gtinv-431 (Li-Pb-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
0.0769	-0.1054	icsd-58745-10-[Fe6Ge6Mg]
0.2	-0.2694	icsd-107998-01-[MoNi4]
0.25	-0.3102	icsd-188260-01-[Heusler-AlCu2Mn]
0.25	-0.3102	icsd-105191-10-[Al3Ti]
0.25	-0.3102	icsd-420250-10-[LiPd2Tl]
0.25	-0.3102	icsd-189695-10-[CuHg2Ti]
0.3333	-0.2973	icsd-58607-01-[Au2Ti]
0.3333	-0.2973	icsd-58471-10-[CuZr2]
0.3333	-0.2973	icsd-652553-01-[AlCr2-MoSi2]
0.5	-0.2602	icsd-42428-01-[Fe3Pt]
0.5	-0.2602	icsd-102712-01-[CoU]
0.5	-0.2602	icsd-108707-01-[HgMn]
0.5	-0.2602	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2602	icsd-59508-01-[AuCu]
0.5	-0.2602	icsd-106325-01-[BiIn]
0.5	-0.2602	icsd-650527-01-[CsCl]
1.0	0.0	Pb

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]	-2.85683	-2.85751
icsd-105521-10-[Al5W]	-2.81894	-2.82041
icsd-58745-01-[Fe6Ge6Mg]	-2.79743	-2.80324
icsd-107998-10-[MoNi4]	-2.78513	-2.78442
icsd-69199-01-[U3Si]	-2.75942	-2.75892
icsd-609153-01-[AlPt3]	-2.75942	-2.75893
icsd-648572-01-[CuInPt2]	-2.75941	-2.75919
icsd-99787-10-[Fe3Pt]	-2.75941	-2.75919
icsd-181127-10-[Auricupride-AuCu3]	-2.75941	-2.75919
icsd-640726-10-[CuSmP2]	-2.75687	-2.75887
icsd-416747-01-[Al3Zr]	-2.75687	-2.75888
icsd-643301-01-[Au3Cd]	-2.75686	-2.75887
icsd-648748-10-[Pd4Se]	-2.75672	-2.75944
icsd-150584-10-[Fe13Ge3]	-2.75554	-2.75631
icsd-420250-01-[LiPd2Tl]	-2.75166	-2.75144
icsd-105191-01-[Al3Ti]	-2.75166	-2.75144
icsd-649037-01-[Ni3Ti]	-2.74775	-2.75339
icsd-42773-10-[IrGe4]	-2.74434	-2.74786
icsd-260285-01-[UCl3]	-2.73547	-2.73555
icsd-104506-01-[Ni3Sn]	-2.73543	-2.73552
icsd-155842-10-[Co5Fe11]	-2.68973	-2.69491
icsd-189695-01-[CuHg2Ti]	-2.68796	-2.6874
icsd-188260-10-[Heusler-AlCu2Mn]	-2.68796	-2.6874
icsd-635208-10-[CoGa3]	-2.68637	-2.68062
icsd-30446-01-[Fe2B]	-2.67128	-2.67148
icsd-635642-01-[Hg5Mn2]	-2.67114	-2.68213
icsd-16504-01-[CrSi2]	-2.66199	-2.66292
icsd-639148-10-[NiHg4]	-2.65694	-2.65704
icsd-108762-10-[Hg4Pt]	-2.65694	-2.65704
icsd-424636-10-[MnGa4]	-2.65694	-2.65704
icsd-167735-10-[Ru2B3]	-2.65195	-2.65036
icsd-69557-10-[CdI2(hP9)]	-2.63956	-2.64004
icsd-58471-01-[CuZr2]	-2.63539	-2.63472
icsd-58607-10-[Au2Ti]	-2.63529	-2.63465
icsd-652553-10-[AlCr2-MoSi2]	-2.63528	-2.63464
icsd-5258-01-[FeSi2]	-2.62526	-2.6248
icsd-105948-01-[InNi2]	-2.62258	-2.62248
icsd-161133-10-[Fe2Si(HT)]	-2.62258	-2.62248
icsd-105726-01-[Pd5Ti3]	-2.62203	-2.62274
