pair-51 (Mg-Cu-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	Mg
0.3333	-0.1138	icsd-30446-10-[Fe2B]
0.6667	-0.154	icsd-246555-10-[Co2Nd]
1.0	0.0	Cu

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-58745-01-[Fe6Ge6Mg]	-3.29005	-3.28545
icsd-97006-10-[InMg2]	-3.20554	-3.2054
icsd-105521-10-[Al5W]	-3.1846	-3.18387
icsd-107998-10-[MoNi4]	-3.14223	-3.13903
icsd-150584-10-[Fe13Ge3]	-3.13026	-3.13584
icsd-260285-01-[UCl3]	-3.05831	-3.05976
icsd-104506-01-[Ni3Sn]	-3.05795	-3.05936
icsd-105191-01-[Al3Ti]	-3.05484	-3.05285
icsd-420250-01-[LiPd2Tl]	-3.05465	-3.05293
icsd-649037-01-[Ni3Ti]	-3.05277	-3.05757
icsd-181127-10-[Auricupride-AuCu3]	-3.05065	-3.04942
icsd-648572-01-[CuInPt2]	-3.05058	-3.04934
icsd-609153-01-[AlPt3]	-3.05033	-3.04897
icsd-99787-10-[Fe3Pt]	-3.05012	-3.04888
icsd-69199-01-[U3Si]	-3.05011	-3.0488
icsd-640726-10-[CuSmP2]	-3.0409	-3.05592
icsd-416747-01-[Al3Zr]	-3.04088	-3.0559
icsd-643301-01-[Au3Cd]	-3.04076	-3.0559
icsd-188260-10-[Heusler-AlCu2Mn]	-3.03232	-3.03226
icsd-189695-01-[CuHg2Ti]	-3.03193	-3.03201
icsd-42773-10-[IrGe4]	-3.00255	-2.9952
icsd-246555-10-[Co2Nd]	-2.97187	-2.9702
icsd-625334-01-[Laves(2H)-MgZn2]	-2.96972	-2.96711
icsd-155842-10-[Co5Fe11]	-2.90633	-2.90952
icsd-648748-10-[Pd4Se]	-2.89092	-2.89026
icsd-652553-10-[AlCr2-MoSi2]	-2.88554	-2.88508
icsd-58471-01-[CuZr2]	-2.88528	-2.88475
icsd-58607-10-[Au2Ti]	-2.88493	-2.88473
icsd-16504-01-[CrSi2]	-2.85384	-2.85378
icsd-409859-10-[La2Sb]	-2.84215	-2.84147
icsd-610464-10-[PbClF/Cu2Sb]	-2.84111	-2.84058
icsd-161133-10-[Fe2Si(HT)]	-2.83916	-2.83894
icsd-105948-01-[InNi2]	-2.83907	-2.83886
icsd-105726-01-[Pd5Ti3]	-2.81454	-2.81381
icsd-611176-01-[Fe2P]	-2.8046	-2.7967
icsd-167735-10-[Ru2B3]	-2.79999	-2.8002
icsd-30446-01-[Fe2B]	-2.78263	-2.78305
icsd-629380-10-[Al3Os2]	-2.77025	-2.77107
icsd-103995-01-[Ga3Ti2]	-2.76635	-2.76752
icsd-59586-01-[Pd5Th3]	-2.76323	-2.76288
icsd-635642-01-[Hg5Mn2]	-2.75135	-2.76349
icsd-659829-01-[Al2Li3]	-2.73417	-2.72521
icsd-69557-10-[CdI2(hP9)]	-2.72737	-2.72721
icsd-169457-10-[ZrH2]	-2.71649	-2.7164
icsd-106786-10-[Hg2Pt]	-2.71029	-2.70892
icsd-629406-10-[Cu4Ti3]	-2.69055	-2.69201
icsd-16606-01-[Nb3Te4]	-2.68621	-2.68753
