pair-50 (Al-Ca-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	Al
0.3333	-0.3421	icsd-246555-01-[Co2Nd]
0.6	-0.2128	icsd-639227-10-[Si2U3]
1.0	0.0	Ca

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-58745-10-[Fe6Ge6Mg]	-3.33472	-3.31824
icsd-246555-01-[Co2Nd]	-3.25803	-3.25719
icsd-625334-10-[Laves(2H)-MgZn2]	-3.24582	-3.24358
icsd-104506-10-[Ni3Sn]	-3.24181	-3.24489
icsd-260285-10-[UCl3]	-3.24168	-3.24491
icsd-42773-01-[IrGe4]	-3.22208	-3.23899
icsd-649037-10-[Ni3Ti]	-3.20713	-3.21653
icsd-609153-10-[AlPt3]	-3.20327	-3.20461
icsd-181127-01-[Auricupride-AuCu3]	-3.20324	-3.20477
icsd-99787-01-[Fe3Pt]	-3.20324	-3.20476
icsd-648572-10-[CuInPt2]	-3.20324	-3.20477
icsd-69199-10-[U3Si]	-3.20291	-3.20453
icsd-150584-01-[Fe13Ge3]	-3.19239	-3.19383
icsd-610464-01-[PbClF/Cu2Sb]	-3.18203	-3.18718
icsd-648748-01-[Pd4Se]	-3.18138	-3.18234
icsd-107998-01-[MoNi4]	-3.18054	-3.18185
icsd-643301-10-[Au3Cd]	-3.15377	-3.15045
icsd-416747-10-[Al3Zr]	-3.1537	-3.15044
icsd-640726-01-[CuSmP2]	-3.15368	-3.15045
icsd-97006-01-[InMg2]	-3.15089	-3.15022
icsd-409859-01-[La2Sb]	-3.15029	-3.1492
icsd-105521-01-[Al5W]	-3.14286	-3.13675
icsd-105191-10-[Al3Ti]	-3.11024	-3.11297
icsd-420250-10-[LiPd2Tl]	-3.11022	-3.11299
icsd-188260-01-[Heusler-AlCu2Mn]	-3.05982	-3.0451
icsd-189695-10-[CuHg2Ti]	-3.05982	-3.0451
icsd-59586-10-[Pd5Th3]	-3.05621	-3.06033
icsd-155842-01-[Co5Fe11]	-3.05307	-3.09311
icsd-58607-01-[Au2Ti]	-3.04885	-3.04896
icsd-652553-01-[AlCr2-MoSi2]	-3.04879	-3.049
icsd-58471-10-[CuZr2]	-3.04874	-3.04903
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.02208	-3.02388
icsd-103995-10-[Ga3Ti2]	-2.99852	-3.00796
icsd-105726-10-[Pd5Ti3]	-2.9958	-2.9968
icsd-167735-01-[Ru2B3]	-2.98887	-2.9883
icsd-629380-01-[Al3Os2]	-2.96211	-2.9608
icsd-105948-10-[InNi2]	-2.95949	-2.96236
icsd-161133-01-[Fe2Si(HT)]	-2.9594	-2.96237
icsd-239-01-[Cu3Se2]	-2.9346	-2.93719
icsd-16606-10-[Nb3Te4]	-2.92906	-2.91061
icsd-30446-10-[Fe2B]	-2.92783	-2.92851
icsd-635642-10-[Hg5Mn2]	-2.90037	-2.92552
icsd-16504-10-[CrSi2]	-2.8917	-2.86966
icsd-659829-10-[Al2Li3]	-2.88992	-2.90603
icsd-629406-01-[Cu4Ti3]	-2.88114	-2.88903
icsd-639879-01-[In5In4]	-2.87458	-2.8816
