pair-33 (Li-Zn-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	-0.1053	icsd-42773-01-[IrGe4]
0.5	-0.2292	icsd-103775-01-[NaTl]
0.5	-0.2292	icsd-240119-01-[AlLi]
0.5	-0.2292	icsd-105636-01-[PbU]
0.5	-0.2292	icsd-611457-01-[NbAs]
0.75	-0.1789	icsd-188260-10-[Heusler-AlCu2Mn]
0.75	-0.1789	icsd-189695-01-[CuHg2Ti]
0.75	-0.1789	icsd-105191-01-[Al3Ti]
0.75	-0.1789	icsd-420250-01-[LiPd2Tl]
1.0	0.0	Zn

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-150584-01-[Fe13Ge3]	-1.60563	-1.58472
icsd-189695-10-[CuHg2Ti]	-1.60094	-1.58327
icsd-188260-01-[Heusler-AlCu2Mn]	-1.6009	-1.58327
icsd-105521-01-[Al5W]	-1.58013	-1.5886
icsd-97006-01-[InMg2]	-1.58004	-1.58377
icsd-107998-01-[MoNi4]	-1.57976	-1.59282
icsd-659829-10-[Al2Li3]	-1.57864	-1.58165
icsd-105191-10-[Al3Ti]	-1.57861	-1.58548
icsd-420250-10-[LiPd2Tl]	-1.57859	-1.58549
icsd-260285-10-[UCl3]	-1.57573	-1.57949
icsd-104506-10-[Ni3Sn]	-1.57564	-1.57943
icsd-103775-01-[NaTl]	-1.57374	-1.57104
icsd-611457-01-[NbAs]	-1.57345	-1.57084
icsd-639879-01-[In5In4]	-1.57304	-1.57405
icsd-105636-01-[PbU]	-1.57298	-1.5708
icsd-240119-01-[AlLi]	-1.57245	-1.57082
icsd-611176-10-[Fe2P]	-1.57178	-1.55316
icsd-416747-10-[Al3Zr]	-1.56971	-1.58102
icsd-643301-10-[Au3Cd]	-1.56962	-1.58105
icsd-640726-01-[CuSmP2]	-1.56951	-1.58096
icsd-649037-10-[Ni3Ti]	-1.56947	-1.57807
icsd-155842-01-[Co5Fe11]	-1.56478	-1.55389
icsd-609153-10-[AlPt3]	-1.56396	-1.57188
icsd-99787-01-[Fe3Pt]	-1.56395	-1.57166
icsd-181127-01-[Auricupride-AuCu3]	-1.56395	-1.57166
icsd-648572-10-[CuInPt2]	-1.56394	-1.57166
icsd-69199-10-[U3Si]	-1.56376	-1.5718
icsd-652553-01-[AlCr2-MoSi2]	-1.56267	-1.55488
icsd-58607-01-[Au2Ti]	-1.56262	-1.55496
icsd-58471-10-[CuZr2]	-1.56245	-1.55498
icsd-105726-10-[Pd5Ti3]	-1.55103	-1.54759
icsd-30446-10-[Fe2B]	-1.54977	-1.55449
icsd-16504-10-[CrSi2]	-1.54565	-1.54293
icsd-59586-10-[Pd5Th3]	-1.54554	-1.54436
icsd-629380-01-[Al3Os2]	-1.54439	-1.54358
icsd-103995-10-[Ga3Ti2]	-1.54336	-1.5445
icsd-167735-01-[Ru2B3]	-1.5404	-1.53709
icsd-648748-01-[Pd4Se]	-1.53967	-1.55085
icsd-16606-10-[Nb3Te4]	-1.53868	-1.54595
icsd-635642-10-[Hg5Mn2]	-1.53744	-1.55749
icsd-105948-10-[InNi2]	-1.5367	-1.5351
icsd-161133-01-[Fe2Si(HT)]	-1.53667	-1.5351
icsd-42773-01-[IrGe4]	-1.53415	-1.53042
