7.436	90.0	90.0	90.0
DFT	16.256	3.029	12.925	7.474	90.0	90.0	90.0

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

1	2	3	4	5	6
77.5	70.9	70.9	0.0	0.0	0.0
70.9	153.2	106.2	0.0	0.0	0.0
70.9	106.2	153.2	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	14.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.4	6.742	6.742	3.828	90.0	90.0	90.0
DFT	17.287	6.546	6.546	4.034	90.0	90.0	90.0

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

1	2	3	4	5	6
134.3	106.5	122.0	0.0	0.0	-0.5
106.5	134.3	122.0	0.0	0.0	0.5
122.0	122.0	139.2	0.0	0.0	0.0
0.0	0.0	0.0	29.6	0.0	0.0
0.0	0.0	0.0	0.0	29.6	0.0
-0.5	0.5	0.0	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.609	5.142	5.142	8.18	90.0	90.0	120.0
DFT	15.536	5.143	5.143	8.14	90.0	90.0	120.0

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

1	2	3	4	5	6
137.5	34232.4	93.2	34159.1	-34159.1	34158.8
34232.4	68438.5	174328.7	34159.1	-34159.1	34159.1
93.2	174328.7	125.3	174226.6	-174226.6	174226.6
34159.1	34159.1	174226.6	34.4	0.0	0.0
-34159.1	-34159.1	-174226.6	0.0	34.4	0.0
34158.8	34159.1	174226.6	0.0	0.0	23.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.097	4.939	4.939	7.283	90.0	90.0	120.0
DFT	17.004	4.941	4.941	7.239	90.0	90.0	120.0

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

1	2	3	4	5	6
143.8	133.1	81.9	0.0	0.0	0.0
133.1	143.8	81.9	0.0	0.0	0.0
81.9	81.9	143.2	0.0	0.0	0.0
0.0	0.0	0.0	-11.7	0.0	0.0
0.0	0.0	0.0	0.0	-11.7	0.0
0.0	0.0	0.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.223	6.507	6.507	6.507	90.0	90.0	90.0
DFT	17.193	6.504	6.504	6.504	90.0	90.0	90.0

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

1	2	3	4	5	6
121.3	136.2	136.2	0.0	0.0	0.0
136.2	121.3	136.2	0.0	0.0	0.0
136.2	136.2	121.3	0.0	0.0	0.0
0.0	0.0	0.0	21.1	0.0	0.0
0.0	0.0	0.0	0.0	21.1	0.0
0.0	0.0	0.0	0.0	0.0	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.899	4.54	4.54	5.68	90.0	90.0	120.0
DFT	16.839	4.535	4.535	5.673	90.0	90.0	120.0

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

1	2	3	4	5	6
161.7	130.0	93.6	0.0	0.0	0.0
130.0	161.7	93.6	0.0	0.0	0.0
93.6	93.6	172.8	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	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.171	4.095	4.095	4.095	90.0	90.0	90.0
DFT	17.098	4.09	4.09	4.09	90.0	90.0	90.0

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

1	2	3	4	5	6
143.0	118.0	118.0	0.0	0.0	0.0
118.0	143.0	118.0	0.0	0.0	0.0
118.0	118.0	143.0	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	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.499	2.943	2.943	8.797	90.0	90.0	120.0
DFT	16.409	2.935	2.935	8.8	90.0	90.0	120.0

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

1	2	3	4	5	6
119.8	106.2	87.8	0.0	0.0	0.0
106.2	119.8	87.8	0.0	0.0	0.0
87.8	87.8	169.4	0.0	0.0	0.0
0.0	0.0	0.0	23.1	0.0	0.0
0.0	0.0	0.0	0.0	23.1	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.476	3.995	3.995	7.755	90.0	90.0	90.0
DFT	15.405	3.976	3.976	7.795	90.0	90.0	90.0