icsd-108707-01-[HgMn]	-2.86445	-2.86792
icsd-42428-01-[Fe3Pt]	-2.86444	-2.86791
icsd-59508-01-[AuCu]	-2.86443	-2.86791
icsd-633467-01-[FeSe(tP2)]	-2.86443	-2.86792
icsd-106325-01-[BiIn]	-2.86437	-2.86788
icsd-650527-01-[CsCl]	-2.86423	-2.86793
icsd-102712-01-[CoU]	-2.85974	-2.86777
icsd-106786-01-[Hg2Pt]	-2.85866	-2.85886
icsd-69557-01-[CdI2(hP9)]	-2.81411	-2.82062
icsd-5258-10-[FeSi2]	-2.8083	-2.80926
icsd-611176-10-[Fe2P]	-2.79898	-2.76142
icsd-639879-10-[In5In4]	-2.7442	-2.74514
icsd-161109-01-[CoSn]	-2.72572	-2.71947
icsd-611457-01-[NbAs]	-2.71497	-2.71616
icsd-105636-01-[PbU]	-2.71491	-2.71616
icsd-618295-01-[MoC1-x]	-2.68608	-2.68342
icsd-639227-10-[Si2U3]	-2.68504	-2.68903
icsd-629380-10-[Al3Os2]	-2.68431	-2.6889
icsd-629406-10-[Cu4Ti3]	-2.67121	-2.6751
icsd-635060-01-[Fersilicite-FeSi]	-2.66729	-2.65256
icsd-639227-01-[Si2U3]	-2.66684	-2.66657
icsd-16606-01-[Nb3Te4]	-2.65434	-2.67801
icsd-73839-01-[Ni3S2]	-2.64581	-2.63673
icsd-105726-01-[Pd5Ti3]	-2.64143	-2.64332
icsd-103995-01-[Ga3Ti2]	-2.6383	-2.64491
icsd-185626-10-[Al3Ni2]	-2.63002	-2.62776
icsd-639037-01-[HgIn]	-2.62355	-2.6221
icsd-659806-01-[GeTe(subcell)]	-2.62354	-2.62211
icsd-52294-01-[GeTe(supercell)]	-2.62347	-2.62211
icsd-618702-01-[ScTe]	-2.62301	-2.62734
icsd-611618-01-[TiAs]	-2.62301	-2.62734
icsd-185626-01-[Al3Ni2]	-2.62227	-2.62001
icsd-168897-01-[LaI]	-2.62124	-2.62994
icsd-626692-01-[Nickeline-NiAs]	-2.62124	-2.62994
icsd-169457-01-[ZrH2]	-2.61681	-2.61274
icsd-240119-01-[AlLi]	-2.61619	-2.61628
icsd-103775-01-[NaTl]	-2.61593	-2.6165
icsd-59586-01-[Pd5Th3]	-2.61321	-2.63051
icsd-100654-01-[BiSe]	-2.613	-2.61349
icsd-55492-01-[BaPt]	-2.60185	-2.59486
icsd-644708-01-[WC]	-2.59841	-2.59495
icsd-659856-01-[LiPt]	-2.59839	-2.59496
icsd-655706-01-[Cu2Te(HT)]	-2.58885	-2.58952
icsd-58471-01-[CuZr2]	-2.57052	-2.56695
icsd-652553-10-[AlCr2-MoSi2]	-2.57034	-2.56694
icsd-58607-10-[Au2Ti]	-2.57024	-2.56693
icsd-30446-01-[Fe2B]	-2.55893	-2.5612
icsd-635208-01-[CoGa3]	-2.5565	-2.55412
icsd-161133-10-[Fe2Si(HT)]	-2.55374	-2.54974
icsd-105948-01-[InNi2]	-2.55373	-2.54975
icsd-611176-01-[Fe2P]	-2.53859	-2.55637
icsd-262070-01-[AlLi(hP8)]	-2.53652	-2.53623
icsd-239-10-[Cu3Se2]	-2.52432	-2.52503
