gtinv-722 (Cu-Ag-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	Cu
1.0	0.0	Ag

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-58745-10-[Fe6Ge6Mg]	-3.28929	-3.29302
icsd-97006-01-[InMg2]	-3.28382	-3.28364
icsd-105521-01-[Al5W]	-3.2555	-3.2561
icsd-107998-01-[MoNi4]	-3.2249	-3.22663
icsd-150584-01-[Fe13Ge3]	-3.21252	-3.21062
icsd-167735-01-[Ru2B3]	-3.20281	-3.20278
icsd-609153-10-[AlPt3]	-3.16566	-3.16653
icsd-99787-01-[Fe3Pt]	-3.16562	-3.16616
icsd-260285-10-[UCl3]	-3.16548	-3.16646
icsd-181127-01-[Auricupride-AuCu3]	-3.1654	-3.16592
icsd-648572-10-[CuInPt2]	-3.1654	-3.16593
icsd-105191-10-[Al3Ti]	-3.16539	-3.16537
icsd-420250-10-[LiPd2Tl]	-3.16539	-3.16537
icsd-69199-10-[U3Si]	-3.16538	-3.16627
icsd-416747-10-[Al3Zr]	-3.16527	-3.16584
icsd-643301-10-[Au3Cd]	-3.16526	-3.16585
icsd-640726-01-[CuSmP2]	-3.16524	-3.16583
icsd-104506-10-[Ni3Sn]	-3.16523	-3.166
icsd-649037-10-[Ni3Ti]	-3.16506	-3.16634
icsd-188260-01-[Heusler-AlCu2Mn]	-3.12845	-3.13052
icsd-189695-10-[CuHg2Ti]	-3.12845	-3.13052
icsd-42773-01-[IrGe4]	-3.12773	-3.12426
icsd-625334-10-[Laves(2H)-MgZn2]	-3.10727	-3.1072
icsd-246555-01-[Co2Nd]	-3.10642	-3.10592
icsd-58471-10-[CuZr2]	-3.08717	-3.08826
icsd-58607-01-[Au2Ti]	-3.08716	-3.0882
icsd-652553-01-[AlCr2-MoSi2]	-3.08716	-3.08819
icsd-155842-01-[Co5Fe11]	-3.07557	-3.07074
icsd-69557-01-[CdI2(hP9)]	-3.06117	-3.05977
icsd-105726-10-[Pd5Ti3]	-3.04362	-3.04362
icsd-16504-10-[CrSi2]	-3.03576	-3.03497
icsd-629380-01-[Al3Os2]	-3.01743	-3.01678
icsd-409859-01-[La2Sb]	-3.01207	-3.01222
icsd-103995-10-[Ga3Ti2]	-3.01139	-3.01059
icsd-610464-01-[PbClF/Cu2Sb]	-3.00817	-3.00934
icsd-629406-01-[Cu4Ti3]	-3.00671	-3.00517
icsd-611176-10-[Fe2P]	-3.0033	-3.00759
icsd-105948-10-[InNi2]	-2.99139	-2.99199
icsd-161133-01-[Fe2Si(HT)]	-2.99139	-2.99198
icsd-648748-01-[Pd4Se]	-2.9853	-2.98421
icsd-16606-10-[Nb3Te4]	-2.98368	-2.98151
icsd-659829-10-[Al2Li3]	-2.96742	-2.96561
icsd-635642-10-[Hg5Mn2]	-2.959	-2.96577
icsd-59586-10-[Pd5Th3]	-2.93398	-2.93507
icsd-639879-01-[In5In4]	-2.91811	-2.91832
icsd-106325-01-[BiIn]	-2.91007	-2.91
icsd-42428-01-[Fe3Pt]	-2.91006	-2.91012
icsd-633467-01-[FeSe(tP2)]	-2.91005	-2.91029
