pair-60 (Ge-Sr-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	Ge
0.375	-0.5148	icsd-59586-10-[Pd5Th3]
0.5	-0.5597	icsd-262070-01-[AlLi(hP8)]
0.6667	-0.5116	icsd-638227-10-[Fluorite-CaF2]
0.6667	-0.5116	icsd-248490-10-[Pt2Si]
0.6667	-0.5116	icsd-169457-10-[ZrH2]
1.0	0.0	Sr

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-260285-10-[UCl3]	-3.50467	-3.50643
icsd-104506-10-[Ni3Sn]	-3.50456	-3.50642
icsd-59586-10-[Pd5Th3]	-3.44857	-3.44817
icsd-107998-01-[MoNi4]	-3.43507	-3.43492
icsd-167735-01-[Ru2B3]	-3.42116	-3.42061
icsd-649037-10-[Ni3Ti]	-3.41933	-3.43526
icsd-246555-01-[Co2Nd]	-3.38333	-3.38258
icsd-58745-10-[Fe6Ge6Mg]	-3.38076	-3.3753
icsd-150584-01-[Fe13Ge3]	-3.37621	-3.37303
icsd-97006-01-[InMg2]	-3.37396	-3.37355
icsd-625334-10-[Laves(2H)-MgZn2]	-3.36497	-3.36478
icsd-69199-10-[U3Si]	-3.36265	-3.36293
icsd-609153-10-[AlPt3]	-3.3624	-3.36283
icsd-648572-10-[CuInPt2]	-3.3624	-3.3627
icsd-181127-01-[Auricupride-AuCu3]	-3.3624	-3.3627
icsd-99787-01-[Fe3Pt]	-3.36237	-3.36265
icsd-42773-01-[IrGe4]	-3.355	-3.3884
icsd-635642-10-[Hg5Mn2]	-3.33733	-3.34598
icsd-648748-01-[Pd4Se]	-3.33039	-3.3316
icsd-610464-01-[PbClF/Cu2Sb]	-3.32574	-3.32658
icsd-640726-01-[CuSmP2]	-3.32146	-3.32582
icsd-416747-10-[Al3Zr]	-3.32144	-3.32582
icsd-643301-10-[Au3Cd]	-3.32134	-3.3258
icsd-58607-01-[Au2Ti]	-3.3161	-3.31593
icsd-652553-01-[AlCr2-MoSi2]	-3.3161	-3.31593
icsd-58471-10-[CuZr2]	-3.31609	-3.31593
icsd-105521-01-[Al5W]	-3.31471	-3.3153
icsd-409859-01-[La2Sb]	-3.3125	-3.31262
icsd-105191-10-[Al3Ti]	-3.28979	-3.28931
icsd-420250-10-[LiPd2Tl]	-3.28979	-3.28931
icsd-155842-01-[Co5Fe11]	-3.26793	-3.27339
icsd-105726-10-[Pd5Ti3]	-3.26271	-3.26331
icsd-611176-10-[Fe2P]	-3.24682	-3.25632
icsd-629380-01-[Al3Os2]	-3.23167	-3.23093
icsd-239-01-[Cu3Se2]	-3.22568	-3.22491
icsd-106786-01-[Hg2Pt]	-3.21296	-3.21243
icsd-16606-10-[Nb3Te4]	-3.201	-3.20239
icsd-73839-01-[Ni3S2]	-3.20088	-3.20483
icsd-103995-10-[Ga3Ti2]	-3.19968	-3.19987
icsd-69557-01-[CdI2(hP9)]	-3.18929	-3.18702
icsd-16504-10-[CrSi2]	-3.18724	-3.18649
icsd-659829-10-[Al2Li3]	-3.16646	-3.17084
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.16166	-3.16073
icsd-189695-10-[CuHg2Ti]	-3.16018	-3.17162
icsd-188260-01-[Heusler-AlCu2Mn]	-3.16017	-3.17162