icsd-639227-01-[Si2U3]	-1.51844	-1.51517
icsd-106325-01-[BiIn]	-1.51591	-1.5121
icsd-42428-01-[Fe3Pt]	-1.51589	-1.51172
icsd-108707-01-[HgMn]	-1.51584	-1.51215
icsd-59508-01-[AuCu]	-1.51584	-1.51215
icsd-633467-01-[FeSe(tP2)]	-1.51584	-1.51214
icsd-102712-01-[CoU]	-1.51329	-1.51032
icsd-650527-01-[CsCl]	-1.51328	-1.51083
icsd-629406-01-[Cu4Ti3]	-1.5112	-1.51498
icsd-5258-10-[FeSi2]	-1.50659	-1.51006
icsd-618295-01-[MoC1-x]	-1.5022	-1.51171
icsd-69557-01-[CdI2(hP9)]	-1.49748	-1.50339
icsd-635208-01-[CoGa3]	-1.49647	-1.49581
icsd-639879-10-[In5In4]	-1.49494	-1.49579
icsd-659829-01-[Al2Li3]	-1.49419	-1.50596
icsd-610464-01-[PbClF/Cu2Sb]	-1.48692	-1.4827
icsd-409859-01-[La2Sb]	-1.48148	-1.48186
icsd-58745-10-[Fe6Ge6Mg]	-1.47612	-1.48741
icsd-103995-01-[Ga3Ti2]	-1.46816	-1.46482
icsd-262070-01-[AlLi(hP8)]	-1.46512	-1.46829
icsd-168897-01-[LaI]	-1.46418	-1.45706
icsd-626692-01-[Nickeline-NiAs]	-1.46418	-1.45706
icsd-611618-01-[TiAs]	-1.46382	-1.46149
icsd-618702-01-[ScTe]	-1.46378	-1.4615
icsd-52294-01-[GeTe(supercell)]	-1.4632	-1.4651
icsd-659806-01-[GeTe(subcell)]	-1.4632	-1.4651
icsd-639037-01-[HgIn]	-1.4632	-1.4651
icsd-644708-01-[WC]	-1.46303	-1.46036
icsd-659856-01-[LiPt]	-1.46292	-1.46039
icsd-655706-01-[Cu2Te(HT)]	-1.46009	-1.46067
icsd-635060-01-[Fersilicite-FeSi]	-1.45904	-1.45463
icsd-100654-01-[BiSe]	-1.44788	-1.44696
icsd-185626-01-[Al3Ni2]	-1.44725	-1.45406
icsd-105726-01-[Pd5Ti3]	-1.44438	-1.4445
icsd-629406-10-[Cu4Ti3]	-1.44366	-1.45951
icsd-625334-01-[Laves(2H)-MgZn2]	-1.44309	-1.45315
icsd-629380-10-[Al3Os2]	-1.44278	-1.44257
icsd-246555-10-[Co2Nd]	-1.43785	-1.43833
icsd-106786-01-[Hg2Pt]	-1.43262	-1.42648
icsd-625334-10-[Laves(2H)-MgZn2]	-1.42806	-1.43038
icsd-59586-01-[Pd5Th3]	-1.42527	-1.42285
icsd-58471-01-[CuZr2]	-1.41878	-1.4276
icsd-58607-10-[Au2Ti]	-1.41877	-1.42758
icsd-652553-10-[AlCr2-MoSi2]	-1.41876	-1.42759
icsd-239-01-[Cu3Se2]	-1.41566	-1.41563
icsd-161133-10-[Fe2Si(HT)]	-1.40551	-1.41827
icsd-105948-01-[InNi2]	-1.40534	-1.41831
icsd-155842-10-[Co5Fe11]	-1.40427	-1.40379
icsd-611176-01-[Fe2P]	-1.39639	-1.39408
icsd-16504-01-[CrSi2]	-1.39537	-1.38814
icsd-639148-01-[NiHg4]	-1.39428	-1.39078
icsd-108762-01-[Hg4Pt]	-1.39428	-1.39078
icsd-424636-01-[MnGa4]	-1.39427	-1.39078
icsd-189695-01-[CuHg2Ti]	-1.39364	-1.39074