icsd-108707-01-[HgMn]	-2.91005	-2.91029
icsd-59508-01-[AuCu]	-2.91005	-2.91029
icsd-611457-01-[NbAs]	-2.90577	-2.90615
icsd-105636-01-[PbU]	-2.90577	-2.90614
icsd-100654-01-[BiSe]	-2.8973	-2.89761
icsd-102712-01-[CoU]	-2.89639	-2.89707
icsd-650527-01-[CsCl]	-2.89602	-2.89702
icsd-659806-01-[GeTe(subcell)]	-2.89005	-2.89004
icsd-639037-01-[HgIn]	-2.89005	-2.89004
icsd-52294-01-[GeTe(supercell)]	-2.89005	-2.89004
icsd-618702-01-[ScTe]	-2.88791	-2.8876
icsd-611618-01-[TiAs]	-2.8879	-2.88761
icsd-626692-01-[Nickeline-NiAs]	-2.88552	-2.88487
icsd-168897-01-[LaI]	-2.88551	-2.88487
icsd-644708-01-[WC]	-2.88326	-2.88212
icsd-659856-01-[LiPt]	-2.88325	-2.88212
icsd-629406-10-[Cu4Ti3]	-2.87521	-2.87421
icsd-106786-01-[Hg2Pt]	-2.86688	-2.86633
icsd-5258-10-[FeSi2]	-2.86461	-2.86474
icsd-103775-01-[NaTl]	-2.85796	-2.8586
icsd-240119-01-[AlLi]	-2.85795	-2.85868
icsd-618295-01-[MoC1-x]	-2.85562	-2.85957
icsd-639879-10-[In5In4]	-2.84811	-2.84615
icsd-635060-01-[Fersilicite-FeSi]	-2.83429	-2.83904
icsd-655706-01-[Cu2Te(HT)]	-2.8318	-2.8319
icsd-629380-10-[Al3Os2]	-2.83149	-2.83222
icsd-103995-01-[Ga3Ti2]	-2.82051	-2.82009
icsd-105726-01-[Pd5Ti3]	-2.81252	-2.81277
icsd-639227-01-[Si2U3]	-2.8014	-2.80183
icsd-239-01-[Cu3Se2]	-2.79899	-2.79834
icsd-30446-10-[Fe2B]	-2.79451	-2.79466
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.7924	-2.79234
icsd-161109-01-[CoSn]	-2.78731	-2.78796
icsd-239-10-[Cu3Se2]	-2.78664	-2.78658
icsd-652553-10-[AlCr2-MoSi2]	-2.78091	-2.78057
icsd-58471-01-[CuZr2]	-2.7809	-2.78061
icsd-58607-10-[Au2Ti]	-2.78057	-2.78059
icsd-659829-01-[Al2Li3]	-2.77479	-2.77585
icsd-639227-10-[Si2U3]	-2.77309	-2.77167
icsd-59586-01-[Pd5Th3]	-2.76828	-2.76602
icsd-69557-10-[CdI2(hP9)]	-2.76233	-2.76161
icsd-185626-01-[Al3Ni2]	-2.76124	-2.76295
icsd-155842-10-[Co5Fe11]	-2.74584	-2.74616
icsd-635208-01-[CoGa3]	-2.74582	-2.75098
icsd-30446-01-[Fe2B]	-2.7448	-2.74484
icsd-105948-01-[InNi2]	-2.72818	-2.72901
icsd-161133-10-[Fe2Si(HT)]	-2.72815	-2.72903
icsd-16606-01-[Nb3Te4]	-2.72553	-2.71483
icsd-16504-01-[CrSi2]	-2.72333	-2.72318
icsd-611176-01-[Fe2P]	-2.72126	-2.724
icsd-185626-10-[Al3Ni2]	-2.72068	-2.71114