icsd-611176-01-[Fe2P]	-2.61959	-2.62206
icsd-59586-01-[Pd5Th3]	-2.61908	-2.61827
icsd-629380-10-[Al3Os2]	-2.61584	-2.61706
icsd-103995-01-[Ga3Ti2]	-2.61064	-2.61089
icsd-409859-10-[La2Sb]	-2.59937	-2.59991
icsd-106786-10-[Hg2Pt]	-2.5965	-2.59605
icsd-248490-10-[Pt2Si]	-2.58978	-2.58967
icsd-638227-10-[Fluorite-CaF2]	-2.58978	-2.58991
icsd-169457-10-[ZrH2]	-2.58975	-2.58962
icsd-639227-10-[Si2U3]	-2.58791	-2.58837
icsd-610464-10-[PbClF/Cu2Sb]	-2.58738	-2.58642
icsd-185626-10-[Al3Ni2]	-2.58256	-2.58147
icsd-639879-10-[In5In4]	-2.57696	-2.57668
icsd-650527-01-[CsCl]	-2.55759	-2.55713
icsd-633467-01-[FeSe(tP2)]	-2.55759	-2.55712
icsd-59508-01-[AuCu]	-2.55759	-2.55712
icsd-108707-01-[HgMn]	-2.55759	-2.55712
icsd-106325-01-[BiIn]	-2.55757	-2.55717
icsd-42428-01-[Fe3Pt]	-2.55753	-2.55705
icsd-102712-01-[CoU]	-2.55747	-2.55705
icsd-659829-01-[Al2Li3]	-2.55001	-2.54998
icsd-629406-10-[Cu4Ti3]	-2.53393	-2.53318
icsd-655706-10-[Cu2Te(HT)]	-2.52724	-2.52735
icsd-635060-01-[Fersilicite-FeSi]	-2.51305	-2.51265
icsd-105636-01-[PbU]	-2.51103	-2.51162
icsd-611457-01-[NbAs]	-2.51103	-2.51162
icsd-246555-10-[Co2Nd]	-2.50831	-2.50831
icsd-625334-01-[Laves(2H)-MgZn2]	-2.50698	-2.50786
icsd-239-10-[Cu3Se2]	-2.50533	-2.50559
icsd-644708-01-[WC]	-2.50162	-2.50139
icsd-659856-01-[LiPt]	-2.50162	-2.50139
icsd-55492-01-[BaPt]	-2.49793	-2.49772
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.49394	-2.49338
icsd-626692-01-[Nickeline-NiAs]	-2.4869	-2.48705
icsd-168897-01-[LaI]	-2.48689	-2.48705
icsd-611618-01-[TiAs]	-2.48514	-2.48522
icsd-618702-01-[ScTe]	-2.48514	-2.48522
icsd-659806-01-[GeTe(subcell)]	-2.48337	-2.48349
icsd-639037-01-[HgIn]	-2.48337	-2.48349
icsd-52294-01-[GeTe(supercell)]	-2.48337	-2.48349
icsd-618295-01-[MoC1-x]	-2.47149	-2.47142
icsd-16606-01-[Nb3Te4]	-2.46801	-2.46601
icsd-639879-01-[In5In4]	-2.46758	-2.47108
icsd-100654-01-[BiSe]	-2.43668	-2.43637
icsd-240119-01-[AlLi]	-2.43488	-2.43483
icsd-103775-01-[NaTl]	-2.43488	-2.43521
icsd-161109-01-[CoSn]	-2.41347	-2.41321
icsd-629380-01-[Al3Os2]	-2.41051	-2.41132
icsd-103995-10-[Ga3Ti2]	-2.408	-2.40865
icsd-629406-01-[Cu4Ti3]	-2.40276	-2.40323
icsd-16606-10-[Nb3Te4]	-2.40138	-2.40161
icsd-73839-10-[Ni3S2]	-2.39317	-2.39405
icsd-262070-01-[AlLi(hP8)]	-2.39213	-2.39226
icsd-105726-10-[Pd5Ti3]	-2.38569	-2.38475
icsd-639227-01-[Si2U3]	-2.37419	-2.37499
icsd-58471-10-[CuZr2]	-2.36325	-2.36305