icsd-105948-10-[InNi2]	-3.12716	-3.12699
icsd-161133-01-[Fe2Si(HT)]	-3.12715	-3.12699
icsd-639879-01-[In5In4]	-3.11421	-3.112
icsd-635208-01-[CoGa3]	-3.08643	-3.07904
icsd-42428-01-[Fe3Pt]	-3.07797	-3.07808
icsd-106325-01-[BiIn]	-3.07797	-3.07852
icsd-108707-01-[HgMn]	-3.07797	-3.07808
icsd-59508-01-[AuCu]	-3.07797	-3.07808
icsd-633467-01-[FeSe(tP2)]	-3.07797	-3.07809
icsd-650527-01-[CsCl]	-3.07104	-3.07426
icsd-102712-01-[CoU]	-3.07104	-3.07425
icsd-629406-01-[Cu4Ti3]	-3.07004	-3.06864
icsd-5258-10-[FeSi2]	-3.05403	-3.05424
icsd-161109-01-[CoSn]	-3.03737	-3.03743
icsd-100654-01-[BiSe]	-2.95885	-2.95804
icsd-639227-10-[Si2U3]	-2.95396	-2.95466
icsd-639879-10-[In5In4]	-2.95037	-2.95035
icsd-185626-01-[Al3Ni2]	-2.90486	-2.90303
icsd-611457-01-[NbAs]	-2.9	-2.90162
icsd-105636-01-[PbU]	-2.9	-2.90162
icsd-52294-01-[GeTe(supercell)]	-2.89207	-2.89236
icsd-639037-01-[HgIn]	-2.89207	-2.89236
icsd-659806-01-[GeTe(subcell)]	-2.89207	-2.89236
icsd-635060-01-[Fersilicite-FeSi]	-2.88962	-2.89523
icsd-618702-01-[ScTe]	-2.88769	-2.88749
icsd-611618-01-[TiAs]	-2.88769	-2.88749
icsd-626692-01-[Nickeline-NiAs]	-2.88416	-2.88388
icsd-168897-01-[LaI]	-2.88416	-2.88388
icsd-16606-01-[Nb3Te4]	-2.88404	-2.91801
icsd-30446-10-[Fe2B]	-2.87852	-2.8789
icsd-55492-01-[BaPt]	-2.87356	-2.87356
icsd-659856-01-[LiPt]	-2.86235	-2.86037
icsd-644708-01-[WC]	-2.86235	-2.86037
icsd-185626-10-[Al3Ni2]	-2.85539	-2.84421
icsd-629380-10-[Al3Os2]	-2.82817	-2.82752
icsd-248490-10-[Pt2Si]	-2.82811	-2.82855
icsd-169457-10-[ZrH2]	-2.82811	-2.82855
icsd-638227-10-[Fluorite-CaF2]	-2.82811	-2.82856
icsd-639227-01-[Si2U3]	-2.82525	-2.82522
icsd-618295-01-[MoC1-x]	-2.81768	-2.82041
icsd-638227-01-[Fluorite-CaF2]	-2.81062	-2.80926
icsd-248490-01-[Pt2Si]	-2.81062	-2.8103
icsd-169457-01-[ZrH2]	-2.8106	-2.81019
icsd-611176-01-[Fe2P]	-2.80367	-2.81641
icsd-262070-01-[AlLi(hP8)]	-2.79314	-2.79255
icsd-103995-01-[Ga3Ti2]	-2.78501	-2.78674
icsd-629406-10-[Cu4Ti3]	-2.78324	-2.78652
icsd-59586-01-[Pd5Th3]	-2.77986	-2.77968
icsd-105948-01-[InNi2]	-2.7791	-2.77794
icsd-161133-10-[Fe2Si(HT)]	-2.77909	-2.77794
icsd-610464-10-[PbClF/Cu2Sb]	-2.76524	-2.76812
icsd-105726-01-[Pd5Ti3]	-2.76417	-2.76516