icsd-73839-01-[Ni3S2]	-2.71334	-2.71644
icsd-69199-01-[U3Si]	-2.69823	-2.69723
icsd-181127-10-[Auricupride-AuCu3]	-2.69797	-2.69611
icsd-99787-10-[Fe3Pt]	-2.69796	-2.69612
icsd-648572-01-[CuInPt2]	-2.69796	-2.69611
icsd-609153-01-[AlPt3]	-2.69795	-2.69689
icsd-643301-01-[Au3Cd]	-2.69715	-2.69628
icsd-640726-10-[CuSmP2]	-2.69715	-2.69628
icsd-416747-01-[Al3Zr]	-2.69715	-2.69628
icsd-105191-01-[Al3Ti]	-2.6961	-2.69604
icsd-420250-01-[LiPd2Tl]	-2.6961	-2.69604
icsd-649037-01-[Ni3Ti]	-2.69539	-2.69579
icsd-104506-01-[Ni3Sn]	-2.69225	-2.69432
icsd-260285-01-[UCl3]	-2.69202	-2.69408
icsd-262070-01-[AlLi(hP8)]	-2.69096	-2.69089
icsd-635642-01-[Hg5Mn2]	-2.67898	-2.67681
icsd-638227-01-[Fluorite-CaF2]	-2.6734	-2.67371
icsd-248490-01-[Pt2Si]	-2.67339	-2.67351
icsd-169457-01-[ZrH2]	-2.673	-2.67316
icsd-5258-01-[FeSi2]	-2.67277	-2.67209
icsd-189695-01-[CuHg2Ti]	-2.66344	-2.66346
icsd-188260-10-[Heusler-AlCu2Mn]	-2.66344	-2.66347
icsd-107998-10-[MoNi4]	-2.6587	-2.65997
icsd-610464-10-[PbClF/Cu2Sb]	-2.64897	-2.64809
icsd-409859-10-[La2Sb]	-2.64882	-2.64782
icsd-105521-10-[Al5W]	-2.63334	-2.63137
icsd-150584-10-[Fe13Ge3]	-2.62386	-2.62078
icsd-106786-10-[Hg2Pt]	-2.61528	-2.61699
icsd-42773-10-[IrGe4]	-2.6064	-2.59733
icsd-97006-10-[InMg2]	-2.5902	-2.5909
icsd-424636-01-[MnGa4]	-2.57191	-2.57178
icsd-639148-01-[NiHg4]	-2.57191	-2.57178
icsd-108762-01-[Hg4Pt]	-2.57191	-2.57178
icsd-42472-01-[CoO]	-2.57006	-2.56922
icsd-181788-01-[NaCl]	-2.57006	-2.56927
icsd-648748-10-[Pd4Se]	-2.56926	-2.56599
icsd-55492-01-[BaPt]	-2.56405	-2.56422
icsd-638227-10-[Fluorite-CaF2]	-2.56121	-2.56134
icsd-248490-10-[Pt2Si]	-2.56121	-2.56109
icsd-169457-10-[ZrH2]	-2.56116	-2.56117
icsd-635208-10-[CoGa3]	-2.56006	-2.56738
icsd-655706-10-[Cu2Te(HT)]	-2.54963	-2.54933
icsd-73839-10-[Ni3S2]	-2.4915	-2.4848
icsd-625334-01-[Laves(2H)-MgZn2]	-2.46309	-2.46306
icsd-246555-10-[Co2Nd]	-2.44215	-2.44199
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.41593	-2.41552
icsd-58745-01-[Fe6Ge6Mg]	-2.40626	-2.40172
icsd-424636-10-[MnGa4]	-2.37864	-2.37794
icsd-639148-10-[NiHg4]	-2.37864	-2.37793
icsd-108762-10-[Hg4Pt]	-2.37864	-2.37793
icsd-167735-10-[Ru2B3]	-2.3778	-2.38035

