pair-51 (K-In-2022-10-13)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
0.5	-0.1159	icsd-262070-01-[AlLi(hP8)]
0.6667	-0.1314	icsd-610464-10-[PbClF/Cu2Sb]
1.0	0.0	In

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]	-2.2287	-2.22604
icsd-97006-10-[InMg2]	-2.14976	-2.14981
icsd-150584-10-[Fe13Ge3]	-2.0921	-2.08763
icsd-107998-10-[MoNi4]	-2.08314	-2.08356
icsd-105521-10-[Al5W]	-2.06859	-2.06888
icsd-104506-01-[Ni3Sn]	-2.02958	-2.02943
icsd-260285-01-[UCl3]	-2.02955	-2.02943
icsd-167735-10-[Ru2B3]	-2.02848	-2.02945
icsd-42773-10-[IrGe4]	-2.0277	-2.0431
icsd-105191-01-[Al3Ti]	-1.98349	-1.98325
icsd-420250-01-[LiPd2Tl]	-1.98349	-1.98325
icsd-189695-01-[CuHg2Ti]	-1.98349	-1.98301
icsd-188260-10-[Heusler-AlCu2Mn]	-1.98349	-1.98301
icsd-649037-01-[Ni3Ti]	-1.9763	-1.97017
icsd-625334-01-[Laves(2H)-MgZn2]	-1.97391	-1.9744
icsd-648748-10-[Pd4Se]	-1.97039	-1.97068
icsd-610464-10-[PbClF/Cu2Sb]	-1.96505	-1.96387
icsd-643301-01-[Au3Cd]	-1.96332	-1.96603
icsd-640726-10-[CuSmP2]	-1.96331	-1.96603
icsd-416747-01-[Al3Zr]	-1.9633	-1.96603
icsd-409859-10-[La2Sb]	-1.96149	-1.96269
icsd-246555-10-[Co2Nd]	-1.95202	-1.95281
icsd-648572-01-[CuInPt2]	-1.95106	-1.95133
icsd-99787-10-[Fe3Pt]	-1.95106	-1.95133
icsd-181127-10-[Auricupride-AuCu3]	-1.95106	-1.95133
icsd-69199-01-[U3Si]	-1.95106	-1.95134
icsd-609153-01-[AlPt3]	-1.95092	-1.95136
icsd-155842-10-[Co5Fe11]	-1.911	-1.90685
icsd-58607-10-[Au2Ti]	-1.90591	-1.90511
icsd-652553-10-[AlCr2-MoSi2]	-1.9057	-1.90511
icsd-58471-01-[CuZr2]	-1.90514	-1.90507
icsd-611176-01-[Fe2P]	-1.89292	-1.88646
icsd-655706-10-[Cu2Te(HT)]	-1.85385	-1.85404
icsd-169457-10-[ZrH2]	-1.84594	-1.84592
icsd-59586-01-[Pd5Th3]	-1.84566	-1.84454
icsd-635642-01-[Hg5Mn2]	-1.8258	-1.82557
icsd-105726-01-[Pd5Ti3]	-1.81187	-1.81126
icsd-659829-01-[Al2Li3]	-1.81108	-1.80945
icsd-103995-01-[Ga3Ti2]	-1.79907	-1.79949
icsd-16504-01-[CrSi2]	-1.79584	-1.79294
icsd-69557-10-[CdI2(hP9)]	-1.78415	-1.78399
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.782	-1.78137
icsd-105948-01-[InNi2]	-1.77039	-1.77182
icsd-161133-10-[Fe2Si(HT)]	-1.77039	-1.77182
icsd-639879-10-[In5In4]	-1.76421	-1.76458
icsd-239-10-[Cu3Se2]	-1.76013	-1.75992
