gtinv-257 (Li-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	Li
0.2	-0.3031	icsd-107998-01-[MoNi4]
0.25	-0.3318	icsd-188260-01-[Heusler-AlCu2Mn]
0.25	-0.3318	icsd-105191-10-[Al3Ti]
0.25	-0.3318	icsd-420250-10-[LiPd2Tl]
0.25	-0.3318	icsd-189695-10-[CuHg2Ti]
0.3333	-0.3148	icsd-611176-10-[Fe2P]
0.5	-0.2775	icsd-42428-01-[Fe3Pt]
0.5	-0.2775	icsd-108707-01-[HgMn]
0.5	-0.2775	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2775	icsd-59508-01-[AuCu]
0.5	-0.2775	icsd-106325-01-[BiIn]
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-97006-10-[InMg2]	-3.27442	-3.27417
icsd-58745-01-[Fe6Ge6Mg]	-3.26276	-3.26376
icsd-105521-10-[Al5W]	-3.2497	-3.25124
icsd-107998-10-[MoNi4]	-3.22718	-3.22686
icsd-167735-10-[Ru2B3]	-3.22706	-3.22739
icsd-42773-10-[IrGe4]	-3.22268	-3.24631
icsd-609153-01-[AlPt3]	-3.21036	-3.21059
icsd-69199-01-[U3Si]	-3.21036	-3.21064
icsd-648572-01-[CuInPt2]	-3.21036	-3.20998
icsd-99787-10-[Fe3Pt]	-3.21036	-3.20998
icsd-181127-10-[Auricupride-AuCu3]	-3.21036	-3.20998
icsd-643301-01-[Au3Cd]	-3.20677	-3.2049
icsd-640726-10-[CuSmP2]	-3.20675	-3.20488
icsd-416747-01-[Al3Zr]	-3.20675	-3.20489
icsd-649037-01-[Ni3Ti]	-3.20303	-3.20379
icsd-648748-10-[Pd4Se]	-3.19737	-3.19825
icsd-420250-01-[LiPd2Tl]	-3.1964	-3.19648
icsd-105191-01-[Al3Ti]	-3.1964	-3.19648
icsd-150584-10-[Fe13Ge3]	-3.19431	-3.18965
icsd-104506-01-[Ni3Sn]	-3.19152	-3.19169
icsd-260285-01-[UCl3]	-3.19152	-3.19153
icsd-635642-01-[Hg5Mn2]	-3.1856	-3.18952
icsd-639148-10-[NiHg4]	-3.13495	-3.13505
icsd-108762-10-[Hg4Pt]	-3.13495	-3.13505
icsd-424636-10-[MnGa4]	-3.13494	-3.13505
icsd-155842-10-[Co5Fe11]	-3.13121	-3.13272
icsd-5258-01-[FeSi2]	-3.12811	-3.12782
icsd-188260-10-[Heusler-AlCu2Mn]	-3.11293	-3.11579
icsd-189695-01-[CuHg2Ti]	-3.11293	-3.11579
icsd-16504-01-[CrSi2]	-3.09378	-3.09368
icsd-58607-10-[Au2Ti]	-3.08141	-3.08143
icsd-652553-10-[AlCr2-MoSi2]	-3.08133	-3.08142
icsd-611176-01-[Fe2P]	-3.07881	-3.08172
icsd-239-10-[Cu3Se2]	-3.07128	-3.07073
icsd-610464-10-[PbClF/Cu2Sb]	-3.06577	-3.06947
icsd-625334-01-[Laves(2H)-MgZn2]	-3.06063	-3.06003
icsd-59586-01-[Pd5Th3]	-3.05342	-3.05621
icsd-246555-10-[Co2Nd]	-3.04547	-3.04848
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.03021	-3.02901
icsd-103995-01-[Ga3Ti2]	-3.02925	-3.02864
icsd-635208-10-[CoGa3]	-3.02913	-3.02818