icsd-652553-01-[AlCr2-MoSi2]	-2.36324	-2.36305
icsd-58607-01-[Au2Ti]	-2.36324	-2.36305
icsd-59586-10-[Pd5Th3]	-2.36145	-2.36187
icsd-659829-10-[Al2Li3]	-2.35871	-2.35032
icsd-105948-10-[InNi2]	-2.33263	-2.33328
icsd-161133-01-[Fe2Si(HT)]	-2.33263	-2.33328
icsd-185626-01-[Al3Ni2]	-2.33238	-2.33498
icsd-611176-10-[Fe2P]	-2.33101	-2.32787
icsd-16504-10-[CrSi2]	-2.31934	-2.31911
icsd-155842-01-[Co5Fe11]	-2.29862	-2.30199
icsd-610464-01-[PbClF/Cu2Sb]	-2.29313	-2.29385
icsd-42472-01-[CoO]	-2.27171	-2.27017
icsd-181788-01-[NaCl]	-2.27171	-2.27015
icsd-188260-01-[Heusler-AlCu2Mn]	-2.26249	-2.26225
icsd-189695-10-[CuHg2Ti]	-2.26249	-2.26225
icsd-105191-10-[Al3Ti]	-2.26231	-2.26228
icsd-420250-10-[LiPd2Tl]	-2.26229	-2.26227
icsd-409859-01-[La2Sb]	-2.25682	-2.25706
icsd-30446-10-[Fe2B]	-2.23332	-2.23698
icsd-106786-01-[Hg2Pt]	-2.22022	-2.22192
icsd-625334-10-[Laves(2H)-MgZn2]	-2.21719	-2.21706
icsd-260285-10-[UCl3]	-2.21351	-2.2136
icsd-104506-10-[Ni3Sn]	-2.21349	-2.21355
icsd-635642-10-[Hg5Mn2]	-2.20756	-2.20247
icsd-246555-01-[Co2Nd]	-2.20741	-2.20771
icsd-643301-10-[Au3Cd]	-2.2043	-2.20409
icsd-416747-10-[Al3Zr]	-2.20421	-2.20428
icsd-640726-01-[CuSmP2]	-2.20419	-2.20428
icsd-649037-10-[Ni3Ti]	-2.20099	-2.19772
icsd-239-01-[Cu3Se2]	-2.19796	-2.19792
icsd-655706-01-[Cu2Te(HT)]	-2.18201	-2.18129
icsd-99787-01-[Fe3Pt]	-2.17882	-2.17876
icsd-609153-10-[AlPt3]	-2.17882	-2.17886
icsd-648572-10-[CuInPt2]	-2.17881	-2.17875
icsd-181127-01-[Auricupride-AuCu3]	-2.17881	-2.17875
icsd-69199-10-[U3Si]	-2.17867	-2.17873
icsd-5258-10-[FeSi2]	-2.17644	-2.17647
icsd-69557-01-[CdI2(hP9)]	-2.17566	-2.1758
icsd-73839-01-[Ni3S2]	-2.15405	-2.15408
icsd-107998-01-[MoNi4]	-2.15207	-2.15227
icsd-150584-01-[Fe13Ge3]	-2.10863	-2.10846
icsd-635208-01-[CoGa3]	-2.10711	-2.10514
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.10238	-2.10246
icsd-42773-01-[IrGe4]	-2.09779	-2.10211
icsd-648748-01-[Pd4Se]	-2.08339	-2.08336
icsd-169457-01-[ZrH2]	-2.08223	-2.08204
icsd-638227-01-[Fluorite-CaF2]	-2.08223	-2.08201
icsd-248490-01-[Pt2Si]	-2.08223	-2.08199
icsd-105521-01-[Al5W]	-2.04616	-2.04619
icsd-424636-01-[MnGa4]	-1.99072	-1.99065
icsd-108762-01-[Hg4Pt]	-1.99072	-1.99065
icsd-639148-01-[NiHg4]	-1.99072	-1.99065
icsd-167735-01-[Ru2B3]	-1.94213	-1.94217
icsd-97006-01-[InMg2]	-1.83484	-1.83482
icsd-58745-10-[Fe6Ge6Mg]	-1.72096	-1.7225