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.992	5.693	5.959	7.071	90.0	90.0	90.0
DFT	14.817	6.189	6.189	6.189	90.0	90.0	90.0

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

1	2	3	4	5	6
150.1	85.7	93.5	0.0	0.0	-2193.8
85.7	125.4	105.2	0.0	0.0	1633.2
93.5	105.2	118.7	0.0	0.0	-641.2
0.0	0.0	0.0	54.5	0.0	0.0
0.0	0.0	0.0	0.0	51.3	0.0
-2193.8	1633.2	-641.2	0.0	0.0	31.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.655	4.823	4.104	4.909	90.0	90.0	115.18
DFT	14.107	4.353	4.353	5.157	90.0	90.0	120.0

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

1	2	3	4	5	6
125.8	87.2	81.0	0.0	0.0	19.9
87.2	128.1	89.3	0.0	0.0	-21.3
81.0	89.3	178.2	0.0	0.0	-5.0
0.0	0.0	0.0	33.5	-5.3	0.0
0.0	0.0	0.0	-5.3	24.7	0.0
19.9	-21.3	-5.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.101	2.808	2.808	4.424	90.0	90.0	120.0
DFT	14.989	2.792	2.792	4.441	90.0	90.0	120.0

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

1	2	3	4	5	6
151.4	97.7	85.9	0.0	0.0	0.0
97.7	151.4	85.9	0.0	0.0	0.0
85.9	85.9	218.4	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	31.0	0.0
0.0	0.0	0.0	0.0	0.0	26.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.229	5.959	5.959	3.726	90.0	90.0	90.0
DFT	13.007	5.913	5.913	3.721	90.0	90.0	90.0

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

1	2	3	4	5	6
150.1	85.3	109.9	0.0	0.0	-16.2
85.3	150.1	109.9	0.0	0.0	16.2
109.9	109.9	133.1	0.0	0.0	0.0
0.0	0.0	0.0	61.5	0.0	0.0
0.0	0.0	0.0	0.0	61.5	0.0
-16.2	16.2	0.0	0.0	0.0	36.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.465	4.03	4.03	8.111	90.0	90.0	90.0
DFT	16.345	4.023	4.023	8.079	90.0	90.0	90.0

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

1	2	3	4	5	6
107.0	91.4	81.9	0.0	0.0	0.0
91.4	107.0	81.9	0.0	0.0	0.0
81.9	81.9	119.3	0.0	0.0	0.0
0.0	0.0	0.0	43.0	0.0	0.0
0.0	0.0	0.0	0.0	43.0	0.0
0.0	0.0	0.0	0.0	0.0	50.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.921	3.102	3.102	3.102	90.0	90.0	90.0
DFT	14.808	3.094	3.094	3.094	90.0	90.0	90.0

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

1	2	3	4	5	6
108.3	109.9	109.9	0.0	0.0	0.0
109.9	108.3	109.9	0.0	0.0	0.0
109.9	109.9	108.3	0.0	0.0	0.0
0.0	0.0	0.0	62.1	0.0	0.0
0.0	0.0	0.0	0.0	62.1	0.0
0.0	0.0	0.0	0.0	0.0	62.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.534	3.783	3.783	3.783	90.0	90.0	90.0
DFT	13.284	3.76	3.76	3.76	90.0	90.0	90.0

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

1	2	3	4	5	6
145.9	105.2	105.2	0.0	0.0	0.0
105.2	145.9	105.2	0.0	0.0	0.0
105.2	105.2	145.9	0.0	0.0	0.0
0.0	0.0	0.0	59.0	0.0	0.0
0.0	0.0	0.0	0.0	59.0	0.0
0.0	0.0	0.0	0.0	0.0	59.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.66	3.635	3.635	6.656	90.0	90.0	90.0
DFT	14.396	3.649	3.649	6.488	90.0	90.0	90.0

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

1	2	3	4	5	6
97.8	114.1	85.9	0.0	0.0	0.0
114.1	97.8	85.9	0.0	0.0	0.0
85.9	85.9	150.0	0.0	0.0	0.0
0.0	0.0	0.0	-23.9	0.0	0.0
0.0	0.0	0.0	0.0	-23.9	0.0
0.0	0.0	0.0	0.0	0.0	76.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.506	4.037	4.037	16.203	90.0	90.0	90.0
DFT	16.349	4.018	4.018	16.205	90.0	90.0	90.0