icsd-659829-01-[Al2Li3]	-2.47705	-2.46856
icsd-106786-10-[Hg2Pt]	-2.47129	-2.46813
icsd-610464-10-[PbClF/Cu2Sb]	-2.46475	-2.48323
icsd-5258-01-[FeSi2]	-2.4608	-2.46208
icsd-409859-10-[La2Sb]	-2.45149	-2.44796
icsd-248490-01-[Pt2Si]	-2.43869	-2.44188
icsd-638227-01-[Fluorite-CaF2]	-2.43866	-2.44194
icsd-16504-01-[CrSi2]	-2.43153	-2.43303
icsd-155842-10-[Co5Fe11]	-2.42596	-2.45288
icsd-181788-01-[NaCl]	-2.41989	-2.42213
icsd-42472-01-[CoO]	-2.41988	-2.42207
icsd-248490-10-[Pt2Si]	-2.41225	-2.41149
icsd-638227-10-[Fluorite-CaF2]	-2.41224	-2.41148
icsd-169457-10-[ZrH2]	-2.41209	-2.41145
icsd-635642-01-[Hg5Mn2]	-2.38197	-2.38191
icsd-69557-10-[CdI2(hP9)]	-2.37481	-2.37454
icsd-104506-01-[Ni3Sn]	-2.37271	-2.37219
icsd-260285-01-[UCl3]	-2.37264	-2.37218
icsd-635208-10-[CoGa3]	-2.37131	-2.35256
icsd-649037-01-[Ni3Ti]	-2.34686	-2.34256
icsd-188260-10-[Heusler-AlCu2Mn]	-2.34356	-2.34191
icsd-189695-01-[CuHg2Ti]	-2.34356	-2.34191
icsd-105191-01-[Al3Ti]	-2.34355	-2.34188
icsd-420250-01-[LiPd2Tl]	-2.34354	-2.34193
icsd-99787-10-[Fe3Pt]	-2.32667	-2.33143
icsd-648572-01-[CuInPt2]	-2.32667	-2.33143
icsd-181127-10-[Auricupride-AuCu3]	-2.32667	-2.33143
icsd-609153-01-[AlPt3]	-2.32657	-2.33151
icsd-69199-01-[U3Si]	-2.32644	-2.33155
icsd-643301-01-[Au3Cd]	-2.32317	-2.35377
icsd-640726-10-[CuSmP2]	-2.32307	-2.35376
icsd-416747-01-[Al3Zr]	-2.32307	-2.35376
icsd-424636-01-[MnGa4]	-2.2913	-2.28991
icsd-108762-01-[Hg4Pt]	-2.2913	-2.28991
icsd-639148-01-[NiHg4]	-2.2913	-2.28991
icsd-648748-10-[Pd4Se]	-2.24372	-2.24878
icsd-42773-10-[IrGe4]	-2.23911	-2.22644
icsd-150584-10-[Fe13Ge3]	-2.2091	-2.19209
icsd-107998-10-[MoNi4]	-2.20666	-2.20393
icsd-167735-10-[Ru2B3]	-2.18523	-2.1854
icsd-73839-10-[Ni3S2]	-2.13182	-2.1575
icsd-105521-10-[Al5W]	-2.11903	-2.12048
icsd-655706-10-[Cu2Te(HT)]	-2.10943	-2.10979
icsd-424636-10-[MnGa4]	-2.0854	-2.08529
icsd-639148-10-[NiHg4]	-2.0854	-2.08529
icsd-108762-10-[Hg4Pt]	-2.0854	-2.08529
icsd-97006-10-[InMg2]	-2.0827	-2.07934
icsd-625334-01-[Laves(2H)-MgZn2]	-2.04044	-2.04066
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.99505	-1.99643
icsd-246555-10-[Co2Nd]	-1.93022	-1.92989
icsd-58745-01-[Fe6Ge6Mg]	-1.8222	-1.78579