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.919	7.158	7.158	7.158	90.0	90.0	90.0
DFT	22.975	7.164	7.164	7.164	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	25.2	25.2	0.0	0.0	0.0
25.2	39.5	25.2	0.0	0.0	0.0
25.2	25.2	39.5	0.0	0.0	0.0
0.0	0.0	0.0	16.9	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.372	4.867	4.867	5.958	90.0	90.0	120.0
DFT	20.435	4.886	4.886	5.93	90.0	90.0	120.0

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

1	2	3	4	5	6
56.3	17.5	-0.9	0.0	0.0	0.0
17.5	56.3	-0.9	0.0	0.0	0.0
-0.9	-0.9	54.6	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.072	3.452	3.452	4.665	90.0	90.0	120.0
DFT	24.13	3.445	3.445	4.696	90.0	90.0	120.0

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

1	2	3	4	5	6
60.4	35.8	17.7	0.0	0.0	0.0
35.8	60.4	17.7	0.0	0.0	0.0
17.7	17.7	53.1	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.075	6.483	6.483	4.538	90.0	90.0	90.0
DFT	19.248	6.455	6.455	4.619	90.0	90.0	90.0

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

1	2	3	4	5	6
35.4	18.5	13.0	0.0	0.0	-16.9
18.5	35.4	13.0	0.0	0.0	16.9
13.0	13.0	35.7	0.0	0.0	0.0
0.0	0.0	0.0	23.3	0.0	0.0
0.0	0.0	0.0	0.0	23.3	0.0
-16.9	16.9	0.0	0.0	0.0	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.65	4.816	4.816	9.884	90.0	90.0	90.0
DFT	28.571	4.827	4.827	9.808	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	41.0	34.9	0.0	0.0	0.0
41.0	46.4	34.9	0.0	0.0	0.0
34.9	34.9	54.6	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	13.6	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.919	3.579	3.579	3.579	90.0	90.0	90.0
DFT	22.917	3.579	3.579	3.579	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	25.2	25.2	0.0	0.0	0.0
25.2	39.5	25.2	0.0	0.0	0.0
25.2	25.2	39.5	0.0	0.0	0.0
0.0	0.0	0.0	16.9	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.015	4.31	4.31	4.31	90.0	90.0	90.0
DFT	19.879	4.3	4.3	4.3	90.0	90.0	90.0

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

1	2	3	4	5	6
14.1	23.5	23.5	0.0	0.0	0.0
23.5	14.1	23.5	0.0	0.0	0.0
23.5	23.5	14.1	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	16.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.827	3.719	3.719	9.038	90.0	90.0	90.0
DFT	20.892	3.712	3.712	9.095	90.0	90.0	90.0

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

1	2	3	4	5	6
30.6	28.4	14.7	0.0	0.0	0.0
28.4	30.6	14.7	0.0	0.0	0.0
14.7	14.7	64.4	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	25.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.543	4.835	4.835	19.537	90.0	90.0	90.0
DFT	28.636	4.836	4.836	19.588	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	36.6	33.2	0.0	0.0	0.0
36.6	45.3	33.2	0.0	0.0	0.0
33.2	33.2	49.7	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.485	5.727	5.727	5.727	90.0	90.0	90.0
DFT	23.794	5.752	5.752	5.752	90.0	90.0	90.0

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

1	2	3	4	5	6
40.9	27.0	27.0	0.0	0.0	0.0
27.0	40.9	27.0	0.0	0.0	0.0
27.0	27.0	40.9	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	10.0	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.034	8.012	8.012	3.588	90.0	90.0	90.0
DFT	23.084	8.052	8.052	3.56	90.0	90.0	90.0

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

1	2	3	4	5	6
36.6	19.5	22.1	0.0	0.0	0.0
19.5	36.6	22.1	0.0	0.0	0.0
22.1	22.1	41.9	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.822	6.082	6.082	4.951	90.0	90.0	120.0
DFT	19.747	6.103	6.103	4.897	90.0	90.0	120.0

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

1	2	3	4	5	6
45.3	19.4	7.0	0.0	0.0	0.0
19.4	45.3	7.0	0.0	0.0	0.0
7.0	7.0	44.5	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.627	3.547	15.298	8.832	90.0	90.0	90.0
DFT	27.425	3.525	16.174	8.658	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	29.2	29.2	0.0	0.0	0.0
29.2	36.9	25.7	0.0	0.0	0.0
29.2	25.7	36.9	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	6.7	0.0
0.0	0.0	0.0	0.0	0.0	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.65	4.604	4.604	7.544	90.0	90.0	90.0
DFT	26.996	4.514	4.514	7.95	90.0	90.0	90.0