icsd-655706-10-[Cu2Te(HT)]	-3.02902	-3.03042
icsd-69557-10-[CdI2(hP9)]	-3.02598	-3.02577
icsd-58471-01-[CuZr2]	-3.02431	-3.0244
icsd-409859-10-[La2Sb]	-3.0089	-3.00944
icsd-105948-01-[InNi2]	-3.00462	-3.00486
icsd-161133-10-[Fe2Si(HT)]	-3.00462	-3.00486
icsd-105726-01-[Pd5Ti3]	-3.00151	-3.00163
icsd-629380-10-[Al3Os2]	-2.99333	-2.99344
icsd-30446-01-[Fe2B]	-2.98822	-2.98877
icsd-106786-10-[Hg2Pt]	-2.98353	-2.98368
icsd-248490-10-[Pt2Si]	-2.98336	-2.9836
icsd-638227-10-[Fluorite-CaF2]	-2.98335	-2.98305
icsd-169457-10-[ZrH2]	-2.98319	-2.98356
icsd-659829-01-[Al2Li3]	-2.96205	-2.96184
icsd-629406-10-[Cu4Ti3]	-2.94923	-2.9505
icsd-185626-10-[Al3Ni2]	-2.94607	-2.94597
icsd-108707-01-[HgMn]	-2.9426	-2.94323
icsd-59508-01-[AuCu]	-2.9426	-2.94323
icsd-106325-01-[BiIn]	-2.9426	-2.94265
icsd-633467-01-[FeSe(tP2)]	-2.9426	-2.94323
icsd-42428-01-[Fe3Pt]	-2.94259	-2.94225
icsd-639879-10-[In5In4]	-2.92456	-2.92492
icsd-102712-01-[CoU]	-2.91725	-2.92652
icsd-611457-01-[NbAs]	-2.89633	-2.89601
icsd-105636-01-[PbU]	-2.89618	-2.89603
icsd-650527-01-[CsCl]	-2.88654	-2.88494
icsd-639227-10-[Si2U3]	-2.88594	-2.88658
icsd-73839-10-[Ni3S2]	-2.86829	-2.86908
icsd-618295-01-[MoC1-x]	-2.86432	-2.86312
icsd-659856-01-[LiPt]	-2.85376	-2.85342
icsd-644708-01-[WC]	-2.85376	-2.85342
icsd-168897-01-[LaI]	-2.8438	-2.8438
icsd-626692-01-[Nickeline-NiAs]	-2.8438	-2.8438
icsd-611618-01-[TiAs]	-2.84001	-2.84003
icsd-618702-01-[ScTe]	-2.84001	-2.84002
icsd-659806-01-[GeTe(subcell)]	-2.83628	-2.83582
icsd-52294-01-[GeTe(supercell)]	-2.83628	-2.83582
icsd-639037-01-[HgIn]	-2.83628	-2.83582
icsd-635060-01-[Fersilicite-FeSi]	-2.82219	-2.82247
icsd-262070-01-[AlLi(hP8)]	-2.80779	-2.80776
icsd-240119-01-[AlLi]	-2.80357	-2.80257
icsd-103775-01-[NaTl]	-2.80357	-2.80283
icsd-100654-01-[BiSe]	-2.78463	-2.78449
icsd-16606-01-[Nb3Te4]	-2.77526	-2.77708
icsd-103995-10-[Ga3Ti2]	-2.74083	-2.74102
icsd-639879-01-[In5In4]	-2.73827	-2.73874
icsd-639227-01-[Si2U3]	-2.72991	-2.72904
icsd-16606-10-[Nb3Te4]	-2.72767	-2.72629
icsd-55492-01-[BaPt]	-2.7163	-2.71644
icsd-629380-01-[Al3Os2]	-2.69775	-2.6994
icsd-59586-10-[Pd5Th3]	-2.69445	-2.69509
icsd-659829-10-[Al2Li3]	-2.6934	-2.68486
icsd-185626-01-[Al3Ni2]	-2.67663	-2.67595
icsd-105726-10-[Pd5Ti3]	-2.65645	-2.65683
icsd-161109-01-[CoSn]	-2.64165	-2.64234