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.046	7.171	7.171	7.171	90.0	90.0	90.0
DFT	25.491	7.416	7.416	7.416	90.0	90.0	90.0

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

1	2	3	4	5	6
74.4	3.6	3.6	0.0	0.0	0.0
3.6	74.4	3.6	0.0	0.0	0.0
3.6	3.6	74.4	0.0	0.0	0.0
0.0	0.0	0.0	66.0	0.0	0.0
0.0	0.0	0.0	0.0	66.0	0.0
0.0	0.0	0.0	0.0	0.0	66.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.337	5.645	5.645	5.832	90.0	90.0	133.85
DFT	21.699	4.973	4.973	6.079	90.0	90.0	120.0

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

1	2	3	4	5	6
106.9	35.4	15.8	0.0	0.0	7.5
35.4	117.9	36.2	0.0	0.0	-1.8
15.8	36.2	93.7	0.0	0.0	10.6
0.0	0.0	0.0	47.0	9.1	0.0
0.0	0.0	0.0	9.1	29.4	0.0
7.5	-1.8	10.6	0.0	0.0	38.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.046	3.585	5.071	3.585	90.0	90.0	135.0
DFT	28.007	3.585	3.585	5.032	90.0	90.0	120.0

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

1	2	3	4	5	6
74.4	3.6	3.6	0.0	0.0	0.0
3.6	74.4	3.6	0.0	0.0	0.0
3.6	3.6	74.4	0.0	0.0	0.0
0.0	0.0	0.0	66.0	0.0	0.0
0.0	0.0	0.0	0.0	66.0	0.0
0.0	0.0	0.0	0.0	0.0	66.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.729	6.698	6.698	4.62	90.0	90.0	90.0
DFT	20.316	6.691	6.691	4.538	90.0	90.0	90.0

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

1	2	3	4	5	6
88.2	10.6	27.9	0.0	0.0	0.0
10.6	88.2	27.9	0.0	0.0	0.0
27.9	27.9	64.4	0.0	0.0	0.0
0.0	0.0	0.0	25.2	0.0	0.0
0.0	0.0	0.0	0.0	25.2	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.106	7.925	7.925	7.925	90.0	90.0	90.0
DFT	31.047	7.92	7.92	7.92	90.0	90.0	90.0

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

1	2	3	4	5	6
67.8	47.6	47.6	0.0	0.0	0.0
47.6	67.8	47.6	0.0	0.0	0.0
47.6	47.6	67.8	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.046	3.585	3.585	3.585	90.0	90.0	90.0
DFT	25.588	3.713	3.713	3.713	90.0	90.0	90.0

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

1	2	3	4	5	6
74.4	3.6	3.6	0.0	0.0	0.0
3.6	74.4	3.6	0.0	0.0	0.0
3.6	3.6	74.4	0.0	0.0	0.0
0.0	0.0	0.0	66.0	0.0	0.0
0.0	0.0	0.0	0.0	66.0	0.0
0.0	0.0	0.0	0.0	0.0	66.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.645	4.283	4.283	4.283	90.0	90.0	90.0
DFT	19.855	4.298	4.298	4.298	90.0	90.0	90.0

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

1	2	3	4	5	6
135.4	25.6	25.6	0.0	0.0	0.0
25.6	135.4	25.6	0.0	0.0	0.0
25.6	25.6	135.4	0.0	0.0	0.0
0.0	0.0	0.0	66.1	0.0	0.0
0.0	0.0	0.0	0.0	66.1	0.0
0.0	0.0	0.0	0.0	0.0	66.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.562	4.312	4.312	7.28	90.0	90.0	90.0
DFT	23.536	4.343	4.343	7.486	90.0	90.0	90.0

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

1	2	3	4	5	6
116.9	44.8	48.6	0.0	0.0	0.0
44.8	116.9	48.6	0.0	0.0	0.0
48.6	48.6	108.6	0.0	0.0	0.0
0.0	0.0	0.0	34.0	0.0	0.0
0.0	0.0	0.0	0.0	34.0	0.0
0.0	0.0	0.0	0.0	0.0	50.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.259	5.598	5.598	16.468	90.0	90.0	90.0
DFT	31.354	5.28	5.28	17.998	90.0	90.0	90.0