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

1	2	3	4	5	6
34.1	34.1	30.7	0.0	0.0	0.0
34.1	34.1	30.7	0.0	0.0	0.0
30.7	30.7	57.9	0.0	0.0	0.0
0.0	0.0	0.0	-18.4	0.0	0.0
0.0	0.0	0.0	0.0	-18.4	0.0
0.0	0.0	0.0	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.811	6.846	6.846	5.678	90.0	90.0	120.0
DFT	28.577	6.796	6.796	5.715	90.0	90.0	120.0

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

1	2	3	4	5	6
48.1	33.0	27.8	0.0	0.0	0.0
33.0	48.1	27.8	0.0	0.0	0.0
27.8	27.8	56.8	0.0	0.0	0.0
0.0	0.0	0.0	1.2	0.0	0.0
0.0	0.0	0.0	0.0	1.2	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.618	6.855	6.855	11.25	90.0	90.0	120.0
DFT	28.593	6.867	6.867	11.202	90.0	90.0	120.0

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

1	2	3	4	5	6
51.2	32.1	26.1	0.0	0.0	0.0
32.1	51.2	26.1	0.0	0.0	0.0
26.1	26.1	57.1	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.655	8.317	8.317	3.253	90.0	90.0	120.0
DFT	21.299	8.298	8.298	3.215	90.0	90.0	120.0

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

1	2	3	4	5	6
48.0	13.5	6.8	0.0	0.0	0.0
13.5	48.0	6.8	0.0	0.0	0.0
6.8	6.8	62.3	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	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.35	7.78	7.78	4.849	90.0	90.0	90.0
DFT	29.332	7.81	7.81	4.809	90.0	90.0	90.0

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

1	2	3	4	5	6
48.4	34.3	41.2	0.0	0.0	-3.7
34.3	48.4	41.2	0.0	0.0	3.7
41.2	41.2	45.9	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	13.2	0.0
-3.7	3.7	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.232	5.741	5.741	8.925	90.0	90.0	120.0
DFT	21.356	5.716	5.716	9.056	90.0	90.0	120.0

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

1	2	3	4	5	6
29.2	9328.2	7.6	10698.6	0.0	0.0
9328.2	18654.9	117689.6	10698.6	0.0	0.0
7.6	117689.6	34.4	125500.6	0.0	0.0
10698.6	10698.6	125500.6	9.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.013	5.776	5.776	8.416	90.0	90.0	120.0
DFT	27.206	5.744	5.744	8.569	90.0	90.0	120.0

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

1	2	3	4	5	6
44.4	29.6	21.3	0.0	0.0	0.0
29.6	44.4	21.3	0.0	0.0	0.0
21.3	21.3	55.9	0.0	0.0	0.0
0.0	0.0	0.0	-3.8	0.0	0.0
0.0	0.0	0.0	0.0	-3.8	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.861	7.729	7.729	7.729	90.0	90.0	90.0
DFT	28.89	7.732	7.732	7.732	90.0	90.0	90.0

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

1	2	3	4	5	6
22.8	36.5	36.5	0.0	0.0	0.0
36.5	22.8	36.5	0.0	0.0	0.0
36.5	36.5	22.8	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.113	5.722	5.722	6.657	90.0	90.0	131.72
DFT	27.073	5.351	5.351	6.55	90.0	90.0	120.0

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

1	2	3	4	5	6
57.7	35.9	31.7	0.0	0.0	2.1
35.9	52.6	27.9	0.0	0.0	-4.3
31.7	27.9	50.9	0.0	0.0	-2.0
0.0	0.0	0.0	5.6	7.1	0.0
0.0	0.0	0.0	7.1	-7.0	0.0
2.1	-4.3	-2.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.448	4.846	4.846	4.846	90.0	90.0	90.0
DFT	28.607	4.855	4.855	4.855	90.0	90.0	90.0

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

1	2	3	4	5	6
45.0	32.8	32.8	0.0	0.0	0.0
32.8	45.0	32.8	0.0	0.0	0.0
32.8	32.8	45.0	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	19.3	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.076	3.435	3.435	9.423	90.0	90.0	120.0
DFT	24.125	3.427	3.427	9.491	90.0	90.0	120.0