icsd-639879-10-[In5In4]	-2.68116	-2.68076
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.66034	-2.6606
icsd-239-10-[Cu3Se2]	-2.60275	-2.60335
icsd-5258-01-[FeSi2]	-2.59873	-2.59886
icsd-102712-01-[CoU]	-2.59724	-2.59543
icsd-633467-01-[FeSe(tP2)]	-2.59724	-2.59545
icsd-59508-01-[AuCu]	-2.59714	-2.59541
icsd-106325-01-[BiIn]	-2.59713	-2.59566
icsd-108707-01-[HgMn]	-2.59712	-2.5954
icsd-650527-01-[CsCl]	-2.59707	-2.59518
icsd-42428-01-[Fe3Pt]	-2.59693	-2.59512
icsd-635208-10-[CoGa3]	-2.58413	-2.58249
icsd-618295-01-[MoC1-x]	-2.58016	-2.58143
icsd-655706-10-[Cu2Te(HT)]	-2.56361	-2.56269
icsd-611457-01-[NbAs]	-2.5502	-2.54945
icsd-105636-01-[PbU]	-2.5502	-2.54945
icsd-639227-10-[Si2U3]	-2.53754	-2.53793
icsd-635060-01-[Fersilicite-FeSi]	-2.51088	-2.52023
icsd-240119-01-[AlLi]	-2.49703	-2.49731
icsd-103775-01-[NaTl]	-2.49611	-2.4966
icsd-73839-10-[Ni3S2]	-2.48749	-2.48172
icsd-262070-01-[AlLi(hP8)]	-2.48131	-2.47924
icsd-185626-10-[Al3Ni2]	-2.46517	-2.46404
icsd-55492-01-[BaPt]	-2.44396	-2.4422
icsd-644708-01-[WC]	-2.43796	-2.43837
icsd-659856-01-[LiPt]	-2.43766	-2.43828
icsd-52294-01-[GeTe(supercell)]	-2.42686	-2.42698
icsd-639037-01-[HgIn]	-2.42684	-2.42697
icsd-659806-01-[GeTe(subcell)]	-2.42684	-2.42696
icsd-611618-01-[TiAs]	-2.42664	-2.42653
icsd-618702-01-[ScTe]	-2.42663	-2.42652
icsd-626692-01-[Nickeline-NiAs]	-2.4256	-2.42598
icsd-168897-01-[LaI]	-2.42541	-2.42588
icsd-248490-10-[Pt2Si]	-2.41431	-2.41456
icsd-638227-10-[Fluorite-CaF2]	-2.41428	-2.4145
icsd-629406-01-[Cu4Ti3]	-2.41225	-2.41511
icsd-100654-01-[BiSe]	-2.41114	-2.41154
icsd-16606-10-[Nb3Te4]	-2.38096	-2.38534
icsd-629380-01-[Al3Os2]	-2.38071	-2.38057
icsd-639227-01-[Si2U3]	-2.37555	-2.37892
icsd-639879-01-[In5In4]	-2.36917	-2.36961
icsd-424636-10-[MnGa4]	-2.36526	-2.36402
icsd-639148-10-[NiHg4]	-2.36526	-2.36402
icsd-108762-10-[Hg4Pt]	-2.36526	-2.36402
icsd-103995-10-[Ga3Ti2]	-2.36471	-2.36457
icsd-185626-01-[Al3Ni2]	-2.34101	-2.33752
icsd-105726-10-[Pd5Ti3]	-2.32495	-2.32602
icsd-59586-10-[Pd5Th3]	-2.27198	-2.27561
icsd-30446-10-[Fe2B]	-2.27173	-2.27499
icsd-659829-10-[Al2Li3]	-2.26623	-2.27053
icsd-239-01-[Cu3Se2]	-2.25372	-2.24944
icsd-652553-01-[AlCr2-MoSi2]	-2.23416	-2.23481