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

1	2	3	4	5	6
62.4	13.6	30.2	0.0	0.0	0.0
13.6	62.4	30.2	0.0	0.0	0.0
30.2	30.2	51.9	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	19.7	0.0
0.0	0.0	0.0	0.0	0.0	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.697	6.051	6.051	6.051	90.0	90.0	90.0
DFT	27.613	6.045	6.045	6.045	90.0	90.0	90.0

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

1	2	3	4	5	6
-26.2	76.9	76.9	0.0	0.0	0.0
76.9	-26.2	76.9	0.0	0.0	0.0
76.9	76.9	-26.2	0.0	0.0	0.0
0.0	0.0	0.0	-333896.9	0.0	0.0
0.0	0.0	0.0	0.0	-333899.2	0.0
0.0	0.0	0.0	0.0	0.0	-333896.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.475	10.371	7.012	3.365	90.0	90.0	90.0
DFT	26.935	8.822	8.822	3.461	90.0	90.0	90.0

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

1	2	3	4	5	6
77.2	30.1	18.4	0.0	0.0	0.0
30.1	89.0	30.7	0.0	0.0	0.0
18.4	30.7	43.2	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	18.4	0.0
0.0	0.0	0.0	0.0	0.0	27.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.969	6.677	6.677	4.552	90.0	90.0	120.0
DFT	20.954	6.456	6.456	4.644	90.0	90.0	120.0

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

1	2	3	4	5	6
28.7	10.3	24.7	0.0	0.0	0.0
10.3	28.7	24.7	0.0	0.0	0.0
24.7	24.7	119.0	0.0	0.0	0.0
0.0	0.0	0.0	41.8	0.0	0.0
0.0	0.0	0.0	0.0	41.8	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.315	4.089	15.204	8.778	90.0	90.0	90.0
DFT	31.332	4.06	15.505	8.96	90.0	90.0	90.0

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

1	2	3	4	5	6
63.1	45.9	45.9	0.0	0.0	0.0
45.9	68.8	33.1	0.0	0.0	0.0
45.9	33.1	68.8	0.0	0.0	0.0
0.0	0.0	0.0	17.8	0.0	0.0
0.0	0.0	0.0	0.0	28.0	0.0
0.0	0.0	0.0	0.0	0.0	28.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.533	4.709	4.709	8.262	90.0	90.0	90.0
DFT	32.264	4.721	4.721	8.687	90.0	90.0	90.0

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

1	2	3	4	5	6
55.2	45.9	19.9	0.0	0.0	0.0
45.9	55.2	19.9	0.0	0.0	0.0
19.9	19.9	53.8	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	0.0
0.0	0.0	0.0	0.0	0.0	25.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.635	7.446	7.446	5.438	90.0	90.0	120.0
DFT	31.614	7.239	7.239	5.572	90.0	90.0	120.0

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

1	2	3	4	5	6
34.0	30.0	23.9	0.0	0.0	0.0
30.0	34.0	23.9	0.0	0.0	0.0
23.9	23.9	55.9	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.446	7.163	7.163	11.322	90.0	90.0	120.0
DFT	31.688	7.172	7.172	11.381	90.0	90.0	120.0

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

1	2	3	4	5	6
30.0	14.4	9.2	0.0	0.0	0.0
14.4	30.0	9.2	0.0	0.0	0.0
9.2	9.2	57.8	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
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.888	7.174	7.174	4.182	90.0	90.0	87.24
DFT	23.456	8.683	8.683	3.233	90.0	90.0	120.0

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

1	2	3	4	5	6
65.0	27.7	39.0	0.0	0.0	7.0
27.7	63.6	39.2	0.0	0.0	6.8
39.0	39.2	85.0	0.0	0.0	-1.8
0.0	0.0	0.0	30.5	0.5	0.0
0.0	0.0	0.0	0.5	30.5	0.0
7.0	6.8	-1.8	0.0	0.0	20.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.697	8.791	6.713	5.677	90.0	90.0	77.44
DFT	33.897	7.906	7.906	5.423	90.0	90.0	90.0