icsd-420250-01-[LiPd2Tl]	-1.39361	-1.39065
icsd-188260-10-[Heusler-AlCu2Mn]	-1.39353	-1.39071
icsd-105191-01-[Al3Ti]	-1.3933	-1.39046
icsd-246555-01-[Co2Nd]	-1.39245	-1.39011
icsd-260285-01-[UCl3]	-1.37162	-1.39251
icsd-104506-01-[Ni3Sn]	-1.37158	-1.3928
icsd-649037-01-[Ni3Ti]	-1.36741	-1.3767
icsd-416747-01-[Al3Zr]	-1.36541	-1.36501
icsd-640726-10-[CuSmP2]	-1.36509	-1.36487
icsd-643301-01-[Au3Cd]	-1.3647	-1.36497
icsd-609153-01-[AlPt3]	-1.36323	-1.3609
icsd-69199-01-[U3Si]	-1.36322	-1.36093
icsd-99787-10-[Fe3Pt]	-1.36321	-1.36069
icsd-181127-10-[Auricupride-AuCu3]	-1.36311	-1.36072
icsd-648572-01-[CuInPt2]	-1.36309	-1.36072
icsd-610464-10-[PbClF/Cu2Sb]	-1.35894	-1.32491
icsd-639227-10-[Si2U3]	-1.35865	-1.34118
icsd-169457-01-[ZrH2]	-1.35049	-1.34825
icsd-248490-01-[Pt2Si]	-1.35047	-1.34824
icsd-638227-01-[Fluorite-CaF2]	-1.3502	-1.34828
icsd-409859-10-[La2Sb]	-1.34945	-1.32639
icsd-69557-10-[CdI2(hP9)]	-1.3454	-1.34388
icsd-239-10-[Cu3Se2]	-1.34071	-1.3401
icsd-55492-01-[BaPt]	-1.33461	-1.32382
icsd-107998-10-[MoNi4]	-1.31987	-1.31099
icsd-5258-01-[FeSi2]	-1.30973	-1.31044
icsd-635642-01-[Hg5Mn2]	-1.30939	-1.31512
icsd-16606-01-[Nb3Te4]	-1.30158	-1.28521
icsd-150584-10-[Fe13Ge3]	-1.29614	-1.29748
icsd-185626-10-[Al3Ni2]	-1.29233	-1.28578
icsd-73839-01-[Ni3S2]	-1.29123	-1.30277
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.28972	-1.28259
icsd-105521-10-[Al5W]	-1.28315	-1.28114
icsd-73839-10-[Ni3S2]	-1.27244	-1.27595
icsd-655706-10-[Cu2Te(HT)]	-1.26588	-1.28882
icsd-42773-10-[IrGe4]	-1.23996	-1.24776
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.23288	-1.23353
icsd-181788-01-[NaCl]	-1.21049	-1.24583
icsd-42472-01-[CoO]	-1.21028	-1.24602
icsd-30446-01-[Fe2B]	-1.19909	-1.20389
icsd-161109-01-[CoSn]	-1.18803	-1.23425
icsd-648748-10-[Pd4Se]	-1.18372	-1.16926
icsd-97006-10-[InMg2]	-1.15721	-1.16367
icsd-106786-10-[Hg2Pt]	-1.15321	-1.18167
icsd-635208-10-[CoGa3]	-1.14282	-1.14529
icsd-58745-01-[Fe6Ge6Mg]	-1.1373	-1.15384
icsd-169457-10-[ZrH2]	-1.13552	-1.13021
icsd-638227-10-[Fluorite-CaF2]	-1.13526	-1.13015
icsd-248490-10-[Pt2Si]	-1.13523	-1.12982
icsd-167735-10-[Ru2B3]	-1.12046	-1.14025
icsd-108762-10-[Hg4Pt]	-0.99822	-0.99615
icsd-639148-10-[NiHg4]	-0.99822	-0.99615
icsd-424636-10-[MnGa4]	-0.99797	-0.99616