icsd-58607-01-[Au2Ti]	-2.23387	-2.23476
icsd-58471-10-[CuZr2]	-2.23384	-2.23475
icsd-181788-01-[NaCl]	-2.23198	-2.23134
icsd-42472-01-[CoO]	-2.23189	-2.23145
icsd-611176-10-[Fe2P]	-2.21553	-2.22085
icsd-161133-01-[Fe2Si(HT)]	-2.21337	-2.21484
icsd-105948-10-[InNi2]	-2.21336	-2.21484
icsd-106786-01-[Hg2Pt]	-2.14723	-2.14934
icsd-16504-10-[CrSi2]	-2.14287	-2.14044
icsd-409859-01-[La2Sb]	-2.14086	-2.13888
icsd-610464-01-[PbClF/Cu2Sb]	-2.13777	-2.14268
icsd-155842-01-[Co5Fe11]	-2.13484	-2.12934
icsd-161109-01-[CoSn]	-2.12157	-2.1227
icsd-248490-01-[Pt2Si]	-2.11309	-2.11046
icsd-169457-01-[ZrH2]	-2.11303	-2.11075
icsd-638227-01-[Fluorite-CaF2]	-2.11301	-2.1111
icsd-5258-10-[FeSi2]	-2.10127	-2.10031
icsd-69557-01-[CdI2(hP9)]	-2.09677	-2.09661
icsd-635208-01-[CoGa3]	-2.04031	-2.04588
icsd-104506-10-[Ni3Sn]	-2.01829	-2.0177
icsd-260285-10-[UCl3]	-2.01827	-2.01759
icsd-635642-10-[Hg5Mn2]	-2.01188	-2.02062
icsd-649037-10-[Ni3Ti]	-2.00138	-2.00333
icsd-609153-10-[AlPt3]	-1.98612	-1.98634
icsd-99787-01-[Fe3Pt]	-1.98607	-1.98658
icsd-69199-10-[U3Si]	-1.986	-1.98621
icsd-648572-10-[CuInPt2]	-1.98581	-1.98641
icsd-181127-01-[Auricupride-AuCu3]	-1.9858	-1.98642
icsd-189695-10-[CuHg2Ti]	-1.9839	-1.9838
icsd-188260-01-[Heusler-AlCu2Mn]	-1.9839	-1.9838
icsd-643301-10-[Au3Cd]	-1.97836	-1.98271
icsd-416747-10-[Al3Zr]	-1.97798	-1.98266
icsd-640726-01-[CuSmP2]	-1.97798	-1.98266
icsd-105191-10-[Al3Ti]	-1.97581	-1.97848
icsd-420250-10-[LiPd2Tl]	-1.97581	-1.97848
icsd-73839-01-[Ni3S2]	-1.94735	-1.94901
icsd-107998-01-[MoNi4]	-1.92921	-1.92943
icsd-648748-01-[Pd4Se]	-1.90785	-1.9105
icsd-167735-01-[Ru2B3]	-1.87703	-1.8769
icsd-655706-01-[Cu2Te(HT)]	-1.86646	-1.86735
icsd-42773-01-[IrGe4]	-1.86533	-1.86846
icsd-150584-01-[Fe13Ge3]	-1.84863	-1.84469
icsd-105521-01-[Al5W]	-1.80366	-1.80682
icsd-625334-10-[Laves(2H)-MgZn2]	-1.79468	-1.79285
icsd-246555-01-[Co2Nd]	-1.79202	-1.78841
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.77296	-1.77418
icsd-639148-01-[NiHg4]	-1.75884	-1.75997
icsd-108762-01-[Hg4Pt]	-1.75884	-1.75997
icsd-424636-01-[MnGa4]	-1.75884	-1.75997
icsd-97006-01-[InMg2]	-1.72497	-1.72891
icsd-58745-10-[Fe6Ge6Mg]	-1.45596	-1.45352