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

1	2	3	4	5	6
65.3	28.5	18.2	0.0	0.0	-1.4
28.5	56.7	26.4	0.0	0.0	6.2
18.2	26.4	68.8	0.0	0.0	-6.5
0.0	0.0	0.0	22.5	-2.9	0.0
0.0	0.0	0.0	-2.9	13.4	0.0
-1.4	6.2	-6.5	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.529	5.682	5.682	9.24	90.0	90.0	120.0
DFT	21.508	5.67	5.67	9.27	90.0	90.0	120.0

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

1	2	3	4	5	6
116.2	21.3	20.8	0.0	0.0	0.0
21.3	116.2	20.8	0.0	0.0	0.0
20.8	20.8	87.0	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	47.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.037	5.933	5.933	8.867	90.0	90.0	120.0
DFT	30.253	5.923	5.923	8.961	90.0	90.0	120.0

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

1	2	3	4	5	6
67.2	49.6	28.6	0.0	0.0	0.0
49.6	67.2	28.6	0.0	0.0	0.0
28.6	28.6	94.0	0.0	0.0	0.0
0.0	0.0	0.0	-31.7	0.0	0.0
0.0	0.0	0.0	0.0	-31.7	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.106	7.925	7.925	7.925	90.0	90.0	90.0
DFT	31.082	7.923	7.923	7.923	90.0	90.0	90.0

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

1	2	3	4	5	6
67.8	47.6	47.6	0.0	0.0	0.0
47.6	67.8	47.6	0.0	0.0	0.0
47.6	47.6	67.8	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.278	5.467	5.467	6.787	90.0	90.0	120.0
DFT	30.059	5.461	5.461	6.982	90.0	90.0	120.0

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

1	2	3	4	5	6
62.9	30.9	15.3	0.0	0.0	0.0
30.9	62.9	15.3	0.0	0.0	0.0
15.3	15.3	82.8	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	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.995	4.986	4.986	4.986	90.0	90.0	90.0
DFT	31.747	5.026	5.026	5.026	90.0	90.0	90.0

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

1	2	3	4	5	6
25.1	14.5	14.5	0.0	0.0	0.0
14.5	25.1	14.5	0.0	0.0	0.0
14.5	14.5	25.1	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	26.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.552	3.534	3.534	9.817	90.0	90.0	120.0
DFT	27.6	3.585	3.585	9.916	90.0	90.0	120.0

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

1	2	3	4	5	6
43.0	34.9	33.8	0.0	0.0	0.0
34.9	43.0	33.8	0.0	0.0	0.0
33.8	33.8	114.8	0.0	0.0	0.0
0.0	0.0	0.0	30.5	0.0	0.0
0.0	0.0	0.0	0.0	30.5	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.577	4.313	4.313	8.851	90.0	90.0	90.0
DFT	20.605	4.315	4.315	8.852	90.0	90.0	90.0

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

1	2	3	4	5	6
100.4	43.3	32.0	0.0	0.0	0.0
43.3	100.4	32.0	0.0	0.0	0.0
32.0	32.0	55.0	0.0	0.0	0.0
0.0	0.0	0.0	25.1	0.0	0.0
0.0	0.0	0.0	0.0	25.1	0.0
0.0	0.0	0.0	0.0	0.0	57.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.686	8.026	8.026	4.453	90.0	90.0	90.0
DFT	29.582	8.558	8.558	4.039	90.0	90.0	90.0

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

1	2	3	4	5	6
83.9	43.9	51.5	0.0	0.0	0.0
43.9	83.9	51.5	0.0	0.0	0.0
51.5	51.5	82.1	0.0	0.0	0.0
0.0	0.0	0.0	36.6	0.0	0.0
0.0	0.0	0.0	0.0	36.6	0.0
0.0	0.0	0.0	0.0	0.0	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.396	6.238	8.39	7.335	90.0	90.0	101.06
DFT	32.076	7.353	7.353	8.22	90.0	90.0	120.0