icsd-239-01-[Cu3Se2]	-2.63866	-2.63844
icsd-611176-10-[Fe2P]	-2.62397	-2.62495
icsd-58471-10-[CuZr2]	-2.61963	-2.6193
icsd-652553-01-[AlCr2-MoSi2]	-2.61963	-2.6193
icsd-58607-01-[Au2Ti]	-2.61962	-2.61929
icsd-629406-01-[Cu4Ti3]	-2.61577	-2.6166
icsd-30446-10-[Fe2B]	-2.57783	-2.57864
icsd-161133-01-[Fe2Si(HT)]	-2.56238	-2.5623
icsd-105948-10-[InNi2]	-2.56238	-2.5623
icsd-16504-10-[CrSi2]	-2.54994	-2.55017
icsd-106786-01-[Hg2Pt]	-2.54819	-2.54665
icsd-155842-01-[Co5Fe11]	-2.54638	-2.54686
icsd-5258-10-[FeSi2]	-2.51823	-2.51807
icsd-610464-01-[PbClF/Cu2Sb]	-2.51711	-2.5175
icsd-635642-10-[Hg5Mn2]	-2.48302	-2.4868
icsd-73839-01-[Ni3S2]	-2.47543	-2.47539
icsd-409859-01-[La2Sb]	-2.47437	-2.47447
icsd-181788-01-[NaCl]	-2.46968	-2.46894
icsd-42472-01-[CoO]	-2.46963	-2.46861
icsd-420250-10-[LiPd2Tl]	-2.46805	-2.46791
icsd-105191-10-[Al3Ti]	-2.46805	-2.46791
icsd-188260-01-[Heusler-AlCu2Mn]	-2.46791	-2.46784
icsd-189695-10-[CuHg2Ti]	-2.46791	-2.46784
icsd-655706-01-[Cu2Te(HT)]	-2.45644	-2.45815
icsd-69557-01-[CdI2(hP9)]	-2.43035	-2.43089
icsd-260285-10-[UCl3]	-2.40484	-2.40428
icsd-104506-10-[Ni3Sn]	-2.40484	-2.40432
icsd-635208-01-[CoGa3]	-2.39078	-2.39362
icsd-643301-10-[Au3Cd]	-2.39021	-2.38773
icsd-416747-10-[Al3Zr]	-2.39005	-2.38769
icsd-640726-01-[CuSmP2]	-2.39001	-2.38768
icsd-649037-10-[Ni3Ti]	-2.38608	-2.38201
icsd-625334-10-[Laves(2H)-MgZn2]	-2.36858	-2.36848
icsd-99787-01-[Fe3Pt]	-2.3471	-2.34688
icsd-609153-10-[AlPt3]	-2.34709	-2.34671
icsd-648572-10-[CuInPt2]	-2.34709	-2.34667
icsd-181127-01-[Auricupride-AuCu3]	-2.34709	-2.34667
icsd-69199-10-[U3Si]	-2.34706	-2.34682
icsd-246555-01-[Co2Nd]	-2.33872	-2.33877
icsd-107998-01-[MoNi4]	-2.33298	-2.33335
icsd-638227-01-[Fluorite-CaF2]	-2.30868	-2.30888
icsd-169457-01-[ZrH2]	-2.30865	-2.30892
icsd-248490-01-[Pt2Si]	-2.3086	-2.30891
icsd-648748-01-[Pd4Se]	-2.29485	-2.2944
icsd-42773-01-[IrGe4]	-2.29112	-2.29619
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.27224	-2.27252
icsd-150584-01-[Fe13Ge3]	-2.26491	-2.2687
icsd-639148-01-[NiHg4]	-2.22472	-2.22387
icsd-108762-01-[Hg4Pt]	-2.22472	-2.22387
icsd-424636-01-[MnGa4]	-2.22472	-2.22387
icsd-105521-01-[Al5W]	-2.17117	-2.17129
icsd-167735-01-[Ru2B3]	-2.11983	-2.11981
icsd-97006-01-[InMg2]	-1.93877	-1.93903
icsd-58745-10-[Fe6Ge6Mg]	-1.72391	-1.72469