icsd-5258-01-[FeSi2]	-1.76004	-1.76008
icsd-629406-10-[Cu4Ti3]	-1.75671	-1.7532
icsd-629380-10-[Al3Os2]	-1.75479	-1.75505
icsd-16606-01-[Nb3Te4]	-1.72864	-1.712
icsd-262070-01-[AlLi(hP8)]	-1.70903	-1.70957
icsd-635208-10-[CoGa3]	-1.68554	-1.68387
icsd-103775-01-[NaTl]	-1.6619	-1.66184
icsd-240119-01-[AlLi]	-1.6619	-1.66179
icsd-611457-01-[NbAs]	-1.66177	-1.66183
icsd-105636-01-[PbU]	-1.66177	-1.66183
icsd-73839-10-[Ni3S2]	-1.64722	-1.64631
icsd-30446-01-[Fe2B]	-1.63752	-1.63764
icsd-55492-01-[BaPt]	-1.61714	-1.61739
icsd-639227-10-[Si2U3]	-1.61596	-1.61361
icsd-639879-01-[In5In4]	-1.61266	-1.61363
icsd-102712-01-[CoU]	-1.58698	-1.58459
icsd-618295-01-[MoC1-x]	-1.57996	-1.58157
icsd-108707-01-[HgMn]	-1.53	-1.5302
icsd-59508-01-[AuCu]	-1.53	-1.5302
icsd-633467-01-[FeSe(tP2)]	-1.52999	-1.5302
icsd-42428-01-[Fe3Pt]	-1.52999	-1.53125
icsd-106325-01-[BiIn]	-1.52989	-1.5306
icsd-650527-01-[CsCl]	-1.51285	-1.51207
icsd-100654-01-[BiSe]	-1.50171	-1.50052
icsd-629406-01-[Cu4Ti3]	-1.4971	-1.50114
icsd-16606-10-[Nb3Te4]	-1.49709	-1.49435
icsd-635060-01-[Fersilicite-FeSi]	-1.49667	-1.49699
icsd-639037-01-[HgIn]	-1.49318	-1.49299
icsd-659806-01-[GeTe(subcell)]	-1.49318	-1.49299
icsd-52294-01-[GeTe(supercell)]	-1.49317	-1.49299
icsd-611618-01-[TiAs]	-1.49189	-1.49262
icsd-618702-01-[ScTe]	-1.49188	-1.49262
icsd-644708-01-[WC]	-1.49147	-1.49148
icsd-659856-01-[LiPt]	-1.49147	-1.49148
icsd-626692-01-[Nickeline-NiAs]	-1.49142	-1.49206
icsd-168897-01-[LaI]	-1.49142	-1.49206
icsd-424636-10-[MnGa4]	-1.48985	-1.49048
icsd-639148-10-[NiHg4]	-1.4897	-1.49053
icsd-108762-10-[Hg4Pt]	-1.4897	-1.49053
icsd-659829-10-[Al2Li3]	-1.46279	-1.45581
icsd-106786-10-[Hg2Pt]	-1.45823	-1.45732
icsd-185626-10-[Al3Ni2]	-1.44974	-1.44911
icsd-638227-10-[Fluorite-CaF2]	-1.43629	-1.43386
icsd-248490-10-[Pt2Si]	-1.43625	-1.43418
icsd-639227-01-[Si2U3]	-1.43572	-1.43539
icsd-103995-10-[Ga3Ti2]	-1.42998	-1.43067
icsd-185626-01-[Al3Ni2]	-1.42097	-1.42809
icsd-239-01-[Cu3Se2]	-1.41937	-1.41886
icsd-629380-01-[Al3Os2]	-1.40472	-1.40386
icsd-30446-10-[Fe2B]	-1.38616	-1.38776
icsd-105726-10-[Pd5Ti3]	-1.37312	-1.36853
icsd-59586-10-[Pd5Th3]	-1.37308	-1.37191
icsd-42472-01-[CoO]	-1.33116	-1.33092