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.855	6.194	6.194	6.194	90.0	90.0	90.0
DFT	14.881	6.198	6.198	6.198	90.0	90.0	90.0

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

1	2	3	4	5	6
89.0	70.5	70.5	0.0	0.0	0.0
70.5	89.0	70.5	0.0	0.0	0.0
70.5	70.5	89.0	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
0.0	0.0	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.312	4.561	4.561	5.433	90.0	90.0	120.0
DFT	16.351	4.57	4.57	5.423	90.0	90.0	120.0

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

1	2	3	4	5	6
51.5	34.5	17.4	0.0	0.0	0.0
34.5	51.5	17.4	0.0	0.0	0.0
17.4	17.4	95.9	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.351	2.842	2.842	4.388	90.0	90.0	120.0
DFT	15.252	2.77	2.77	4.591	90.0	90.0	120.0

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

1	2	3	4	5	6
72.1	66.5	56.0	0.0	0.0	0.0
66.5	72.1	56.0	0.0	0.0	0.0
56.0	56.0	127.4	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	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.974	7.041	5.319	4.614	90.0	90.0	79.22
DFT	17.081	6.429	6.429	4.133	90.0	90.0	90.0

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

1	2	3	4	5	6
92.5	57.8	37.1	0.0	0.0	1.9
57.8	80.3	53.8	0.0	0.0	13.5
37.1	53.8	83.2	0.0	0.0	0.0
0.0	0.0	0.0	23.9	-4.5	0.0
0.0	0.0	0.0	-4.5	8.5	0.0
1.9	13.5	0.0	0.0	0.0	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.527	4.348	4.348	6.149	90.0	90.0	90.0
DFT	14.356	4.318	4.318	6.16	90.0	90.0	90.0

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

1	2	3	4	5	6
145.8	54.0	86.5	0.0	0.0	0.0
54.0	145.8	86.5	0.0	0.0	0.0
86.5	86.5	113.2	0.0	0.0	0.0
0.0	0.0	0.0	45.9	0.0	0.0
0.0	0.0	0.0	0.0	45.9	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.855	3.097	3.097	3.097	90.0	90.0	90.0
DFT	14.954	3.104	3.104	3.104	90.0	90.0	90.0

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

1	2	3	4	5	6
89.0	70.5	70.5	0.0	0.0	0.0
70.5	89.0	70.5	0.0	0.0	0.0
70.5	70.5	89.0	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
0.0	0.0	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.716	4.059	4.059	4.059	90.0	90.0	90.0
DFT	16.774	4.063	4.063	4.063	90.0	90.0	90.0

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

1	2	3	4	5	6
28.1	34.6	34.6	0.0	0.0	0.0
34.6	28.1	34.6	0.0	0.0	0.0
34.6	34.6	28.1	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	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	17.018	3.719	3.719	7.382	90.0	90.0	90.0
DFT	17.424	3.786	3.786	7.294	90.0	90.0	90.0

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

1	2	3	4	5	6
38.7	45.6	20.1	0.0	0.0	0.0
45.6	38.7	20.1	0.0	0.0	0.0
20.1	20.1	57.9	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
0.0	0.0	0.0	0.0	0.0	36.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.843	3.934	3.934	15.345	90.0	90.0	90.0
DFT	14.667	4.021	4.021	14.518	90.0	90.0	90.0

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

1	2	3	4	5	6
102.3	64.7	70.3	0.0	0.0	0.0
64.7	102.3	70.3	0.0	0.0	0.0
70.3	70.3	98.6	0.0	0.0	0.0
0.0	0.0	0.0	30.9	0.0	0.0
0.0	0.0	0.0	0.0	30.9	0.0
0.0	0.0	0.0	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.716	5.01	5.01	5.01	90.0	90.0	90.0
DFT	15.457	4.982	4.982	4.982	90.0	90.0	90.0

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

1	2	3	4	5	6
-136.9	129.9	129.7	0.0	0.0	0.0
129.9	-136.9	129.7	0.0	0.0	0.0
129.7	129.7	-136.4	0.0	0.0	0.0
0.0	0.0	0.0	-78383.8	0.0	0.0
0.0	0.0	0.0	0.0	-78383.9	0.0
0.0	0.0	0.0	0.0	0.0	-78383.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.582	7.496	7.496	2.951	90.0	90.0	90.0
DFT	16.56	7.506	7.506	2.939	90.0	90.0	90.0

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

1	2	3	4	5	6
49.4	33.5	40.8	0.0	0.0	0.0
33.5	49.4	40.8	0.0	0.0	0.0
40.8	40.8	74.6	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	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.584	5.571	6.443	4.531	90.0	90.0	125.33
DFT	16.756	5.739	5.739	4.699	90.0	90.0	120.0

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

1	2	3	4	5	6
95.8	43.7	39.1	0.0	0.0	3.4
43.7	85.9	45.0	0.0	0.0	10.7
39.1	45.0	75.8	0.0	0.0	-8.4
0.0	0.0	0.0	20.0	-11.6	0.0
0.0	0.0	0.0	-11.6	11.8	0.0
3.4	10.7	-8.4	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.869	2.721	13.222	7.438	90.0	90.0	90.0
DFT	14.953	2.693	13.153	7.6	90.0	90.0	90.0