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

1	2	3	4	5	6
39.4	18.7	22.4	0.0	0.0	-2.6
18.7	62.5	23.4	0.0	0.0	2.0
22.4	23.4	62.1	0.0	0.0	10.5
0.0	0.0	0.0	15.3	7.4	0.0
0.0	0.0	0.0	7.4	13.2	0.0
-2.6	2.0	10.5	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.138	6.187	4.41	8.202	90.0	85.09	110.88
DFT	23.723	5.407	5.407	8.433	90.0	90.0	120.0

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

1	2	3	4	5	6
107.8	49.6	32.0	-1.7	-1.4	-20.3
49.6	116.3	30.3	4.2	7.8	16.4
32.0	30.3	114.4	-4.6	-12.0	1.0
-1.7	4.2	-4.6	20.5	-1.4	-0.5
-1.4	7.8	-12.0	-1.4	17.4	-5.2
-20.3	16.4	1.0	-0.5	-5.2	35.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.405	7.309	7.309	7.309	90.0	90.0	90.0
DFT	25.195	7.387	7.387	7.387	90.0	90.0	90.0

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

1	2	3	4	5	6
3.1	28.2	28.2	0.0	0.0	0.0
28.2	3.1	28.2	0.0	0.0	0.0
28.2	28.2	3.1	0.0	0.0	0.0
0.0	0.0	0.0	-58.7	0.0	0.0
0.0	0.0	0.0	0.0	-58.7	0.0
0.0	0.0	0.0	0.0	0.0	-58.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.642	6.15	6.15	9.593	90.0	90.0	120.0
DFT	20.027	6.147	6.147	9.792	90.0	90.0	120.0

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

1	2	3	4	5	6
97.8	8.6	16.1	0.0	0.0	0.0
8.6	97.8	16.1	0.0	0.0	0.0
16.1	16.1	117.6	0.0	0.0	0.0
0.0	0.0	0.0	53.0	0.0	0.0
0.0	0.0	0.0	0.0	53.0	0.0
0.0	0.0	0.0	0.0	0.0	44.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.154	4.314	4.314	17.33	90.0	90.0	90.0
DFT	20.325	4.353	4.353	17.162	90.0	90.0	90.0

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

1	2	3	4	5	6
113.1	33.7	26.5	0.0	0.0	0.0
33.7	113.1	26.5	0.0	0.0	0.0
26.5	26.5	69.8	0.0	0.0	0.0
0.0	0.0	0.0	44.6	0.0	0.0
0.0	0.0	0.0	0.0	44.6	0.0
0.0	0.0	0.0	0.0	0.0	61.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.046	3.585	3.585	3.585	90.0	90.0	90.0
DFT	25.506	3.709	3.709	3.709	90.0	90.0	90.0

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

1	2	3	4	5	6
74.4	3.6	3.6	0.0	0.0	0.0
3.6	74.4	3.6	0.0	0.0	0.0
3.6	3.6	74.4	0.0	0.0	0.0
0.0	0.0	0.0	66.0	0.0	0.0
0.0	0.0	0.0	0.0	66.0	0.0
0.0	0.0	0.0	0.0	0.0	66.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.347	6.646	6.646	6.646	90.0	90.0	90.0
DFT	20.47	6.893	6.893	6.893	90.0	90.0	90.0

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

1	2	3	4	5	6
28.8	16.0	16.0	0.0	0.0	0.0
16.0	28.8	16.0	0.0	0.0	0.0
16.0	16.0	28.8	0.0	0.0	0.0
0.0	0.0	0.0	64.2	0.0	0.0
0.0	0.0	0.0	0.0	64.2	0.0
0.0	0.0	0.0	0.0	0.0	64.2