icsd-181788-01-[NaCl]	-1.33104	-1.33091
icsd-652553-01-[AlCr2-MoSi2]	-1.31242	-1.3118
icsd-58471-10-[CuZr2]	-1.31232	-1.31184
icsd-58607-01-[Au2Ti]	-1.31228	-1.31185
icsd-611176-10-[Fe2P]	-1.29508	-1.30614
icsd-106786-01-[Hg2Pt]	-1.29461	-1.29655
icsd-5258-10-[FeSi2]	-1.29075	-1.29282
icsd-16504-10-[CrSi2]	-1.29069	-1.28948
icsd-161133-01-[Fe2Si(HT)]	-1.28182	-1.28424
icsd-105948-10-[InNi2]	-1.28181	-1.28424
icsd-73839-01-[Ni3S2]	-1.27856	-1.29678
icsd-409859-01-[La2Sb]	-1.26691	-1.26928
icsd-155842-01-[Co5Fe11]	-1.26141	-1.25885
icsd-610464-01-[PbClF/Cu2Sb]	-1.25661	-1.25602
icsd-635208-01-[CoGa3]	-1.25615	-1.25185
icsd-69557-01-[CdI2(hP9)]	-1.24008	-1.24045
icsd-655706-01-[Cu2Te(HT)]	-1.2312	-1.22973
icsd-635642-10-[Hg5Mn2]	-1.22857	-1.24189
icsd-161109-01-[CoSn]	-1.22707	-1.22907
icsd-638227-01-[Fluorite-CaF2]	-1.21801	-1.21676
icsd-248490-01-[Pt2Si]	-1.218	-1.21676
icsd-169457-01-[ZrH2]	-1.21799	-1.21673
icsd-104506-10-[Ni3Sn]	-1.19263	-1.19292
icsd-260285-10-[UCl3]	-1.1925	-1.19291
icsd-649037-10-[Ni3Ti]	-1.18765	-1.18442
icsd-643301-10-[Au3Cd]	-1.18671	-1.1821
icsd-416747-10-[Al3Zr]	-1.18668	-1.18209
icsd-640726-01-[CuSmP2]	-1.18668	-1.18209
icsd-188260-01-[Heusler-AlCu2Mn]	-1.18622	-1.17856
icsd-189695-10-[CuHg2Ti]	-1.18622	-1.17856
icsd-420250-10-[LiPd2Tl]	-1.18578	-1.18713
icsd-105191-10-[Al3Ti]	-1.18578	-1.18713
icsd-181127-01-[Auricupride-AuCu3]	-1.17883	-1.17934
icsd-648572-10-[CuInPt2]	-1.17883	-1.17934
icsd-609153-10-[AlPt3]	-1.17883	-1.17931
icsd-99787-01-[Fe3Pt]	-1.17882	-1.17933
icsd-69199-10-[U3Si]	-1.17865	-1.17913
icsd-625334-10-[Laves(2H)-MgZn2]	-1.17173	-1.17174
icsd-648748-01-[Pd4Se]	-1.14343	-1.14327
icsd-107998-01-[MoNi4]	-1.11897	-1.11861
icsd-42773-01-[IrGe4]	-1.11563	-1.12724
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.10341	-1.10433
icsd-424636-01-[MnGa4]	-1.09954	-1.09857
icsd-108762-01-[Hg4Pt]	-1.09954	-1.09857
icsd-639148-01-[NiHg4]	-1.09954	-1.09857
icsd-246555-01-[Co2Nd]	-1.08706	-1.08578
icsd-167735-01-[Ru2B3]	-1.08644	-1.08762
icsd-150584-01-[Fe13Ge3]	-1.07915	-1.08871
icsd-105521-01-[Al5W]	-1.05319	-1.05396
icsd-97006-01-[InMg2]	-1.00958	-1.01189
icsd-58745-10-[Fe6Ge6Mg]	-0.86338	-0.85587