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.684	6.308	6.308	6.308	90.0	90.0	90.0
DFT	16.364	6.397	6.397	6.397	90.0	90.0	90.0

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

1	2	3	4	5	6
71.7	11.3	11.3	0.0	0.0	0.0
11.3	71.7	11.3	0.0	0.0	0.0
11.3	11.3	71.7	0.0	0.0	0.0
0.0	0.0	0.0	24.4	0.0	0.0
0.0	0.0	0.0	0.0	24.4	0.0
0.0	0.0	0.0	0.0	0.0	24.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.583	4.472	4.472	5.398	90.0	90.0	120.0
DFT	15.786	4.476	4.476	5.459	90.0	90.0	120.0

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

1	2	3	4	5	6
86.4	18.3	-6.7	0.0	0.0	0.0
18.3	86.4	-6.7	0.0	0.0	0.0
-6.7	-6.7	83.6	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	34.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.673	2.965	2.965	4.381	90.0	90.0	120.0
DFT	16.65	2.974	2.974	4.348	90.0	90.0	120.0

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

1	2	3	4	5	6
93.3	72.8	24.5	0.0	0.0	0.0
72.8	93.3	24.5	0.0	0.0	0.0
24.5	24.5	89.3	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	0.0
0.0	0.0	0.0	0.0	25.9	0.0
0.0	0.0	0.0	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.79	6.081	6.081	4.269	90.0	90.0	90.0
DFT	15.937	6.065	6.065	4.333	90.0	90.0	90.0

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

1	2	3	4	5	6
47.8	18.7	21.2	0.0	0.0	-20.2
18.7	47.8	21.2	0.0	0.0	20.2
21.2	21.2	63.8	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
-20.2	20.2	0.0	0.0	0.0	31.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.977	4.088	4.088	8.604	90.0	90.0	90.0
DFT	18.024	4.107	4.107	8.549	90.0	90.0	90.0

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

1	2	3	4	5	6
76.3	49.2	47.7	0.0	0.0	0.0
49.2	76.3	47.7	0.0	0.0	0.0
47.7	47.7	103.4	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	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.31	3.195	3.195	3.195	90.0	90.0	90.0
DFT	15.862	3.166	3.166	3.166	90.0	90.0	90.0

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

1	2	3	4	5	6
34.3	38.2	38.2	0.0	0.0	0.0
38.2	34.3	38.2	0.0	0.0	0.0
38.2	38.2	34.3	0.0	0.0	0.0
0.0	0.0	0.0	33.7	0.0	0.0
0.0	0.0	0.0	0.0	33.7	0.0
0.0	0.0	0.0	0.0	0.0	33.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.12	4.01	4.01	4.01	90.0	90.0	90.0
DFT	16.068	4.006	4.006	4.006	90.0	90.0	90.0

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

1	2	3	4	5	6
28.9	36.3	36.3	0.0	0.0	0.0
36.3	28.9	36.3	0.0	0.0	0.0
36.3	36.3	28.9	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 (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.13	3.431	3.431	8.223	90.0	90.0	90.0
DFT	16.099	3.424	3.424	8.238	90.0	90.0	90.0

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

1	2	3	4	5	6
13.8	50.7	20.8	0.0	0.0	0.0
50.7	13.8	20.8	0.0	0.0	0.0
20.8	20.8	91.6	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	27.6	0.0
0.0	0.0	0.0	0.0	0.0	35.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.915	4.135	4.135	16.761	90.0	90.0	90.0
DFT	18.09	4.113	4.113	17.108	90.0	90.0	90.0

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

1	2	3	4	5	6
64.3	44.8	46.1	0.0	0.0	0.0
44.8	64.3	46.1	0.0	0.0	0.0
46.1	46.1	78.5	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.666	5.109	5.109	5.109	90.0	90.0	90.0
DFT	16.648	5.107	5.107	5.107	90.0	90.0	90.0

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

1	2	3	4	5	6
-1.8	63.3	63.3	0.0	0.0	0.0
63.3	-1.8	63.3	0.0	0.0	0.0
63.3	63.3	-1.8	0.0	0.0	0.0
0.0	0.0	0.0	-35.0	0.0	0.0
0.0	0.0	0.0	0.0	-35.0	0.0
0.0	0.0	0.0	0.0	0.0	-35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.989	7.466	7.466	3.048	90.0	90.0	90.0
DFT	17.017	7.413	7.413	3.097	90.0	90.0	90.0

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

1	2	3	4	5	6
82.5	61.6	40.7	0.0	0.0	0.0
61.6	82.5	40.7	0.0	0.0	0.0
40.7	40.7	74.7	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	43.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.878	5.677	5.677	4.552	90.0	90.0	120.0
DFT	15.913	5.692	5.692	4.538	90.0	90.0	120.0

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

1	2	3	4	5	6
60.4	27.8	14.7	0.0	0.0	0.0
27.8	60.4	14.7	0.0	0.0	0.0
14.7	14.7	78.1	0.0	0.0	0.0
0.0	0.0	0.0	22.8	0.0	0.0
0.0	0.0	0.0	0.0	22.8	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.69	4.077	12.151	6.79	90.0	90.0	90.0
DFT	18.873	4.015	12.273	6.895	90.0	90.0	90.0