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

1	2	3	4	5	6
128.8	69.2	89.9	0.0	0.0	0.0
69.2	128.8	89.9	0.0	0.0	0.0
89.9	89.9	148.6	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.979	7.337	7.337	3.154	90.0	90.0	90.0
DFT	16.856	7.293	7.293	3.17	90.0	90.0	90.0

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

1	2	3	4	5	6
-14.1	240.1	100.5	0.0	0.0	0.0
240.1	-12.5	94.7	0.0	0.0	0.0
100.5	94.7	105.7	0.0	0.0	0.0
0.0	0.0	0.0	39.1	0.0	0.0
0.0	0.0	0.0	0.0	39.1	0.0
0.0	0.0	0.0	0.0	0.0	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.909	6.61	6.61	7.651	90.0	90.0	142.63
DFT	19.305	5.479	5.479	8.911	90.0	90.0	120.0

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

1	2	3	4	5	6
155.9	118.2	134.0	0.0	7903.7	-5.9
118.2	147.7	129.9	0.0	8443.7	2.7
134.0	129.9	171.8	0.0	9056.5	-1.6
0.0	0.0	0.0	38.4	2.7	0.0
7903.7	8443.7	9056.5	2.7	34.3	206.2
-5.9	2.7	-1.6	0.0	206.2	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.195	4.714	4.714	7.575	90.0	90.0	120.0
DFT	16.234	4.697	4.697	7.648	90.0	90.0	120.0

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

1	2	3	4	5	6
173.8	106.2	83.4	0.0	0.0	0.0
106.2	173.8	83.4	0.0	0.0	0.0
83.4	83.4	64.8	0.0	0.0	0.0
0.0	0.0	0.0	-12.2	0.0	0.0
0.0	0.0	0.0	0.0	-12.2	0.0
0.0	0.0	0.0	0.0	0.0	33.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.558	6.423	6.423	6.423	90.0	90.0	90.0
DFT	16.482	6.413	6.413	6.413	90.0	90.0	90.0

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

1	2	3	4	5	6
97.4	123.0	123.0	0.0	0.0	0.0
123.0	97.4	123.0	0.0	0.0	0.0
123.0	123.0	97.4	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	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.582	5.681	5.681	8.92	90.0	90.0	120.0
DFT	15.47	5.65	5.65	8.955	90.0	90.0	120.0

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

1	2	3	4	5	6
120.4	80.6	82.1	0.0	0.0	0.0
80.6	120.4	82.1	0.0	0.0	0.0
82.1	82.1	143.2	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	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.445	3.985	3.985	15.563	90.0	90.0	90.0
DFT	15.456	3.948	3.948	15.869	90.0	90.0	90.0

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

1	2	3	4	5	6
109.0	66.3	77.6	0.0	0.0	0.0
66.3	109.0	77.6	0.0	0.0	0.0
77.6	77.6	109.2	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.185	3.187	3.187	3.187	90.0	90.0	90.0
DFT	16.123	3.161	3.161	3.227	90.0	90.0	90.0

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

1	2	3	4	5	6
116.4	114.0	114.0	0.0	0.0	0.0
114.0	116.4	114.0	0.0	0.0	0.0
114.0	114.0	116.4	0.0	0.0	0.0
0.0	0.0	0.0	44.1	0.0	0.0
0.0	0.0	0.0	0.0	44.1	0.0
0.0	0.0	0.0	0.0	0.0	44.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.62	6.299	6.299	6.299	90.0	90.0	90.0
DFT	15.571	6.292	6.292	6.292	90.0	90.0	90.0

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

1	2	3	4	5	6
75.2	97.9	97.9	0.0	0.0	0.0
97.9	75.2	97.9	0.0	0.0	0.0
97.9	97.9	75.2	0.0	0.0	0.0
0.0	0.0	0.0	40.0	0.0	0.0
0.0	0.0	0.0	0.0	40.0	0.0
0.0	0.0	0.0	0.0	0.0	40.0