pair-50 (Ag-La-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	Ag
0.1667	-0.1954	icsd-105521-01-[Al5W]
0.25	-0.2282	icsd-104506-10-[Ni3Sn]
0.375	-0.268	icsd-59586-10-[Pd5Th3]
0.5	-0.272	icsd-42428-01-[Fe3Pt]
0.5	-0.272	icsd-102712-01-[CoU]
0.5	-0.272	icsd-108707-01-[HgMn]
0.5	-0.272	icsd-633467-01-[FeSe(tP2)]
0.5	-0.272	icsd-59508-01-[AuCu]
0.5	-0.272	icsd-106325-01-[BiIn]
0.5	-0.272	icsd-650527-01-[CsCl]
1.0	0.0	La

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]	-4.08723	-4.09421
icsd-105521-10-[Al5W]	-3.95526	-3.95641
icsd-648748-10-[Pd4Se]	-3.92253	-3.95075
icsd-42773-10-[IrGe4]	-3.9122	-3.94414
icsd-107998-10-[MoNi4]	-3.9061	-3.9086
icsd-167735-10-[Ru2B3]	-3.90465	-3.89487
icsd-150584-10-[Fe13Ge3]	-3.87908	-3.87734
icsd-58745-01-[Fe6Ge6Mg]	-3.87504	-3.79992
icsd-611176-01-[Fe2P]	-3.83335	-3.81189
icsd-649037-01-[Ni3Ti]	-3.83197	-3.81289
icsd-30446-01-[Fe2B]	-3.83135	-3.83181
icsd-260285-01-[UCl3]	-3.8311	-3.82691
icsd-104506-01-[Ni3Sn]	-3.83109	-3.82689
icsd-58607-10-[Au2Ti]	-3.82478	-3.82544
icsd-652553-10-[AlCr2-MoSi2]	-3.82474	-3.82543
icsd-58471-01-[CuZr2]	-3.8247	-3.82543
icsd-105191-01-[Al3Ti]	-3.82369	-3.82535
icsd-420250-01-[LiPd2Tl]	-3.82368	-3.82536
icsd-69199-01-[U3Si]	-3.82143	-3.81853
icsd-181127-10-[Auricupride-AuCu3]	-3.82141	-3.81835
icsd-609153-01-[AlPt3]	-3.82141	-3.81837
icsd-99787-10-[Fe3Pt]	-3.82141	-3.81834
icsd-648572-01-[CuInPt2]	-3.82141	-3.81834
icsd-640726-10-[CuSmP2]	-3.82034	-3.82131
icsd-416747-01-[Al3Zr]	-3.82034	-3.82131
icsd-643301-01-[Au3Cd]	-3.82033	-3.8213
icsd-155842-10-[Co5Fe11]	-3.80879	-3.78145
icsd-635208-10-[CoGa3]	-3.80618	-3.77982
icsd-105726-01-[Pd5Ti3]	-3.7834	-3.78666
icsd-16504-01-[CrSi2]	-3.77248	-3.78216
icsd-105948-01-[InNi2]	-3.7691	-3.7753
icsd-161133-10-[Fe2Si(HT)]	-3.7691	-3.7753
icsd-188260-10-[Heusler-AlCu2Mn]	-3.76734	-3.76391
icsd-189695-01-[CuHg2Ti]	-3.76734	-3.76391
icsd-610464-10-[PbClF/Cu2Sb]	-3.7641	-3.77845
icsd-629380-10-[Al3Os2]	-3.76018	-3.76343
icsd-409859-10-[La2Sb]	-3.75543	-3.76765
icsd-103995-01-[Ga3Ti2]	-3.74143	-3.7345
icsd-635642-01-[Hg5Mn2]	-3.73048	-3.73575
icsd-639227-10-[Si2U3]	-3.72886	-3.72734
icsd-59586-01-[Pd5Th3]	-3.70148	-3.69928
icsd-69557-10-[CdI2(hP9)]	-3.69651	-3.69938
icsd-639879-10-[In5In4]	-3.68612	-3.6838