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.667	6.305	6.305	6.305	90.0	90.0	90.0
DFT	15.451	6.276	6.276	6.276	90.0	90.0	90.0

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

1	2	3	4	5	6
90.0	39.7	39.7	0.0	0.0	0.0
39.7	90.0	39.7	0.0	0.0	0.0
39.7	39.7	90.0	0.0	0.0	0.0
0.0	0.0	0.0	71.7	0.0	0.0
0.0	0.0	0.0	0.0	71.7	0.0
0.0	0.0	0.0	0.0	0.0	71.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.879	4.606	4.606	5.838	90.0	90.0	120.0
DFT	17.631	4.608	4.608	5.754	90.0	90.0	120.0

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

1	2	3	4	5	6
100.1	47.0	21.4	0.0	0.0	0.0
47.0	100.1	21.4	0.0	0.0	0.0
21.4	21.4	124.2	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	26.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.779	3.018	3.018	4.255	90.0	90.0	120.0
DFT	15.951	2.929	2.929	4.294	90.0	90.0	120.0

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

1	2	3	4	5	6
79.8	55.6	62.8	0.0	0.0	0.0
55.6	79.8	62.8	0.0	0.0	0.0
62.8	62.8	115.0	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.4	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.801	7.82	7.82	3.238	90.0	90.0	90.0
DFT	19.741	7.868	7.868	3.189	90.0	90.0	90.0

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

1	2	3	4	5	6
60.7	24.9	29.8	0.0	0.0	11.2
24.9	60.7	29.8	0.0	0.0	-11.2
29.8	29.8	61.3	0.0	0.0	0.0
0.0	0.0	0.0	31.2	0.0	0.0
0.0	0.0	0.0	0.0	31.2	0.0
11.2	-11.2	0.0	0.0	0.0	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.312	3.737	3.737	7.626	90.0	90.0	90.0
DFT	13.266	3.757	3.757	7.518	90.0	90.0	90.0

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

1	2	3	4	5	6
157.9	116.2	94.0	0.0	0.0	0.0
116.2	157.9	94.0	0.0	0.0	0.0
94.0	94.0	119.1	0.0	0.0	0.0
0.0	0.0	0.0	78.5	0.0	0.0
0.0	0.0	0.0	0.0	78.5	0.0
0.0	0.0	0.0	0.0	0.0	89.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.667	3.153	3.153	3.153	90.0	90.0	90.0
DFT	15.42	3.136	3.136	3.136	90.0	90.0	90.0

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

1	2	3	4	5	6
90.0	39.7	39.7	0.0	0.0	0.0
39.7	90.0	39.7	0.0	0.0	0.0
39.7	39.7	90.0	0.0	0.0	0.0
0.0	0.0	0.0	71.7	0.0	0.0
0.0	0.0	0.0	0.0	71.7	0.0
0.0	0.0	0.0	0.0	0.0	71.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.921	4.23	4.23	4.23	90.0	90.0	90.0
DFT	18.627	4.208	4.208	4.208	90.0	90.0	90.0

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

1	2	3	4	5	6
72.8	51.9	51.9	0.0	0.0	0.0
51.9	72.8	51.9	0.0	0.0	0.0
51.9	51.9	72.8	0.0	0.0	0.0
0.0	0.0	0.0	41.2	0.0	0.0
0.0	0.0	0.0	0.0	41.2	0.0
0.0	0.0	0.0	0.0	0.0	41.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.409	3.944	3.944	7.099	90.0	90.0	90.0
DFT	18.754	3.979	3.979	7.107	90.0	90.0	90.0

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

1	2	3	4	5	6
77.4	75.0	44.7	0.0	0.0	0.0
75.0	77.4	44.7	0.0	0.0	0.0
44.7	44.7	94.2	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	16.2	0.0
0.0	0.0	0.0	0.0	0.0	46.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.379	3.753	3.753	15.197	90.0	90.0	90.0
DFT	13.206	3.748	3.748	15.044	90.0	90.0	90.0

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

1	2	3	4	5	6
139.2	100.8	98.8	0.0	0.0	0.0
100.8	139.2	98.8	0.0	0.0	0.0
98.8	98.8	124.1	0.0	0.0	0.0
0.0	0.0	0.0	70.5	0.0	0.0
0.0	0.0	0.0	0.0	70.5	0.0
0.0	0.0	0.0	0.0	0.0	80.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.179	5.058	5.058	5.058	90.0	90.0	90.0
DFT	15.833	5.022	5.022	5.022	90.0	90.0	90.0