icsd-655706-01-[Cu2Te(HT)]	-2.75146	-2.75158
icsd-181788-01-[NaCl]	-2.722	-2.72024
icsd-42472-01-[CoO]	-2.722	-2.72028
icsd-30446-01-[Fe2B]	-2.71879	-2.72006
icsd-73839-10-[Ni3S2]	-2.70022	-2.7239
icsd-106786-10-[Hg2Pt]	-2.67829	-2.67994
icsd-409859-10-[La2Sb]	-2.6731	-2.67375
icsd-103775-01-[NaTl]	-2.66975	-2.67005
icsd-240119-01-[AlLi]	-2.66968	-2.67022
icsd-659829-01-[Al2Li3]	-2.66328	-2.66307
icsd-58471-01-[CuZr2]	-2.6631	-2.66234
icsd-58607-10-[Au2Ti]	-2.66304	-2.66231
icsd-652553-10-[AlCr2-MoSi2]	-2.66301	-2.66231
icsd-424636-01-[MnGa4]	-2.61502	-2.61484
icsd-108762-01-[Hg4Pt]	-2.61502	-2.61484
icsd-639148-01-[NiHg4]	-2.61502	-2.61484
icsd-5258-01-[FeSi2]	-2.60791	-2.60923
icsd-239-10-[Cu3Se2]	-2.55237	-2.55212
icsd-16504-01-[CrSi2]	-2.50331	-2.5044
icsd-155842-10-[Co5Fe11]	-2.47761	-2.47938
icsd-69557-10-[CdI2(hP9)]	-2.47431	-2.47544
icsd-635208-10-[CoGa3]	-2.36836	-2.37147
icsd-260285-01-[UCl3]	-2.36094	-2.36028
icsd-104506-01-[Ni3Sn]	-2.36091	-2.36025
icsd-635642-01-[Hg5Mn2]	-2.35345	-2.3626
icsd-649037-01-[Ni3Ti]	-2.32618	-2.34106
icsd-181127-10-[Auricupride-AuCu3]	-2.32583	-2.32731
icsd-648572-01-[CuInPt2]	-2.32583	-2.32731
icsd-99787-10-[Fe3Pt]	-2.32583	-2.32731
icsd-609153-01-[AlPt3]	-2.32582	-2.32729
icsd-69199-01-[U3Si]	-2.3258	-2.3273
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.27807	-2.27816
icsd-640726-10-[CuSmP2]	-2.25759	-2.25694
icsd-416747-01-[Al3Zr]	-2.25758	-2.25694
icsd-643301-01-[Au3Cd]	-2.25751	-2.25687
icsd-107998-10-[MoNi4]	-2.25342	-2.25397
icsd-420250-01-[LiPd2Tl]	-2.21871	-2.21888
icsd-105191-01-[Al3Ti]	-2.21871	-2.21888
icsd-648748-10-[Pd4Se]	-2.2013	-2.19908
icsd-188260-10-[Heusler-AlCu2Mn]	-2.16624	-2.16245
icsd-189695-01-[CuHg2Ti]	-2.16624	-2.16246
icsd-42773-10-[IrGe4]	-2.15865	-2.15546
icsd-655706-10-[Cu2Te(HT)]	-2.15262	-2.15115
icsd-167735-10-[Ru2B3]	-2.13277	-2.13238
icsd-424636-10-[MnGa4]	-2.11869	-2.11678
icsd-108762-10-[Hg4Pt]	-2.11869	-2.11678
icsd-639148-10-[NiHg4]	-2.11869	-2.11678
icsd-150584-10-[Fe13Ge3]	-1.98467	-1.98272
icsd-97006-10-[InMg2]	-1.92737	-1.92639
icsd-105521-10-[Al5W]	-1.90604	-1.90878
icsd-625334-01-[Laves(2H)-MgZn2]	-1.87921	-1.87912
icsd-246555-10-[Co2Nd]	-1.78781	-1.78689
icsd-58745-01-[Fe6Ge6Mg]	-1.51364	-1.51322