icsd-16606-01-[Nb3Te4]	-3.66625	-3.65635
icsd-629406-10-[Cu4Ti3]	-3.66209	-3.66161
icsd-5258-01-[FeSi2]	-3.65895	-3.66055
icsd-650527-01-[CsCl]	-3.65327	-3.6529
icsd-106325-01-[BiIn]	-3.65316	-3.65294
icsd-108707-01-[HgMn]	-3.65316	-3.65295
icsd-59508-01-[AuCu]	-3.65316	-3.65295
icsd-633467-01-[FeSe(tP2)]	-3.65316	-3.65295
icsd-42428-01-[Fe3Pt]	-3.65315	-3.65302
icsd-102712-01-[CoU]	-3.64959	-3.65215
icsd-185626-10-[Al3Ni2]	-3.6312	-3.6283
icsd-659829-01-[Al2Li3]	-3.62622	-3.57345
icsd-638227-10-[Fluorite-CaF2]	-3.61799	-3.61403
icsd-248490-10-[Pt2Si]	-3.61799	-3.61402
icsd-169457-10-[ZrH2]	-3.61793	-3.61399
icsd-106786-10-[Hg2Pt]	-3.61182	-3.61462
icsd-618702-01-[ScTe]	-3.61044	-3.61586
icsd-611618-01-[TiAs]	-3.61041	-3.61586
icsd-424636-10-[MnGa4]	-3.59999	-3.60112
icsd-108762-10-[Hg4Pt]	-3.59999	-3.60112
icsd-639148-10-[NiHg4]	-3.59999	-3.60112
icsd-100654-01-[BiSe]	-3.57027	-3.57712
icsd-240119-01-[AlLi]	-3.56767	-3.56913
icsd-103775-01-[NaTl]	-3.56767	-3.5692
icsd-239-10-[Cu3Se2]	-3.54041	-3.54074
icsd-635060-01-[Fersilicite-FeSi]	-3.53653	-3.52198
icsd-611457-01-[NbAs]	-3.52456	-3.5231
icsd-105636-01-[PbU]	-3.52451	-3.5231
icsd-639879-01-[In5In4]	-3.51892	-3.52334
icsd-644708-01-[WC]	-3.50066	-3.49943
icsd-659856-01-[LiPt]	-3.50062	-3.49943
icsd-55492-01-[BaPt]	-3.49264	-3.49694
icsd-618295-01-[MoC1-x]	-3.49193	-3.48368
icsd-626692-01-[Nickeline-NiAs]	-3.48021	-3.47718
icsd-168897-01-[LaI]	-3.47953	-3.47717
icsd-629380-01-[Al3Os2]	-3.46895	-3.46908
icsd-639037-01-[HgIn]	-3.46294	-3.45971
icsd-659806-01-[GeTe(subcell)]	-3.46294	-3.45971
icsd-52294-01-[GeTe(supercell)]	-3.46293	-3.45971
icsd-161109-01-[CoSn]	-3.45737	-3.44411
icsd-629406-01-[Cu4Ti3]	-3.45217	-3.45519
icsd-181788-01-[NaCl]	-3.44894	-3.44493
icsd-42472-01-[CoO]	-3.44894	-3.44491
icsd-625334-01-[Laves(2H)-MgZn2]	-3.43322	-3.43378
icsd-59586-10-[Pd5Th3]	-3.43273	-3.42426
icsd-105726-10-[Pd5Ti3]	-3.42348	-3.42438
icsd-103995-10-[Ga3Ti2]	-3.4175	-3.41454
icsd-16606-10-[Nb3Te4]	-3.41375	-3.41335
icsd-659829-10-[Al2Li3]	-3.40054	-3.39444
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.37207	-3.37244
icsd-58471-10-[CuZr2]	-3.34656	-3.34569
icsd-652553-01-[AlCr2-MoSi2]	-3.34655	-3.3457
icsd-58607-01-[Au2Ti]	-3.34655	-3.3457