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

1	2	3	4	5	6
64.9	61.8	61.8	0.0	0.0	0.0
61.8	64.9	61.8	0.0	0.0	0.0
61.8	61.8	64.9	0.0	0.0	0.0
0.0	0.0	0.0	-137.8	0.0	0.0
0.0	0.0	0.0	0.0	-137.8	0.0
0.0	0.0	0.0	0.0	0.0	-137.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.416	7.144	7.144	3.412	90.0	90.0	90.0
DFT	17.19	7.247	7.247	3.273	90.0	90.0	90.0

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

1	2	3	4	5	6
89.8	25.6	45.2	0.0	0.0	0.0
25.6	89.8	45.2	0.0	0.0	0.0
45.2	45.2	54.5	0.0	0.0	0.0
0.0	0.0	0.0	52.2	0.0	0.0
0.0	0.0	0.0	0.0	52.2	0.0
0.0	0.0	0.0	0.0	0.0	36.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.703	6.042	6.042	4.732	90.0	90.0	120.0
DFT	18.605	6.025	6.025	4.735	90.0	90.0	120.0

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

1	2	3	4	5	6
104.8	-24077.7	33.3	0.0	24125.6	0.0
-24077.7	-48163.3	17315.8	0.0	24125.6	0.0
33.3	17315.8	109.0	0.0	-17281.9	0.0
0.0	0.0	0.0	27.2	0.0	0.0
24125.6	24125.6	-17281.9	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.627	2.782	13.163	7.191	90.0	90.0	90.0
DFT	14.306	2.805	12.774	7.187	90.0	90.0	90.0

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

1	2	3	4	5	6
113.4	44.9	59.2	0.0	0.0	0.0
44.9	120.7	48.4	0.0	0.0	0.0
59.2	48.4	130.7	0.0	0.0	0.0
0.0	0.0	0.0	-61.8	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	-11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.458	3.71	3.71	6.74	90.0	90.0	90.0
DFT	15.056	3.699	3.699	6.6	90.0	90.0	90.0

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

1	2	3	4	5	6
110.6	91.4	74.1	0.0	0.0	0.0
91.4	110.6	74.1	0.0	0.0	0.0
74.1	74.1	117.7	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	54.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.445	5.371	5.371	4.305	90.0	90.0	120.0
DFT	13.263	5.323	5.323	4.325	90.0	90.0	120.0

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

1	2	3	4	5	6
146.7	95.0	68.8	0.0	0.0	0.0
95.0	146.7	68.8	0.0	0.0	0.0
68.8	68.8	194.9	0.0	0.0	0.0
0.0	0.0	0.0	38.4	0.0	0.0
0.0	0.0	0.0	0.0	38.4	0.0
0.0	0.0	0.0	0.0	0.0	25.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.414	5.351	5.351	8.654	90.0	90.0	120.0
DFT	13.29	5.332	5.332	8.637	90.0	90.0	120.0

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

1	2	3	4	5	6
162.9	102.5	59.9	0.0	0.0	0.0
102.5	162.9	59.9	0.0	0.0	0.0
59.9	59.9	191.8	0.0	0.0	0.0
0.0	0.0	0.0	35.4	0.0	0.0
0.0	0.0	0.0	0.0	35.4	0.0
0.0	0.0	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.757	7.646	7.646	3.156	90.0	90.0	120.0
DFT	17.809	7.622	7.622	3.186	90.0	90.0	120.0

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

1	2	3	4	5	6
88.4	40.4	32.3	0.0	0.0	0.0
40.4	88.4	32.3	0.0	0.0	0.0
32.3	32.3	47.9	0.0	0.0	0.0
0.0	0.0	0.0	37.2	0.0	0.0
0.0	0.0	0.0	0.0	37.2	0.0
0.0	0.0	0.0	0.0	0.0	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.041	6.142	6.142	3.457	90.0	90.0	90.0
DFT	12.953	5.884	5.884	3.741	90.0	90.0	90.0