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.793	7.348	7.348	7.348	90.0	90.0	90.0
DFT	28.753	7.72	7.72	7.72	90.0	90.0	90.0

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

1	2	3	4	5	6
305.5	72.9	72.9	0.0	0.0	0.0
72.9	305.5	72.9	0.0	0.0	0.0
72.9	72.9	305.5	0.0	0.0	0.0
0.0	0.0	0.0	174.3	0.0	0.0
0.0	0.0	0.0	0.0	174.3	0.0
0.0	0.0	0.0	0.0	0.0	174.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.805	5.874	5.874	6.369	90.0	90.0	135.21
DFT	25.494	5.27	5.27	6.359	90.0	90.0	120.0

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

1	2	3	4	5	6
85.3	28.3	9.1	0.0	0.0	8.4
28.3	102.7	28.1	0.0	0.0	0.2
9.1	28.1	136.6	0.0	0.0	9.4
0.0	0.0	0.0	16.5	1.3	0.0
0.0	0.0	0.0	1.3	14.0	0.0
8.4	0.2	9.4	0.0	0.0	32.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.035	3.855	3.855	4.823	90.0	90.0	120.0
DFT	31.234	3.863	3.863	4.834	90.0	90.0	120.0

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

1	2	3	4	5	6
32.5	16.9	28.4	0.0	0.0	0.0
16.9	32.5	28.4	0.0	0.0	0.0
28.4	28.4	128.8	0.0	0.0	0.0
0.0	0.0	0.0	28.4	0.0	0.0
0.0	0.0	0.0	0.0	28.4	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.233	8.211	8.211	3.446	90.0	90.0	90.0
DFT	23.574	7.838	7.838	3.837	90.0	90.0	90.0

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

1	2	3	4	5	6
106.7	13.5	18.3	0.0	0.0	-2.3
13.5	106.7	18.3	0.0	0.0	2.3
18.3	18.3	119.6	0.0	0.0	0.0
0.0	0.0	0.0	37.0	0.0	0.0
0.0	0.0	0.0	0.0	37.0	0.0
-2.3	2.3	0.0	0.0	0.0	-28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.786	5.267	5.267	10.321	90.0	90.0	90.0
DFT	36.064	5.248	5.248	10.477	90.0	90.0	90.0

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

1	2	3	4	5	6
-85.4	105.2	-5.0	0.0	0.0	0.0
105.2	-85.5	-5.0	0.0	0.0	0.0
-5.0	-5.0	24.5	0.0	0.0	0.0
0.0	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.793	3.674	3.674	3.674	90.0	90.0	90.0
DFT	28.754	3.86	3.86	3.86	90.0	90.0	90.0

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

1	2	3	4	5	6
305.5	72.9	72.9	0.0	0.0	0.0
72.9	305.5	72.9	0.0	0.0	0.0
72.9	72.9	305.5	0.0	0.0	0.0
0.0	0.0	0.0	174.3	0.0	0.0
0.0	0.0	0.0	0.0	174.3	0.0
0.0	0.0	0.0	0.0	0.0	174.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.625	4.49	4.49	4.49	90.0	90.0	90.0
DFT	22.659	4.492	4.492	4.492	90.0	90.0	90.0

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

1	2	3	4	5	6
145.5	29.4	29.4	0.0	0.0	0.0
29.4	145.5	29.4	0.0	0.0	0.0
29.4	29.4	145.5	0.0	0.0	0.0
0.0	0.0	0.0	47.1	0.0	0.0
0.0	0.0	0.0	0.0	47.1	0.0
0.0	0.0	0.0	0.0	0.0	47.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.633	3.273	3.272	13.802	90.0	90.0	90.0
DFT	27.044	4.858	4.858	6.877	90.0	90.0	90.0