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.323	8.641	8.641	8.641	90.0	90.0	90.0
DFT	37.798	8.457	8.457	8.457	90.0	90.0	90.0

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

1	2	3	4	5	6
-1.5	10.2	10.2	0.0	0.0	0.0
10.2	-1.4	10.2	0.0	0.0	0.0
10.2	10.2	-1.4	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.779	6.329	6.329	7.745	90.0	90.0	120.0
DFT	47.141	6.457	6.457	7.834	90.0	90.0	120.0

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

1	2	3	4	5	6
23.9	12.1	8.3	0.0	0.0	0.0
12.1	23.9	8.3	0.0	0.0	0.0
8.3	8.3	21.7	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.763	3.427	3.427	5.498	90.0	90.0	107.65
DFT	38.112	3.785	3.785	6.143	90.0	90.0	120.0

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

1	2	3	4	5	6
106.4	23.2	18.5	0.0	0.0	-14.2
23.2	89.7	29.2	0.0	0.0	-11.9
18.5	29.2	140.5	0.0	0.0	16.7
0.0	0.0	0.0	47.8	11.4	0.0
0.0	0.0	0.0	11.4	40.6	0.0
-14.2	-11.9	16.7	0.0	0.0	40.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	62.946	9.292	9.292	7.29	90.0	90.0	90.0
DFT	52.864	9.354	9.354	6.042	90.0	90.0	90.0

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

1	2	3	4	5	6
8.6	4.3	2.4	0.0	0.0	-3.0
4.3	8.6	2.4	0.0	0.0	3.0
2.4	2.4	7.9	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
-3.0	3.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.279	6.028	6.028	6.886	90.0	90.0	90.0
DFT	30.214	5.556	5.556	7.831	90.0	90.0	90.0

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

1	2	3	4	5	6
39.0	8.6	23.5	0.0	0.0	0.0
8.6	39.0	23.5	0.0	0.0	0.0
23.5	23.5	53.2	0.0	0.0	0.0
0.0	0.0	0.0	7.0	0.0	0.0
0.0	0.0	0.0	0.0	7.0	0.0
0.0	0.0	0.0	0.0	0.0	-2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.164	4.35	4.35	4.35	90.0	90.0	90.0
DFT	38.821	4.266	4.266	4.266	90.0	90.0	90.0

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

1	2	3	4	5	6
16.2	19.0	19.0	0.0	0.0	0.0
19.0	16.2	19.0	0.0	0.0	0.0
19.0	19.0	16.2	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.571	5.831	5.831	5.831	90.0	90.0	90.0
DFT	50.399	5.864	5.864	5.864	90.0	90.0	90.0

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

1	2	3	4	5	6
10.0	5.5	5.5	0.0	0.0	0.0
5.5	10.0	5.5	0.0	0.0	0.0
5.5	5.5	10.0	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	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.652	5.379	5.379	9.676	90.0	90.0	90.0
DFT	50.344	5.435	5.435	10.224	90.0	90.0	90.0

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

1	2	3	4	5	6
12.6	3.7	1.9	0.0	0.0	0.0
3.7	12.6	1.9	0.0	0.0	0.0
1.9	1.9	8.9	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.839	4.903	4.903	21.19	90.0	90.0	90.0
DFT	30.91	5.076	5.076	19.194	90.0	90.0	90.0

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

1	2	3	4	5	6
33.1	23.5	15.7	0.0	0.0	0.0
23.5	33.1	15.7	0.0	0.0	0.0
15.7	15.7	20.1	0.0	0.0	0.0
0.0	0.0	0.0	12.4	0.0	0.0
0.0	0.0	0.0	0.0	12.4	0.0
0.0	0.0	0.0	0.0	0.0	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.224	6.853	6.853	6.853	90.0	90.0	90.0
DFT	40.126	6.847	6.847	6.847	90.0	90.0	90.0

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

1	2	3	4	5	6
15.1	13.1	7.7	-0.7	-1.7	-0.8
13.1	-4.5	6.6	0.6	4.7	5.6
7.7	6.6	13.4	-1.4	-0.3	-0.2
-0.7	0.6	-1.4	-204653.6	0.0	0.0
-1.7	4.7	-0.3	0.0	-204653.6	0.0
-0.8	5.6	-0.2	0.0	0.0	-204653.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.543	9.257	9.257	5.665	90.0	90.0	90.0
DFT	46.663	9.946	9.946	4.717	90.0	90.0	90.0

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

1	2	3	4	5	6
5.1	3.1	1.6	0.0	0.0	0.0
3.1	5.1	1.6	0.0	0.0	0.0
1.6	1.6	12.0	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	0.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.595	8.151	8.151	6.618	90.0	90.0	120.0
DFT	50.722	8.36	8.36	6.705	90.0	90.0	120.0