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

1	2	3	4	5	6
151.4	66.8	90.2	0.0	0.0	-6.1
66.8	151.4	90.2	0.0	0.0	6.1
90.2	90.2	108.7	0.0	0.0	0.0
0.0	0.0	0.0	91.5	0.0	0.0
0.0	0.0	0.0	0.0	91.5	0.0
-6.1	6.1	0.0	0.0	0.0	44.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.953	5.215	5.215	9.147	90.0	90.0	120.0
DFT	19.794	5.506	5.506	9.046	90.0	90.0	120.0

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

1	2	3	4	5	6
85.2	51.7	53.0	0.0	0.0	0.0
51.7	85.2	53.0	0.0	0.0	0.0
53.0	53.0	129.8	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	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.228	4.655	4.655	6.823	90.0	90.0	120.0
DFT	14.116	4.66	4.66	6.755	90.0	90.0	120.0

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

1	2	3	4	5	6
171.3	82.2	48.6	0.0	0.0	0.0
82.2	171.3	48.6	0.0	0.0	0.0
48.6	48.6	208.5	0.0	0.0	0.0
0.0	0.0	0.0	-17.1	0.0	0.0
0.0	0.0	0.0	0.0	-17.1	0.0
0.0	0.0	0.0	0.0	0.0	44.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.686	6.027	6.027	6.027	90.0	90.0	90.0
DFT	13.264	5.965	5.965	5.965	90.0	90.0	90.0

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

1	2	3	4	5	6
114.5	100.3	100.3	0.0	0.0	0.0
100.3	114.5	100.3	0.0	0.0	0.0
100.3	100.3	114.5	0.0	0.0	0.0
0.0	0.0	0.0	68.4	0.0	0.0
0.0	0.0	0.0	0.0	68.4	0.0
0.0	0.0	0.0	0.0	0.0	68.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.865	4.792	4.16	4.965	90.0	90.0	115.73
DFT	14.055	4.328	4.328	5.198	90.0	90.0	120.0

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

1	2	3	4	5	6
105.9	48.9	60.8	0.0	0.0	15.9
48.9	95.2	79.2	0.0	0.0	-9.2
60.8	79.2	174.1	0.0	0.0	-11.6
0.0	0.0	0.0	40.4	-10.4	0.0
0.0	0.0	0.0	-10.4	23.9	0.0
15.9	-9.2	-11.6	0.0	0.0	31.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.455	3.776	3.776	3.776	90.0	90.0	90.0
DFT	13.289	3.76	3.76	3.76	90.0	90.0	90.0

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

1	2	3	4	5	6
154.4	111.0	111.0	0.0	0.0	0.0
111.0	154.4	111.0	0.0	0.0	0.0
111.0	111.0	154.4	0.0	0.0	0.0
0.0	0.0	0.0	79.3	0.0	0.0
0.0	0.0	0.0	0.0	79.3	0.0
0.0	0.0	0.0	0.0	0.0	79.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.667	3.153	3.153	6.305	90.0	90.0	90.0
DFT	15.876	2.896	2.896	8.745	90.0	90.0	120.0

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

1	2	3	4	5	6
90.0	39.7	39.7	0.0	0.0	0.0
39.7	90.0	39.7	0.0	0.0	0.0
39.7	39.7	90.0	0.0	0.0	0.0
0.0	0.0	0.0	71.7	0.0	0.0
0.0	0.0	0.0	0.0	71.7	0.0
0.0	0.0	0.0	0.0	0.0	71.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.368	4.565	4.565	7.052	90.0	90.0	90.0
DFT	18.63	4.33	4.33	7.949	90.0	90.0	90.0