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

1	2	3	4	5	6
73.0	45.6	36.9	0.0	1622.9	0.0
45.6	77.2	46.3	0.0	-4610.8	0.0
36.9	46.3	64.7	0.0	4028.4	0.0
0.0	0.0	0.0	123633.2	6362.3	-22442.7
1622.9	-4610.8	4028.4	6362.3	8440.4	-11214.9
0.0	0.0	0.0	-22442.7	-11214.9	26448.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.666	4.244	4.244	6.55	90.0	90.0	90.0
DFT	20.526	4.515	4.515	6.042	90.0	90.0	90.0

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

1	2	3	4	5	6
56.3	26.9	35.1	0.0	0.0	0.0
26.9	56.3	35.1	0.0	0.0	0.0
35.1	35.1	75.9	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.144	5.796	5.796	4.988	90.0	90.0	120.0
DFT	18.169	5.796	5.796	4.995	90.0	90.0	120.0

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

1	2	3	4	5	6
80.6	48.7	46.5	0.0	0.0	0.0
48.7	80.6	46.5	0.0	0.0	0.0
46.5	46.5	101.4	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	3.6	0.0
0.0	0.0	0.0	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.044	5.856	5.856	9.72	90.0	90.0	120.0
DFT	18.201	5.879	5.879	9.729	90.0	90.0	120.0

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

1	2	3	4	5	6
73.5	38.7	33.7	0.0	0.0	0.0
38.7	73.5	33.7	0.0	0.0	0.0
33.7	33.7	79.7	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.235	7.53	7.53	2.792	90.0	90.0	120.0
DFT	15.827	7.676	7.676	2.791	90.0	90.0	120.0

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

1	2	3	4	5	6
79.9	9.8	-10.1	0.0	0.0	0.0
9.8	79.9	-10.1	0.0	0.0	0.0
-10.1	-10.1	93.3	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.466	6.799	6.799	3.994	90.0	90.0	90.0
DFT	18.388	6.73	6.73	4.06	90.0	90.0	90.0

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

1	2	3	4	5	6
69.4	51.1	63.7	0.0	0.0	-1.5
51.1	69.4	63.7	0.0	0.0	1.5
63.7	63.7	84.4	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
-1.5	1.5	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.275	5.037	5.037	8.888	90.0	90.0	120.0
DFT	16.186	5.121	5.121	8.552	90.0	90.0	120.0

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

1	2	3	4	5	6
62.2	45.4	29.7	0.0	0.0	0.0
45.4	62.2	29.7	0.0	0.0	0.0
29.7	29.7	122.7	0.0	0.0	0.0
0.0	0.0	0.0	22.8	0.0	0.0
0.0	0.0	0.0	0.0	22.8	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.618	4.955	4.955	7.457	90.0	90.0	120.0
DFT	17.597	4.968	4.968	7.409	90.0	90.0	120.0

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

1	2	3	4	5	6
95.0	64.0	46.7	0.0	0.0	0.0
64.0	95.0	46.7	0.0	0.0	0.0
46.7	46.7	86.1	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.572	6.673	6.673	6.673	90.0	90.0	90.0
DFT	18.476	6.662	6.662	6.662	90.0	90.0	90.0

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

1	2	3	4	5	6
35.5	74.8	74.8	0.0	0.0	0.0
74.8	35.5	74.8	0.0	0.0	0.0
74.8	74.8	35.5	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.518	5.549	5.549	5.693	90.0	90.0	140.66
DFT	17.655	4.65	4.65	5.656	90.0	90.0	120.0

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

1	2	3	4	5	6
50.6	32.1	19.0	0.0	0.0	6.4
32.1	78.3	20.2	0.0	0.0	1.1
19.0	20.2	71.4	0.0	0.0	0.0
0.0	0.0	0.0	11.2	7.9	0.0
0.0	0.0	0.0	7.9	-8.1	0.0
6.4	1.1	0.0	0.0	0.0	18.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.983	4.159	4.159	4.159	90.0	90.0	90.0
DFT	17.986	4.159	4.159	4.159	90.0	90.0	90.0

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

1	2	3	4	5	6
56.1	34.6	34.6	0.0	0.0	0.0
34.6	56.1	34.6	0.0	0.0	0.0
34.6	34.6	56.1	0.0	0.0	0.0
0.0	0.0	0.0	19.6	0.0	0.0
0.0	0.0	0.0	0.0	19.6	0.0
0.0	0.0	0.0	0.0	0.0	19.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.424	2.962	2.962	8.644	90.0	90.0	120.0
DFT	16.654	2.964	2.964	8.754	90.0	90.0	120.0