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

1	2	3	4	5	6
718029098.6	626024136.3	17387198.8	76909297.1	159130494.7	-94045921.3
626024136.3	-40552039.1	260612365.8	133428206.4	154341446.3	15303886.8
17387198.8	260612365.8	29055275.7	53583392.2	29225862.7	-379153395.3
76909297.1	133428206.4	53583392.2	162676824.8	14448163.8	-580861165.9
159130494.7	154341446.3	29225862.7	14448163.8	-203783308.6	900743950.9
-94045921.3	15303886.8	-379153395.3	-580861165.9	900743950.9	-64389448.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.605	5.198	5.198	21.673	90.0	90.0	90.0
DFT	36.231	5.274	5.274	20.839	90.0	90.0	90.0

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

1	2	3	4	5	6
12.5	59.4	23.7	0.0	0.0	0.0
59.4	12.5	23.7	0.0	0.0	0.0
23.7	23.7	53.0	0.0	0.0	0.0
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.745	6.289	6.273	6.309	77.74	103.98	80.67
DFT	30.036	6.217	6.217	6.217	90.0	90.0	90.0

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

1	2	3	4	5	6
112.0	47.3	52.8	-4.2	3.9	-7.5
47.3	116.6	51.3	-10.3	-0.2	1.4
52.8	51.3	134.4	15.9	-12.1	-0.5
-4.2	-10.3	15.9	30.6	-1.0	6.4
3.9	-0.2	-12.1	-1.0	40.4	-0.1
-7.5	1.4	-0.5	6.4	-0.1	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.027	9.005	9.005	3.58	90.0	90.0	90.0
DFT	29.097	9.027	9.027	3.571	90.0	90.0	90.0

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

1	2	3	4	5	6
61604.6	20273.3	-6375.3	7627.1	0.0	7305.4
20273.3	-101920.8	6443.1	-7626.1	0.0	-7313.0
-6375.3	6443.1	31.4	0.0	0.0	0.0
7627.1	-7626.1	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
7305.4	-7313.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.003	6.636	6.636	5.036	90.0	90.0	120.0
DFT	24.009	6.601	6.601	5.089	90.0	90.0	120.0

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

1	2	3	4	5	6
70.2	42.7	6.4	0.0	0.0	0.0
42.7	70.2	6.4	0.0	0.0	0.0
6.4	6.4	136.5	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.207	5.116	14.438	8.336	90.0	90.0	90.0
DFT	34.351	4.967	14.697	8.471	90.0	90.0	90.0

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

1	2	3	4	5	6
71.4	15.0	15.0	0.0	0.0	0.0
15.0	66.8	17.1	0.0	0.0	0.0
15.0	17.1	66.8	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	37.4	0.0
0.0	0.0	0.0	0.0	0.0	37.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.182	5.183	5.183	8.083	90.0	90.0	90.0
DFT	35.798	5.166	5.166	8.048	90.0	90.0	90.0

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

1	2	3	4	5	6
53.4	-2.9	17.3	0.0	0.0	0.0
-2.9	53.4	17.3	0.0	0.0	0.0
17.3	17.3	69.9	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.729	8.551	8.551	5.146	90.0	90.0	120.0
DFT	35.412	7.538	7.538	5.757	90.0	90.0	120.0

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

1	2	3	4	5	6
20.7	3.6	9.1	0.0	0.0	0.0
3.6	20.7	9.1	0.0	0.0	0.0
9.1	9.1	49.8	0.0	0.0	0.0
0.0	0.0	0.0	24.5	0.0	0.0
0.0	0.0	0.0	0.0	24.5	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.617	7.479	7.479	11.765	90.0	90.0	120.0
DFT	35.503	7.43	7.43	11.883	90.0	90.0	120.0