icsd-239-01-[Cu3Se2]	-3.34263	-3.34453
icsd-655706-10-[Cu2Te(HT)]	-3.33546	-3.33952
icsd-625334-10-[Laves(2H)-MgZn2]	-3.33401	-3.33738
icsd-610464-01-[PbClF/Cu2Sb]	-3.31648	-3.31838
icsd-262070-01-[AlLi(hP8)]	-3.31555	-3.31576
icsd-105948-10-[InNi2]	-3.30569	-3.30762
icsd-161133-01-[Fe2Si(HT)]	-3.30569	-3.30762
icsd-185626-01-[Al3Ni2]	-3.29752	-3.29828
icsd-73839-10-[Ni3S2]	-3.28455	-3.2936
icsd-409859-01-[La2Sb]	-3.28446	-3.28604
icsd-246555-01-[Co2Nd]	-3.27967	-3.277
icsd-16504-10-[CrSi2]	-3.2788	-3.27826
icsd-73839-01-[Ni3S2]	-3.26339	-3.26802
icsd-246555-10-[Co2Nd]	-3.2601	-3.26331
icsd-639227-01-[Si2U3]	-3.24522	-3.2441
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.21001	-3.21085
icsd-30446-10-[Fe2B]	-3.17792	-3.1802
icsd-155842-01-[Co5Fe11]	-3.17615	-3.17933
icsd-188260-01-[Heusler-AlCu2Mn]	-3.15623	-3.15613
icsd-189695-10-[CuHg2Ti]	-3.15623	-3.15613
icsd-420250-10-[LiPd2Tl]	-3.15621	-3.15601
icsd-105191-10-[Al3Ti]	-3.15621	-3.15601
icsd-104506-10-[Ni3Sn]	-3.15559	-3.16602
icsd-611176-10-[Fe2P]	-3.14277	-3.14145
icsd-649037-10-[Ni3Ti]	-3.08364	-3.08352
icsd-648748-01-[Pd4Se]	-3.07449	-3.07502
icsd-107998-01-[MoNi4]	-3.07399	-3.07389
icsd-640726-01-[CuSmP2]	-3.0707	-3.07042
icsd-416747-10-[Al3Zr]	-3.07056	-3.0704
icsd-643301-10-[Au3Cd]	-3.07053	-3.07037
icsd-42773-01-[IrGe4]	-3.06408	-3.06256
icsd-69199-10-[U3Si]	-3.05308	-3.04551
icsd-635642-10-[Hg5Mn2]	-3.0402	-3.04508
icsd-5258-10-[FeSi2]	-3.0313	-3.03378
icsd-69557-01-[CdI2(hP9)]	-3.0224	-3.0227
icsd-106786-01-[Hg2Pt]	-3.01943	-3.0197
icsd-181127-01-[Auricupride-AuCu3]	-2.98665	-2.98422
icsd-648572-10-[CuInPt2]	-2.98665	-2.98421
icsd-609153-10-[AlPt3]	-2.98665	-2.98432
icsd-99787-01-[Fe3Pt]	-2.98665	-2.98419
icsd-169457-01-[ZrH2]	-2.9659	-2.96474
icsd-248490-01-[Pt2Si]	-2.96572	-2.96472
icsd-638227-01-[Fluorite-CaF2]	-2.96572	-2.9648
icsd-150584-01-[Fe13Ge3]	-2.9469	-2.96614
icsd-655706-01-[Cu2Te(HT)]	-2.89014	-2.89012
icsd-105521-01-[Al5W]	-2.88604	-2.88657
icsd-635208-01-[CoGa3]	-2.78649	-2.78421
icsd-167735-01-[Ru2B3]	-2.77868	-2.77736
icsd-58745-10-[Fe6Ge6Mg]	-2.72684	-2.71607
icsd-97006-01-[InMg2]	-2.65065	-2.65024
icsd-108762-01-[Hg4Pt]	-2.18276	-2.18261
icsd-639148-01-[NiHg4]	-2.18276	-2.18261
icsd-424636-01-[MnGa4]	-2.18276	-2.18261