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

1	2	3	4	5	6
113.1	53.9	44.6	0.0	0.0	0.0
53.9	98.0	51.7	0.0	0.0	0.0
44.6	51.7	110.2	0.0	0.0	0.0
0.0	0.0	0.0	19.3	0.0	0.0
0.0	0.0	0.0	0.0	-0.5	0.0
0.0	0.0	0.0	0.0	0.0	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.541	3.862	3.862	6.653	90.0	90.0	90.0
DFT	16.956	3.894	3.894	6.709	90.0	90.0	90.0

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

1	2	3	4	5	6
55.3	42.6	39.2	0.0	0.0	0.0
42.6	55.3	39.2	0.0	0.0	0.0
39.2	39.2	98.7	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	0.1	0.0
0.0	0.0	0.0	0.0	0.0	30.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.542	5.515	5.515	4.416	90.0	90.0	120.0
DFT	14.477	5.524	5.524	4.382	90.0	90.0	120.0

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

1	2	3	4	5	6
111.9	69.0	58.8	0.0	0.0	0.0
69.0	111.9	58.8	0.0	0.0	0.0
58.8	58.8	114.6	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	0.0	0.0	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.622	5.508	5.508	8.906	90.0	90.0	120.0
DFT	14.593	5.519	5.519	8.853	90.0	90.0	120.0

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

1	2	3	4	5	6
116.1	68.3	60.9	0.0	0.0	0.0
68.3	116.1	60.9	0.0	0.0	0.0
60.9	60.9	119.0	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	23.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.331	7.854	7.854	2.751	90.0	90.0	120.0
DFT	16.252	7.846	7.846	2.744	90.0	90.0	120.0

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

1	2	3	4	5	6
90.7	51.0	38.6	0.0	0.0	0.0
51.0	90.7	38.6	0.0	0.0	0.0
38.6	38.6	77.3	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	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.884	6.141	6.141	3.946	90.0	90.0	90.0
DFT	14.799	6.058	6.058	4.033	90.0	90.0	90.0

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

1	2	3	4	5	6
109.4	69.6	65.9	0.0	0.0	-5.9
69.6	109.4	65.9	0.0	0.0	5.9
65.9	65.9	100.7	0.0	0.0	0.0
0.0	0.0	0.0	23.2	0.0	0.0
0.0	0.0	0.0	0.0	23.2	0.0
-5.9	5.9	0.0	0.0	0.0	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.914	5.422	5.422	8.765	90.0	90.0	132.18
DFT	15.415	5.185	5.185	7.945	90.0	90.0	120.0

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

1	2	3	4	5	6
93.2	57.7	64.1	0.0	0.0	12.6
57.7	104.6	49.4	0.0	0.0	-6.3
64.1	49.4	104.6	0.0	0.0	-8.1
0.0	0.0	0.0	15.0	-6.5	0.0
0.0	0.0	0.0	-6.5	26.7	0.0
12.6	-6.3	-8.1	0.0	0.0	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.831	4.701	4.701	6.974	90.0	90.0	120.0
DFT	15.044	4.693	4.693	7.098	90.0	90.0	120.0

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

1	2	3	4	5	6
106.1	53.2	32.1	0.0	0.0	0.0
53.2	106.1	32.1	0.0	0.0	0.0
32.1	32.1	116.3	0.0	0.0	0.0
0.0	0.0	0.0	-42.6	0.0	0.0
0.0	0.0	0.0	0.0	-42.6	0.0
0.0	0.0	0.0	0.0	0.0	26.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.527	6.149	6.149	6.149	90.0	90.0	90.0
DFT	14.38	6.128	6.128	6.128	90.0	90.0	90.0

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

1	2	3	4	5	6
113.2	86.5	86.5	0.0	0.0	0.0
86.5	113.2	86.5	0.0	0.0	0.0
86.5	86.5	113.2	0.0	0.0	0.0
0.0	0.0	0.0	45.9	0.0	0.0
0.0	0.0	0.0	0.0	45.9	0.0
0.0	0.0	0.0	0.0	0.0	45.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.199	4.363	4.363	5.168	90.0	90.0	120.0
DFT	14.373	4.366	4.366	5.224	90.0	90.0	120.0

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

1	2	3	4	5	6
127.7	70.8	40.5	0.0	0.0	0.0
70.8	127.7	40.5	0.0	0.0	0.0
40.5	40.5	135.5	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	28.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.704	3.889	3.889	3.889	90.0	90.0	90.0
DFT	14.794	3.897	3.897	3.897	90.0	90.0	90.0