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

1	2	3	4	5	6
19.4	18693.9	5.9	0.0	0.0	18680.4
18693.9	37401.8	-43106.6	0.0	-0.1	18680.2
5.9	-43106.6	40.1	0.0	0.0	-43116.7
0.0	0.0	0.0	4.3	0.0	0.1
0.0	-0.1	0.0	0.0	4.3	0.0
18680.4	18680.2	-43116.7	0.1	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.988	4.461	14.952	8.632	90.0	90.0	90.0
DFT	31.908	4.082	15.546	9.051	90.0	90.0	90.0

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

1	2	3	4	5	6
69.5	30.1	30.1	0.0	0.0	0.0
30.1	53.9	33.8	0.0	0.0	0.0
30.1	33.8	53.9	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
0.0	0.0	0.0	0.0	0.0	23.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.582	10.287	10.287	4.024	90.0	90.0	90.0
DFT	42.796	10.32	10.32	4.019	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	42.2	31.2	0.0	0.0	0.0
42.2	43.3	31.2	0.0	0.0	0.0
31.2	31.2	61.8	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.175	5.853	5.853	9.778	90.0	90.0	120.0
DFT	23.898	5.766	5.766	9.959	90.0	90.0	120.0

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

1	2	3	4	5	6
47.3	15.3	26.9	0.0	0.0	0.0
15.3	47.3	26.9	0.0	0.0	0.0
26.9	26.9	116.4	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	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.417	6.023	6.023	9.286	90.0	90.0	120.0
DFT	33.204	5.991	5.991	9.614	90.0	90.0	120.0

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

1	2	3	4	5	6
32.3	24.0	30.0	0.0	0.0	0.0
24.0	32.3	30.0	0.0	0.0	0.0
30.0	30.0	52.2	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.544	8.362	8.362	8.362	90.0	90.0	90.0
DFT	36.989	8.396	8.396	8.396	90.0	90.0	90.0

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

1	2	3	4	5	6
19.0	-0.9	-0.9	0.0	0.0	0.0
-0.9	19.0	-0.9	0.0	0.0	0.0
-0.9	-0.9	19.0	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.195	5.492	5.492	7.395	90.0	90.0	120.0
DFT	32.748	5.46	5.46	7.611	90.0	90.0	120.0

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

1	2	3	4	5	6
80.7	38.7	-1.2	0.0	0.0	0.0
38.7	80.7	-1.2	0.0	0.0	0.0
-1.2	-1.2	55.9	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	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.099	5.246	5.246	5.246	90.0	90.0	90.0
DFT	35.766	5.23	5.23	5.23	90.0	90.0	90.0

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

1	2	3	4	5	6
78.1	39.0	39.0	0.0	0.0	0.0
39.0	78.1	39.0	0.0	0.0	0.0
39.0	39.0	78.1	0.0	0.0	0.0
0.0	0.0	0.0	18.7	0.0	0.0
0.0	0.0	0.0	0.0	18.7	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.76	3.879	3.879	9.445	90.0	90.0	120.0
DFT	31.059	3.882	3.882	9.52	90.0	90.0	120.0

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

1	2	3	4	5	6
40.4	21.9	34.7	0.0	0.0	0.0
21.9	40.4	34.7	0.0	0.0	0.0
34.7	34.7	167.4	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	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.21	4.408	4.408	9.965	90.0	90.0	90.0
DFT	22.927	4.452	4.452	9.253	90.0	90.0	90.0

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

1	2	3	4	5	6
87.9	58.5	27.3	0.0	-74496.5	0.0
58.5	87.9	27.3	0.0	-74496.5	0.0
27.3	27.3	114.0	0.0	-115208.9	0.0
0.0	0.0	0.0	-44.8	-0.5	0.0
-74496.5	-74496.5	-115208.9	-0.5	-10.8	-1869.4
0.0	0.0	0.0	0.0	-1869.4	39.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.367	8.467	8.467	4.655	90.0	90.0	90.0
DFT	32.632	8.276	8.276	4.765	90.0	90.0	90.0