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.731	7.627	7.627	7.627	90.0	90.0	90.0
DFT	27.792	7.633	7.633	7.633	90.0	90.0	90.0

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

1	2	3	4	5	6
60.6	45.8	45.8	0.0	0.0	0.0
45.8	60.6	45.8	0.0	0.0	0.0
45.8	45.8	60.6	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.7	0.0
0.0	0.0	0.0	0.0	0.0	26.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.98	5.687	4.823	5.792	90.0	90.0	115.09
DFT	25.303	5.286	5.286	6.273	90.0	90.0	120.0

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

1	2	3	4	5	6
114.8	65.3	58.7	0.0	0.0	8.1
65.3	96.5	63.7	0.0	0.0	2.8
58.7	63.7	118.3	0.0	0.0	-3.0
0.0	0.0	0.0	31.2	-11.7	0.0
0.0	0.0	0.0	-11.7	11.7	0.0
8.1	2.8	-3.0	0.0	0.0	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.251	4.092	4.092	4.172	90.0	90.0	120.0
DFT	31.086	4.146	4.146	4.176	90.0	90.0	120.0

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

1	2	3	4	5	6
69.8	56.8	58.8	0.0	0.0	0.0
56.8	69.8	58.8	0.0	0.0	0.0
58.8	58.8	115.0	0.0	0.0	0.0
0.0	0.0	0.0	34.6	0.0	0.0
0.0	0.0	0.0	0.0	34.6	0.0
0.0	0.0	0.0	0.0	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.215	6.684	6.684	4.973	90.0	90.0	90.0
DFT	22.185	6.711	6.711	4.926	90.0	90.0	90.0

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

1	2	3	4	5	6
74.3	59.4	37.4	0.0	0.0	-6.2
59.4	74.3	37.4	0.0	0.0	6.2
37.4	37.4	79.1	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
-6.2	6.2	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	30.123	4.688	4.688	10.965	90.0	90.0	90.0
DFT	30.985	4.855	4.855	10.516	90.0	90.0	90.0

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

1	2	3	4	5	6
-23677.2	23762.2	42.5	0.0	0.0	0.0
23762.2	-23677.9	42.5	0.0	0.0	0.0
42.5	42.5	71.2	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.731	3.814	3.814	3.814	90.0	90.0	90.0
DFT	27.959	3.824	3.824	3.824	90.0	90.0	90.0

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

1	2	3	4	5	6
60.6	45.8	45.8	0.0	0.0	0.0
45.8	60.6	45.8	0.0	0.0	0.0
45.8	45.8	60.6	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.7	0.0
0.0	0.0	0.0	0.0	0.0	26.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.966	4.577	4.577	4.577	90.0	90.0	90.0
DFT	23.929	4.574	4.574	4.574	90.0	90.0	90.0

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

1	2	3	4	5	6
17.4	12.0	12.0	0.0	0.0	0.0
12.0	17.4	12.0	0.0	0.0	0.0
12.0	12.0	17.4	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	0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.52	4.566	4.566	7.343	90.0	90.0	90.0
DFT	25.611	4.485	4.485	7.64	90.0	90.0	90.0

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

1	2	3	4	5	6
39.1	-0.2	14.7	0.0	0.0	0.0
-0.2	39.1	14.7	0.0	0.0	0.0
14.7	14.7	59.9	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.121	5.205	5.205	18.377	90.0	90.0	90.0
DFT	31.066	4.873	4.873	20.93	90.0	90.0	90.0

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

1	2	3	4	5	6
32.3	29.8	31.8	0.0	0.0	0.0
29.8	32.3	31.8	0.0	0.0	0.0
31.8	31.8	47.1	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	12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.425	6.104	6.104	6.104	90.0	90.0	90.0
DFT	29.057	6.149	6.149	6.149	90.0	90.0	90.0

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

1	2	3	4	5	6
34.1	55.1	55.1	0.0	0.0	0.0
55.1	34.1	55.1	0.0	0.0	0.0
55.1	55.1	34.1	0.0	0.0	0.0
0.0	0.0	0.0	-7.7	0.0	0.0
0.0	0.0	0.0	0.0	-7.7	0.0
0.0	0.0	0.0	0.0	0.0	-7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.532	8.643	8.643	4.355	90.0	90.0	90.0
DFT	29.074	8.535	8.535	3.992	90.0	90.0	90.0

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

1	2	3	4	5	6
53.0	33.0	8.8	0.0	0.0	0.0
33.0	53.0	8.8	0.0	0.0	0.0
8.8	8.8	28.6	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	5.6	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.492	6.976	6.976	4.649	90.0	90.0	120.0
DFT	23.523	6.671	6.671	4.883	90.0	90.0	120.0

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

1	2	3	4	5	6
122.9	79.3	82.7	0.0	0.0	0.0
79.3	122.9	82.7	0.0	0.0	0.0
82.7	82.7	157.6	0.0	0.0	0.0
0.0	0.0	0.0	34.9	0.0	0.0
0.0	0.0	0.0	0.0	34.9	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.427	4.118	15.425	8.906	90.0	90.0	90.0
DFT	30.588	3.923	15.577	9.009	90.0	90.0	90.0