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

1	2	3	4	5	6
111.6	85.4	81.7	0.0	0.0	0.0
85.4	111.6	81.7	0.0	0.0	0.0
81.7	81.7	118.2	0.0	0.0	0.0
0.0	0.0	0.0	44.9	0.0	0.0
0.0	0.0	0.0	0.0	44.9	0.0
0.0	0.0	0.0	0.0	0.0	49.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.443	4.98	4.98	4.98	90.0	90.0	90.0
DFT	15.248	4.959	4.959	4.959	90.0	90.0	90.0

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

1	2	3	4	5	6
62.5	111.7	111.7	0.0	0.0	0.0
111.7	62.5	111.7	0.0	0.0	0.0
111.7	111.7	62.5	0.0	0.0	0.0
0.0	0.0	0.0	-67.8	0.0	0.0
0.0	0.0	0.0	0.0	-67.6	0.0
0.0	0.0	0.0	0.0	0.0	-67.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.563	7.39	7.39	2.85	90.0	90.0	90.0
DFT	15.35	7.323	7.323	2.863	90.0	90.0	90.0

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

1	2	3	4	5	6
303989.6	739891.3	63129.1	191445.7	0.0	-4.9
739891.3	304025.0	63143.1	191445.7	0.0	7.0
63129.1	63143.1	128.0	133682.5	0.0	0.0
191445.7	191445.7	133682.5	35.8	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
-4.9	7.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.594	5.369	5.369	4.356	90.0	90.0	120.0
DFT	13.3	5.327	5.327	4.33	90.0	90.0	120.0

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

1	2	3	4	5	6
148.0	98.2	78.5	0.0	0.0	0.0
98.2	148.0	78.5	0.0	0.0	0.0
78.5	78.5	202.8	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.6	0.0
0.0	0.0	0.0	0.0	0.0	24.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.161	2.804	13.53	7.668	90.0	90.0	90.0
DFT	16.099	2.794	13.511	7.676	90.0	90.0	90.0

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

1	2	3	4	5	6
159.2	60.2	69.5	0.0	0.0	0.0
60.2	134.2	93.4	0.0	0.0	0.0
69.5	93.4	145.7	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	16.2	0.0
0.0	0.0	0.0	0.0	0.0	19.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.848	3.866	3.866	6.762	90.0	90.0	90.0
DFT	16.745	3.844	3.844	6.798	90.0	90.0	90.0

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

1	2	3	4	5	6
100.8	95.5	67.0	0.0	0.0	0.0
95.5	100.8	67.0	0.0	0.0	0.0
67.0	67.0	148.5	0.0	0.0	0.0
0.0	0.0	0.0	-51.2	0.0	0.0
0.0	0.0	0.0	0.0	-51.2	0.0
0.0	0.0	0.0	0.0	0.0	63.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.461	5.729	5.729	4.633	90.0	90.0	120.0
DFT	16.377	5.695	5.695	4.665	90.0	90.0	120.0

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

1	2	3	4	5	6
126.1	74.3	59.3	0.0	0.0	0.0
74.3	126.1	59.3	0.0	0.0	0.0
59.3	59.3	146.6	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	19.9	0.0
0.0	0.0	0.0	0.0	0.0	25.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.495	5.725	5.725	9.299	90.0	90.0	120.0
DFT	16.367	5.694	5.694	9.326	90.0	90.0	120.0

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

1	2	3	4	5	6
130.5	74.9	59.8	0.0	0.0	0.0
74.9	130.5	59.8	0.0	0.0	0.0
59.8	59.8	148.7	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	24.9	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.32	7.462	7.462	2.673	90.0	90.0	120.0
DFT	14.115	7.427	7.427	2.659	90.0	90.0	120.0

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

1	2	3	4	5	6
142.0	129.7	63.9	0.0	0.0	0.0
129.7	142.0	63.9	0.0	0.0	0.0
63.9	63.9	201.8	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.768	6.427	6.427	4.059	90.0	90.0	90.0
DFT	16.658	6.469	6.469	3.981	90.0	90.0	90.0