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

1	2	3	4	5	6
56.4	35.8	10.4	0.0	0.0	0.0
35.8	56.4	10.4	0.0	0.0	0.0
10.4	10.4	46.9	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.076	4.761	4.761	6.733	90.0	90.0	90.0
DFT	18.915	4.73	4.73	6.763	90.0	90.0	90.0

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

1	2	3	4	5	6
60.6	-3.7	19.7	0.0	0.0	0.0
-3.7	60.6	19.7	0.0	0.0	0.0
19.7	19.7	37.2	0.0	0.0	0.0
0.0	0.0	0.0	32.1	0.0	0.0
0.0	0.0	0.0	0.0	32.1	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	24.73	7.506	7.506	4.39	90.0	90.0	90.0
DFT	24.7	7.504	7.504	4.386	90.0	90.0	90.0

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

1	2	3	4	5	6
45.4	25.9	31.0	0.0	0.0	0.0
25.9	45.4	31.0	0.0	0.0	0.0
31.0	31.0	43.9	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	12.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.657	6.017	7.509	12.031	98.42	60.01	132.39
DFT	32.199	6.535	6.535	10.447	90.0	90.0	120.0

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

1	2	3	4	5	6
56.6	27.7	31.3	3.5	-0.7	2.6
27.7	46.8	28.2	-2.7	-2.1	0.0
31.3	28.2	55.5	2.9	3.2	-2.7
3.5	-2.7	2.9	10.7	-3.1	1.4
-0.7	-2.1	3.2	-3.1	12.3	-1.0
2.6	0.0	-2.7	1.4	-1.0	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.787	5.213	5.213	7.95	90.0	90.0	120.0
DFT	20.834	5.207	5.207	7.984	90.0	90.0	120.0

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

1	2	3	4	5	6
52.5	17.4	12.9	0.0	0.0	0.0
17.4	52.5	12.9	0.0	0.0	0.0
12.9	12.9	52.7	0.0	0.0	0.0
0.0	0.0	0.0	-14.7	0.0	0.0
0.0	0.0	0.0	0.0	-14.7	0.0
0.0	0.0	0.0	0.0	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.908	7.456	7.456	7.456	90.0	90.0	90.0
DFT	25.895	7.455	7.455	7.455	90.0	90.0	90.0

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

1	2	3	4	5	6
20.5	31.0	31.0	0.0	0.0	0.0
31.0	20.5	31.0	0.0	0.0	0.0
31.0	31.0	20.5	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.805	6.084	6.084	9.885	90.0	90.0	120.0
DFT	19.837	6.085	6.085	9.899	90.0	90.0	120.0

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

1	2	3	4	5	6
35.5	25.0	10.1	0.0	0.0	0.0
25.0	35.5	10.1	0.0	0.0	0.0
10.1	10.1	55.3	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.64	4.744	4.744	13.961	90.0	90.0	90.0
DFT	19.774	4.24	4.24	17.597	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	-5.5	16.4	0.0	0.0	0.0
-5.5	59.6	16.4	0.0	0.0	0.0
16.4	16.4	28.5	0.0	0.0	0.0
0.0	0.0	0.0	26.5	0.0	0.0
0.0	0.0	0.0	0.0	26.5	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.919	3.579	3.579	3.579	90.0	90.0	90.0
DFT	22.94	3.58	3.58	3.58	90.0	90.0	90.0

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

1	2	3	4	5	6
39.5	25.2	25.2	0.0	0.0	0.0
25.2	39.5	25.2	0.0	0.0	0.0
25.2	25.2	39.5	0.0	0.0	0.0
0.0	0.0	0.0	16.9	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.076	6.733	6.733	6.733	90.0	90.0	90.0
DFT	19.045	6.729	6.729	6.729	90.0	90.0	90.0

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

1	2	3	4	5	6
37.2	19.7	19.7	0.0	0.0	0.0
19.7	37.2	19.7	0.0	0.0	0.0
19.7	19.7	37.2	0.0	0.0	0.0
0.0	0.0	0.0	32.1	0.0	0.0
0.0	0.0	0.0	0.0	32.1	0.0
0.0	0.0	0.0	0.0	0.0	32.1