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

1	2	3	4	5	6
90.1	50.6	50.6	0.0	0.0	0.0
50.6	66.7	40.2	0.0	0.0	0.0
50.6	40.2	66.7	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	22.8	0.0
0.0	0.0	0.0	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.362	4.507	4.507	8.672	90.0	90.0	90.0
DFT	31.88	4.856	4.856	8.113	90.0	90.0	90.0

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

1	2	3	4	5	6
45.4	57.5	39.4	0.0	0.0	0.0
57.5	45.4	39.4	0.0	0.0	0.0
39.4	39.4	105.8	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.152	6.953	8.61	5.664	90.0	90.0	130.66
DFT	30.899	7.277	7.277	5.39	90.0	90.0	120.0

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

1	2	3	4	5	6
50.2	20.9	28.9	0.0	0.0	-0.2
20.9	58.4	25.7	0.0	0.0	-8.6
28.9	25.7	63.7	0.0	0.0	4.4
0.0	0.0	0.0	11.9	3.5	0.0
0.0	0.0	0.0	3.5	12.6	0.0
-0.2	-8.6	4.4	0.0	0.0	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.694	6.94	8.086	11.28	90.0	90.0	126.76
DFT	31.124	7.185	7.185	11.14	90.0	90.0	120.0

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

1	2	3	4	5	6
60.0	32.0	31.5	0.0	0.0	-2.9
32.0	62.8	33.8	0.0	0.0	-0.3
31.5	33.8	68.5	0.0	0.0	-3.3
0.0	0.0	0.0	13.4	-1.3	0.0
0.0	0.0	0.0	-1.3	15.4	0.0
-2.9	-0.3	-3.3	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.634	8.108	9.195	3.896	77.77	90.0	127.62
DFT	24.483	8.9	8.9	3.212	90.0	90.0	120.0

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

1	2	3	4	5	6
73.2	49.0	45.4	-1.1	1.0	-3.7
49.0	99.7	52.2	4.5	0.7	6.3
45.4	52.2	81.9	-9.8	-4.5	8.1
-1.1	4.5	-9.8	26.9	3.5	1.2
1.0	0.7	-4.5	3.5	17.7	-1.7
-3.7	6.3	8.1	1.2	-1.7	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.738	9.027	9.027	4.017	90.0	90.0	90.0
DFT	31.618	8.036	8.036	4.896	90.0	90.0	90.0

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

1	2	3	4	5	6
57.4	11.6	30.4	0.0	0.0	7.6
11.6	57.4	30.4	0.0	0.0	-7.6
30.4	30.4	52.7	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	19.9	0.0
7.6	-7.6	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.277	5.888	5.888	9.305	90.0	90.0	120.0
DFT	23.383	5.832	5.832	9.525	90.0	90.0	120.0

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

1	2	3	4	5	6
109.7	84.9	66.6	0.0	0.0	0.0
84.9	109.7	66.6	0.0	0.0	0.0
66.6	66.6	99.6	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	0.0
0.0	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.663	5.971	5.971	8.646	90.0	90.0	120.0
DFT	29.421	6.004	6.004	8.48	90.0	90.0	120.0

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

1	2	3	4	5	6
114.8	85.5	68.9	0.0	0.0	0.0
85.5	114.8	68.9	0.0	0.0	0.0
68.9	68.9	103.6	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	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.911	7.908	7.908	7.908	90.0	90.0	90.0
DFT	29.855	7.817	7.817	7.817	90.0	90.0	90.0

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

1	2	3	4	5	6
-8.2	13.6	13.6	0.0	0.0	0.0
13.6	-8.2	13.6	0.0	0.0	0.0
13.6	13.6	-8.2	0.0	0.0	0.0
0.0	0.0	0.0	-13.0	0.0	0.0
0.0	0.0	0.0	0.0	-13.0	0.0
0.0	0.0	0.0	0.0	0.0	-13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.019	6.0	5.044	6.995	90.0	90.0	114.85
DFT	30.445	5.369	5.369	7.317	90.0	90.0	120.0

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

1	2	3	4	5	6
50.4	25.8	20.8	0.0	0.0	-13.1
25.8	60.2	23.1	0.0	0.0	7.4
20.8	23.1	43.8	0.0	0.0	-1.4
0.0	0.0	0.0	17.3	-5.0	0.0
0.0	0.0	0.0	-5.0	8.8	0.0
-13.1	7.4	-1.4	0.0	0.0	11.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.498	5.013	5.013	5.013	90.0	90.0	90.0
DFT	31.385	5.007	5.007	5.007	90.0	90.0	90.0