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

1	2	3	4	5	6
74.6	57.2	0.4	0.0	0.0	0.0
57.2	74.6	0.4	0.0	0.0	0.0
0.4	0.4	105.3	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	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.084	6.226	6.226	6.226	90.0	90.0	90.0
DFT	15.176	6.239	6.239	6.239	90.0	90.0	90.0

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

1	2	3	4	5	6
43.7	20.4	20.4	0.0	0.0	0.0
20.4	43.7	20.4	0.0	0.0	0.0
20.4	20.4	43.7	0.0	0.0	0.0
0.0	0.0	0.0	50.9	0.0	0.0
0.0	0.0	0.0	0.0	50.9	0.0
0.0	0.0	0.0	0.0	0.0	50.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.793	6.557	6.557	3.906	90.0	90.0	90.0
DFT	17.019	6.585	6.585	3.925	90.0	90.0	90.0

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

1	2	3	4	5	6
55.3	82.3	56.7	0.0	0.0	0.0
82.3	55.3	56.7	0.0	0.0	0.0
56.7	56.7	83.9	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.522	5.785	5.785	8.084	90.0	90.0	120.0
DFT	19.682	5.766	5.766	8.203	90.0	90.0	120.0

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

1	2	3	4	5	6
70.0	50.0	44.7	0.0	0.0	0.0
50.0	69.9	44.7	0.0	0.0	0.0
44.7	44.7	86.6	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	18.2	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.59	4.817	4.803	7.197	83.46	103.12	120.1
DFT	15.876	4.758	4.758	7.287	90.0	90.0	120.0

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

1	2	3	4	5	6
74.1	14.5	12.9	0.0	-10.8	0.0
14.5	59.2	7.9	0.0	8.5	0.0
12.9	7.9	68.1	0.0	-1.2	0.0
0.0	0.0	0.0	9.5	0.0	0.3
-10.8	8.5	-1.2	0.0	16.6	0.0
0.0	0.0	0.0	0.3	0.0	14.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.845	6.585	6.585	6.585	90.0	90.0	90.0
DFT	17.751	6.573	6.573	6.573	90.0	90.0	90.0

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

1	2	3	4	5	6
40.4	59.5	59.5	0.0	0.0	0.0
59.5	40.4	59.5	0.0	0.0	0.0
59.5	59.5	40.4	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	16.016	5.682	5.682	9.166	90.0	90.0	120.0
DFT	15.981	5.682	5.682	9.146	90.0	90.0	120.0

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

1	2	3	4	5	6
58.5	37.2	28.9	0.0	0.0	0.0
37.2	58.5	28.9	0.0	0.0	0.0
28.9	28.9	95.0	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	17.6	0.0
0.0	0.0	0.0	0.0	0.0	10.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.379	4.513	4.513	12.08	90.0	90.0	90.0
DFT	15.836	3.946	3.946	16.27	90.0	90.0	90.0

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

1	2	3	4	5	6
119.5	1.5	30.4	0.0	0.0	0.0
1.5	119.5	30.4	0.0	0.0	0.0
30.4	30.4	82.1	0.0	0.0	0.0
0.0	0.0	0.0	44.3	0.0	0.0
0.0	0.0	0.0	0.0	44.3	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.957	2.779	2.779	4.133	90.0	90.0	90.0
DFT	16.02	2.782	2.782	4.139	90.0	90.0	90.0

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

1	2	3	4	5	6
107.9	15.8	25.4	0.0	0.0	0.0
15.8	107.9	25.4	0.0	0.0	0.0
25.4	25.4	127.3	0.0	0.0	0.0
0.0	0.0	0.0	20.6	0.0	0.0
0.0	0.0	0.0	0.0	20.6	0.0
0.0	0.0	0.0	0.0	0.0	24.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.084	6.226	6.226	6.226	90.0	90.0	90.0
DFT	15.268	6.251	6.251	6.251	90.0	90.0	90.0

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

1	2	3	4	5	6
43.7	20.4	20.4	0.0	0.0	0.0
20.4	43.7	20.4	0.0	0.0	0.0
20.4	20.4	43.7	0.0	0.0	0.0
0.0	0.0	0.0	50.9	0.0	0.0
0.0	0.0	0.0	0.0	50.9	0.0
0.0	0.0	0.0	0.0	0.0	50.9