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

1	2	3	4	5	6
109.5	70.0	70.0	0.0	0.0	0.0
70.0	109.5	70.0	0.0	0.0	0.0
70.0	70.0	109.5	0.0	0.0	0.0
0.0	0.0	0.0	30.2	0.0	0.0
0.0	0.0	0.0	0.0	30.2	0.0
0.0	0.0	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.349	2.851	2.851	8.719	90.0	90.0	120.0
DFT	15.237	2.763	2.763	9.216	90.0	90.0	120.0

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

1	2	3	4	5	6
77.4	66.9	56.5	0.0	0.0	0.0
66.9	77.4	56.5	0.0	0.0	0.0
56.5	56.5	141.8	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	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.069	4.588	4.588	6.488	90.0	90.0	90.0
DFT	16.433	4.128	4.128	7.715	90.0	90.0	90.0

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

1	2	3	4	5	6
66.8	22.4	40.2	0.0	0.0	0.0
22.4	66.8	40.2	0.0	0.0	0.0
40.2	40.2	49.0	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	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.458	6.851	6.851	3.08	90.0	90.0	90.0
DFT	14.977	7.138	7.138	2.94	90.0	90.0	90.0

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

1	2	3	4	5	6
85.7	67.8	62.2	0.0	0.0	0.0
67.8	85.8	62.2	0.0	0.0	0.0
62.2	62.2	84.8	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	41.9	0.0
0.0	0.0	0.0	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.894	5.147	5.147	8.312	90.0	90.0	120.0
DFT	15.989	5.146	5.146	8.367	90.0	90.0	120.0

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

1	2	3	4	5	6
122.9	51.8	49.7	0.0	0.0	0.0
51.8	122.9	49.7	0.0	0.0	0.0
49.7	49.7	131.3	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	35.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.136	4.874	4.874	7.059	90.0	90.0	120.0
DFT	16.033	4.865	4.865	7.039	90.0	90.0	120.0

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

1	2	3	4	5	6
65.3	25.7	12.7	0.0	0.0	0.0
25.7	65.3	12.7	0.0	0.0	0.0
12.7	12.7	74.9	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	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.071	6.224	6.224	6.224	90.0	90.0	90.0
DFT	14.707	6.174	6.174	6.174	90.0	90.0	90.0

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

1	2	3	4	5	6
92.7	65.3	65.3	0.0	0.0	0.0
65.3	92.7	65.3	0.0	0.0	0.0
65.3	65.3	92.7	0.0	0.0	0.0
0.0	0.0	0.0	36.5	0.0	0.0
0.0	0.0	0.0	0.0	36.5	0.0
0.0	0.0	0.0	0.0	0.0	36.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.515	5.56	6.356	9.112	90.0	90.0	124.86
DFT	16.745	5.75	5.75	9.357	90.0	90.0	120.0

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

1	2	3	4	5	6
104.8	50.7	46.6	0.0	0.0	2.3
50.7	95.2	52.9	0.0	0.0	10.6
46.6	52.9	92.1	0.0	0.0	-8.5
0.0	0.0	0.0	20.3	-10.3	0.0
0.0	0.0	0.0	-10.3	12.7	0.0
2.3	10.6	-8.5	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.63	4.585	4.585	12.658	90.0	90.0	90.0
DFT	16.619	4.083	4.083	15.948	90.0	90.0	90.0

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

1	2	3	4	5	6
88.9	32.6	54.8	0.0	0.0	0.0
32.6	88.9	54.8	0.0	0.0	0.0
54.8	54.8	68.7	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	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.071	2.773	2.773	3.921	90.0	90.0	90.0
DFT	15.185	2.773	2.773	3.948	90.0	90.0	90.0

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

1	2	3	4	5	6
96.1	34.7	49.5	0.0	0.0	0.0
34.7	96.1	49.5	0.0	0.0	0.0
49.5	49.5	65.1	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.069	6.488	6.488	6.488	90.0	90.0	90.0
DFT	16.536	6.42	6.42	6.42	90.0	90.0	90.0

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

1	2	3	4	5	6
49.0	40.2	40.2	0.0	0.0	0.0
40.2	49.0	40.2	0.0	0.0	0.0
40.2	40.2	49.0	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