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

1	2	3	4	5	6
15.4	15.8	15.8	0.0	0.0	0.0
15.8	15.4	15.8	0.0	0.0	0.0
15.8	15.8	15.4	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.098	4.714	4.714	7.087	90.0	90.0	120.0
DFT	30.648	5.001	5.001	5.661	90.0	90.0	120.0

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

1	2	3	4	5	6
114.9	65.4	49.4	0.0	0.0	0.0
65.4	114.9	49.4	0.0	0.0	0.0
49.4	49.4	131.0	0.0	0.0	0.0
0.0	0.0	0.0	39.3	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	24.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.266	4.899	4.899	7.756	90.0	90.0	90.0
DFT	23.164	5.05	5.05	7.266	90.0	90.0	90.0

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

1	2	3	4	5	6
66.1	70.4	68.7	0.0	0.0	0.0
70.4	66.1	68.7	0.0	0.0	0.0
68.7	68.7	87.2	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	-7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.602	8.666	8.666	3.941	90.0	90.0	90.0
DFT	30.526	7.915	7.915	4.873	90.0	90.0	90.0

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

1	2	3	4	5	6
58.2	29.9	38.2	0.0	0.0	0.0
29.9	58.2	38.2	0.0	0.0	0.0
38.2	38.2	80.7	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.541	8.898	8.895	7.969	90.0	90.0	144.48
DFT	30.15	7.228	7.228	7.996	90.0	90.0	120.0

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

1	2	3	4	5	6
65.2	34.3	30.2	0.0	0.0	-5.7
34.3	61.4	42.1	0.0	0.0	4.3
30.2	42.1	78.8	0.0	0.0	4.3
0.0	0.0	0.0	19.5	1.4	0.0
0.0	0.0	0.0	1.4	15.6	0.0
-5.7	4.3	4.3	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.979	5.532	5.532	8.481	90.0	90.0	120.0
DFT	25.188	5.508	5.508	8.629	90.0	90.0	120.0

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

1	2	3	4	5	6
86.0	68.4	41.5	0.0	0.0	0.0
68.4	86.0	41.5	0.0	0.0	0.0
41.5	41.5	91.5	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.42	7.311	7.311	7.311	90.0	90.0	90.0
DFT	24.311	7.3	7.3	7.3	90.0	90.0	90.0

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

1	2	3	4	5	6
66.9	50.1	50.1	0.0	0.0	0.0
50.1	66.9	50.1	0.0	0.0	0.0
50.1	50.1	66.9	0.0	0.0	0.0
0.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	0.0
0.0	0.0	0.0	0.0	0.0	38.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.405	7.034	7.034	9.114	90.0	90.0	120.0
DFT	23.608	6.81	6.81	9.406	90.0	90.0	120.0

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

1	2	3	4	5	6
96.8	67.8	67.7	0.0	0.0	0.0
67.8	96.8	67.7	0.0	0.0	0.0
67.7	67.7	118.6	0.0	0.0	0.0
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.451	4.873	4.873	16.654	90.0	90.0	81.62
DFT	23.318	5.032	5.032	14.732	90.0	90.0	90.0

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

1	2	3	4	5	6
53.5	23.6	29.6	0.0	0.0	5.2
23.6	37.5	24.2	0.0	0.0	4.5
29.6	24.2	49.0	0.0	0.0	4.2
0.0	0.0	0.0	4225.1	4549.8	0.0
0.0	0.0	0.0	4549.8	4892.0	0.0
5.2	4.5	4.2	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.731	3.814	3.814	3.814	90.0	90.0	90.0
DFT	28.001	3.826	3.826	3.826	90.0	90.0	90.0

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

1	2	3	4	5	6
60.6	45.8	45.8	0.0	0.0	0.0
45.8	60.6	45.8	0.0	0.0	0.0
45.8	45.8	60.6	0.0	0.0	0.0
0.0	0.0	0.0	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.7	0.0
0.0	0.0	0.0	0.0	0.0	26.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.318	7.199	7.199	7.199	90.0	90.0	90.0
DFT	23.203	7.187	7.187	7.187	90.0	90.0	90.0

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

1	2	3	4	5	6
73.9	80.8	80.8	0.0	0.0	0.0
80.8	73.9	80.8	0.0	0.0	0.0
80.8	80.8	73.9	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	-4.2