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

1	2	3	4	5	6
110.3	23.3	65.9	0.0	0.0	0.0
23.3	110.3	65.9	0.0	0.0	0.0
65.9	65.9	71.7	0.0	0.0	0.0
0.0	0.0	0.0	48.0	0.0	0.0
0.0	0.0	0.0	0.0	48.0	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.721	8.645	6.369	2.855	90.0	90.0	90.0
DFT	15.467	7.226	7.226	2.962	90.0	90.0	90.0

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

1	2	3	4	5	6
138.9	69.1	59.9	0.0	0.0	0.0
69.1	142.7	54.1	0.0	0.0	0.0
59.9	54.1	97.4	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.482	4.996	4.996	8.039	90.0	90.0	120.0
DFT	14.33	4.961	4.961	8.066	90.0	90.0	120.0

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

1	2	3	4	5	6
176.0	91.6	73.3	0.0	0.0	0.0
91.6	176.0	73.3	0.0	0.0	0.0
73.3	73.3	205.8	0.0	0.0	0.0
0.0	0.0	0.0	35.2	0.0	0.0
0.0	0.0	0.0	0.0	35.2	0.0
0.0	0.0	0.0	0.0	0.0	42.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.028	5.052	5.052	7.341	90.0	90.0	120.0
DFT	17.696	5.004	5.004	7.343	90.0	90.0	120.0

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

1	2	3	4	5	6
90.3	58.4	38.3	0.0	0.0	0.0
58.4	90.3	38.3	0.0	0.0	0.0
38.3	38.3	129.2	0.0	0.0	0.0
0.0	0.0	0.0	-20.9	0.0	0.0
0.0	0.0	0.0	0.0	-20.9	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.634	6.301	6.301	6.301	90.0	90.0	90.0
DFT	15.327	6.259	6.259	6.259	90.0	90.0	90.0

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

1	2	3	4	5	6
63.6	55.0	55.0	0.0	0.0	0.0
55.0	63.6	55.0	0.0	0.0	0.0
55.0	55.0	63.6	0.0	0.0	0.0
0.0	0.0	0.0	48.3	0.0	0.0
0.0	0.0	0.0	0.0	48.3	0.0
0.0	0.0	0.0	0.0	0.0	48.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.659	6.02	6.02	9.513	90.0	90.0	120.0
DFT	18.58	5.986	5.986	9.58	90.0	90.0	120.0

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

1	2	3	4	5	6
100.6	51.5	33.4	0.0	0.0	0.0
51.5	100.6	33.4	0.0	0.0	0.0
33.4	33.4	110.1	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	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.298	4.458	4.458	14.731	90.0	90.0	90.0
DFT	18.715	4.201	4.201	16.971	90.0	90.0	90.0

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

1	2	3	4	5	6
96.4	20.6	44.7	0.0	0.0	0.0
20.6	96.4	44.7	0.0	0.0	0.0
44.7	44.7	49.5	0.0	0.0	0.0
0.0	0.0	0.0	49.2	0.0	0.0
0.0	0.0	0.0	0.0	49.2	0.0
0.0	0.0	0.0	0.0	0.0	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.667	3.153	3.153	3.153	90.0	90.0	90.0
DFT	15.457	3.129	3.129	3.157	90.0	90.0	90.0

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

1	2	3	4	5	6
90.0	39.7	39.7	0.0	0.0	0.0
39.7	90.0	39.7	0.0	0.0	0.0
39.7	39.7	90.0	0.0	0.0	0.0
0.0	0.0	0.0	71.7	0.0	0.0
0.0	0.0	0.0	0.0	71.7	0.0
0.0	0.0	0.0	0.0	0.0	71.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.357	6.647	6.647	6.647	90.0	90.0	90.0
DFT	18.367	6.648	6.648	6.648	90.0	90.0	90.0

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

1	2	3	4	5	6
73.4	70.3	70.3	0.0	0.0	0.0
70.3	73.4	70.3	0.0	0.0	0.0
70.3	70.3	73.4	0.0	0.0	0.0
0.0	0.0	0.0	50.3	0.0	0.0
0.0	0.0	0.0	0.0	50.3	0.0
0.0	0.0	0.0	0.0	0.0	50.3