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

1	2	3	4	5	6
119.5	72.4	84.4	0.0	0.0	-13.8
72.4	119.5	84.4	0.0	0.0	13.8
84.4	84.4	102.7	0.0	0.0	0.0
0.0	0.0	0.0	43.2	0.0	0.0
0.0	0.0	0.0	0.0	43.2	0.0
-13.8	13.8	0.0	0.0	0.0	31.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.037	4.939	4.939	7.974	90.0	90.0	120.0
DFT	13.905	4.927	4.927	7.937	90.0	90.0	120.0

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

1	2	3	4	5	6
178.7	96.5	91.8	0.0	0.0	0.0
96.5	178.7	91.8	0.0	0.0	0.0
91.8	91.8	185.8	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.7	0.0
0.0	0.0	0.0	0.0	0.0	41.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.219	4.856	4.856	7.149	90.0	90.0	120.0
DFT	16.054	4.839	4.839	7.124	90.0	90.0	120.0

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

1	2	3	4	5	6
151.8	93.2	63.4	0.0	0.0	0.0
93.2	151.8	63.4	0.0	0.0	0.0
63.4	63.4	182.3	0.0	0.0	0.0
0.0	0.0	0.0	-32.3	0.0	0.0
0.0	0.0	0.0	0.0	-32.3	0.0
0.0	0.0	0.0	0.0	0.0	29.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.411	6.404	6.404	6.404	90.0	90.0	90.0
DFT	16.454	6.409	6.409	6.409	90.0	90.0	90.0

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

1	2	3	4	5	6
88.3	90.5	90.5	0.0	0.0	0.0
90.5	88.3	90.5	0.0	0.0	0.0
90.5	90.5	88.3	0.0	0.0	0.0
0.0	0.0	0.0	45.1	0.0	0.0
0.0	0.0	0.0	0.0	45.1	0.0
0.0	0.0	0.0	0.0	0.0	45.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.034	4.494	4.494	5.499	90.0	90.0	120.0
DFT	16.022	4.5	4.5	5.483	90.0	90.0	120.0

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

1	2	3	4	5	6
148.6	104.9	57.1	0.0	0.0	0.0
104.9	148.6	57.1	0.0	0.0	0.0
57.1	57.1	176.4	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	21.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.525	4.043	4.043	4.043	90.0	90.0	90.0
DFT	16.319	4.026	4.026	4.026	90.0	90.0	90.0

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

1	2	3	4	5	6
113.5	79.2	79.2	0.0	0.0	0.0
79.2	113.5	79.2	0.0	0.0	0.0
79.2	79.2	113.5	0.0	0.0	0.0
0.0	0.0	0.0	46.4	0.0	0.0
0.0	0.0	0.0	0.0	46.4	0.0
0.0	0.0	0.0	0.0	0.0	46.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.135	2.814	2.814	8.83	90.0	90.0	120.0
DFT	14.979	2.795	2.795	8.859	90.0	90.0	120.0

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

1	2	3	4	5	6
150.8	95.8	86.3	0.0	0.0	0.0
95.8	150.8	86.3	0.0	0.0	0.0
86.3	86.3	205.8	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	0.0
0.0	0.0	0.0	0.0	30.6	0.0
0.0	0.0	0.0	0.0	0.0	27.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.519	3.783	3.783	7.558	90.0	90.0	90.0
DFT	13.289	3.759	3.759	7.523	90.0	90.0	90.0

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

1	2	3	4	5	6
134.3	108.6	97.7	0.0	0.0	0.0
108.6	134.3	97.7	0.0	0.0	0.0
97.7	97.7	129.8	0.0	0.0	0.0
0.0	0.0	0.0	53.8	0.0	0.0
0.0	0.0	0.0	0.0	53.8	0.0
0.0	0.0	0.0	0.0	0.0	61.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.02	7.32	7.32	2.99	90.0	90.0	90.0
DFT	15.872	7.321	7.321	2.961	90.0	90.0	90.0