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

1	2	3	4	5	6
44.1	30.9	46.5	0.0	0.0	0.0
30.9	44.1	46.5	0.0	0.0	0.0
46.5	46.5	86.4	0.0	0.0	0.0
0.0	0.0	0.0	25.0	0.0	0.0
0.0	0.0	0.0	0.0	25.0	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.273	11.185	11.185	7.366	90.0	90.0	144.79
DFT	38.611	7.233	7.233	10.226	90.0	90.0	120.0

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

1	2	3	4	5	6
35.6	23.4	25.4	0.0	-10169.8	3.5
23.4	56.1	27.2	0.0	10171.5	3.7
25.4	27.2	102.9	0.0	0.5	0.7
0.0	0.0	0.0	-9240.7	5055.9	0.0
-10169.8	10171.5	0.5	5055.9	-1349.6	-14412.0
3.5	3.7	0.7	0.0	-14412.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.538	6.321	6.321	8.899	80.69	99.31	138.98
DFT	27.788	6.126	6.126	7.695	90.0	90.0	120.0

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

1	2	3	4	5	6
221.1	100.7	106.3	-16.8	23.7	20.1
100.7	226.7	67.6	3.7	11.2	-18.7
106.3	67.6	247.5	0.0	0.1	-16.8
-16.8	3.7	0.0	37.1	-10.1	-4.8
23.7	11.2	0.1	-10.1	60.4	-12.5
20.1	-18.7	-16.8	-4.8	-12.5	67.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.676	7.713	7.713	7.713	90.0	90.0	90.0
DFT	28.771	7.721	7.721	7.721	90.0	90.0	90.0

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

1	2	3	4	5	6
48.1	69.5	69.5	-90974.4	0.0	-15607.5
69.5	48.1	69.5	15607.5	0.0	-15602.5
69.5	69.5	48.1	15602.5	0.0	90974.4
-90974.4	15607.5	15602.5	-70904.1	0.0	0.0
0.0	0.0	0.0	0.0	-580294.6	0.0
-15607.5	-15602.5	90974.4	0.0	0.0	-70904.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.754	6.497	6.497	9.958	90.0	90.0	120.0
DFT	23.371	6.513	6.513	10.18	90.0	90.0	120.0

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

1	2	3	4	5	6
135.7	51.8	38.7	0.0	0.0	0.0
51.8	135.7	38.7	0.0	0.0	0.0
38.7	38.7	148.5	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	42.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.175	4.457	4.457	21.884	90.0	90.0	90.0
DFT	22.741	4.456	4.456	18.328	90.0	90.0	90.0

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

1	2	3	4	5	6
153.0	85.9	61.9	0.0	0.0	0.0
85.9	153.0	61.9	0.0	0.0	0.0
61.9	61.9	81.2	0.0	0.0	0.0
0.0	0.0	0.0	66.4	0.0	0.0
0.0	0.0	0.0	0.0	66.4	0.0
0.0	0.0	0.0	0.0	0.0	66.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.739	3.523	3.523	4.471	90.0	90.0	90.0
DFT	27.858	3.531	3.531	4.469	90.0	90.0	90.0

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

1	2	3	4	5	6
71.6	19.9	69.1	0.0	0.0	0.0
19.9	71.6	69.1	0.0	0.0	0.0
69.1	69.1	146.3	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	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.565	7.224	7.224	7.224	90.0	90.0	90.0
DFT	23.955	7.264	7.264	7.264	90.0	90.0	90.0

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

1	2	3	4	5	6
79.9	54.0	54.0	0.0	-42282.2	0.0
54.0	79.9	54.0	0.0	-107762.7	0.0
54.0	54.0	79.9	0.0	-18753.3	0.0
0.0	0.0	0.0	-215.6	0.0	0.0
-42282.2	-107762.7	-18753.3	0.0	-112.3	0.0
0.0	0.0	0.0	0.0	0.0	-215.3