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

1	2	3	4	5	6
110.4	97.2	93.6	0.0	0.0	0.0
97.2	110.4	93.6	0.0	0.0	0.0
93.6	93.6	119.5	0.0	0.0	0.0
0.0	0.0	0.0	46.5	0.0	0.0
0.0	0.0	0.0	0.0	46.5	0.0
0.0	0.0	0.0	0.0	0.0	30.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.044	4.937	4.937	9.121	90.0	90.0	120.0
DFT	18.278	5.361	5.361	8.811	90.0	90.0	120.0

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

1	2	3	4	5	6
136.2	89.7	81.2	0.0	0.0	0.0
89.7	136.2	81.2	0.0	0.0	0.0
81.2	81.2	176.3	0.0	0.0	0.0
0.0	0.0	0.0	25.8	0.0	0.0
0.0	0.0	0.0	0.0	25.8	0.0
0.0	0.0	0.0	0.0	0.0	23.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.238	4.649	4.649	6.845	90.0	90.0	120.0
DFT	13.967	4.622	4.622	6.795	90.0	90.0	120.0

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

1	2	3	4	5	6
173.3	97.1	69.7	0.0	0.0	0.0
97.1	173.3	69.7	0.0	0.0	0.0
69.7	69.7	203.8	0.0	0.0	0.0
0.0	0.0	0.0	-29.9	0.0	0.0
0.0	0.0	0.0	0.0	-29.9	0.0
0.0	0.0	0.0	0.0	0.0	38.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.115	6.23	6.23	6.23	90.0	90.0	90.0
DFT	15.01	6.216	6.216	6.216	90.0	90.0	90.0

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

1	2	3	4	5	6
96.2	103.6	103.6	0.0	0.0	0.0
103.6	96.2	103.6	0.0	0.0	0.0
103.6	103.6	96.2	0.0	0.0	0.0
0.0	0.0	0.0	38.0	0.0	0.0
0.0	0.0	0.0	0.0	38.0	0.0
0.0	0.0	0.0	0.0	0.0	38.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.562	5.359	5.359	8.724	90.0	90.0	120.0
DFT	13.291	5.321	5.321	8.672	90.0	90.0	120.0

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

1	2	3	4	5	6
165.4	98.2	80.0	0.0	0.0	0.0
98.2	165.4	80.0	0.0	0.0	0.0
80.0	80.0	199.3	0.0	0.0	0.0
0.0	0.0	0.0	30.4	0.0	0.0
0.0	0.0	0.0	0.0	30.4	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.534	3.782	3.782	15.14	90.0	90.0	90.0
DFT	13.306	3.759	3.759	15.071	90.0	90.0	90.0

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

1	2	3	4	5	6
141.5	108.0	103.7	0.0	0.0	0.0
108.0	141.5	103.7	0.0	0.0	0.0
103.7	103.7	142.4	0.0	0.0	0.0
0.0	0.0	0.0	55.9	0.0	0.0
0.0	0.0	0.0	0.0	55.9	0.0
0.0	0.0	0.0	0.0	0.0	60.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.989	2.814	2.814	3.785	90.0	90.0	90.0
DFT	14.806	2.81	2.81	3.751	90.0	90.0	90.0

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

1	2	3	4	5	6
169.8	71.6	96.9	0.0	0.0	0.0
71.6	169.8	96.9	0.0	0.0	0.0
96.9	96.9	125.1	0.0	0.0	0.0
0.0	0.0	0.0	53.0	0.0	0.0
0.0	0.0	0.0	0.0	53.0	0.0
0.0	0.0	0.0	0.0	0.0	23.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.627	6.019	6.019	6.019	90.0	90.0	90.0
DFT	13.399	5.985	5.985	5.985	90.0	90.0	90.0

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

1	2	3	4	5	6
91.9	109.1	109.1	0.0	0.0	0.0
109.1	91.9	109.1	0.0	0.0	0.0
109.1	109.1	91.9	0.0	0.0	0.0
0.0	0.0	0.0	58.8	0.0	0.0
0.0	0.0	0.0	0.0	58.8	0.0
0.0	0.0	0.0	0.0	0.0	58.8