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

1	2	3	4	5	6
20.7	13.0	7.8	0.0	0.0	0.0
13.0	20.7	7.8	0.0	0.0	0.0
7.8	7.8	13.6	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.445	3.412	17.275	9.602	90.0	90.0	90.0
DFT	35.29	3.583	18.52	9.573	90.0	90.0	90.0

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

1	2	3	4	5	6
41.4	1.9	13.3	0.0	0.0	0.0
1.9	38.4	11.6	0.0	0.0	0.0
13.3	11.6	58.4	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	-49855.2	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.72	5.225	5.225	8.509	90.0	90.0	90.0
DFT	35.495	4.888	4.888	8.913	90.0	90.0	90.0

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

1	2	3	4	5	6
24.6	-1.1	4.4	0.0	0.0	0.0
-1.1	24.6	4.4	0.0	0.0	0.0
4.4	4.4	23.8	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.467	7.938	7.938	5.199	90.0	90.0	120.0
DFT	34.986	7.903	7.903	5.174	90.0	90.0	120.0

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

1	2	3	4	5	6
20.6	17.7	18.6	0.0	0.0	0.0
17.7	20.6	18.6	0.0	0.0	0.0
18.6	18.6	46.9	0.0	0.0	0.0
0.0	0.0	0.0	8.3	0.0	0.0
0.0	0.0	0.0	0.0	8.3	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.962	7.227	7.227	11.306	90.0	90.0	120.0
DFT	31.275	7.207	7.207	11.125	90.0	90.0	120.0

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

1	2	3	4	5	6
25.4	17.0	20.1	0.0	0.0	0.0
17.0	25.4	20.1	0.0	0.0	0.0
20.1	20.1	49.4	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.767	10.931	10.931	4.241	90.0	90.0	120.0
DFT	44.936	11.088	11.088	3.798	90.0	90.0	120.0

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

1	2	3	4	5	6
10.5	4.0	2.8	0.0	0.0	0.0
4.0	10.5	2.8	0.0	0.0	0.0
2.8	2.8	10.1	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	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.893	7.464	7.464	5.725	90.0	90.0	90.0
DFT	31.496	7.295	7.295	5.919	90.0	90.0	90.0

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

1	2	3	4	5	6
38.0	21.4	22.1	0.0	0.0	0.0
21.4	38.0	22.1	0.0	0.0	0.0
22.1	22.1	40.7	0.0	0.0	0.0
0.0	0.0	0.0	-2.6	0.0	0.0
0.0	0.0	0.0	0.0	-2.6	0.0
0.0	0.0	0.0	0.0	0.0	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	61.717	10.215	10.215	8.195	90.0	90.0	120.0
DFT	49.41	8.411	8.411	9.679	90.0	90.0	120.0

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

1	2	3	4	5	6
7.2	5.6	6.7	0.0	0.0	0.0
5.6	7.2	6.7	0.0	0.0	0.0
6.7	6.7	15.7	0.0	0.0	0.0
0.0	0.0	0.0	3.6	0.0	0.0
0.0	0.0	0.0	0.0	3.6	0.0
0.0	0.0	0.0	0.0	0.0	0.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.815	7.537	4.874	9.936	104.2	77.75	108.87
DFT	34.361	6.231	6.231	9.198	90.0	90.0	120.0

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

1	2	3	4	5	6
21.2	10.5	5.5	1.0	0.3	-4.8
10.5	23.1	10.8	-1.0	0.0	4.2
5.5	10.8	15.5	0.1	0.4	-2.0
1.0	-1.0	0.1	10.3	-1.8	-1.2
0.3	0.0	0.4	-1.8	5.7	1.3
-4.8	4.2	-2.0	-1.2	1.3	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.24	7.851	7.851	7.851	90.0	90.0	90.0
DFT	30.238	7.85	7.85	7.85	90.0	90.0	90.0

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

1	2	3	4	5	6
34.2	39.0	39.0	0.0	0.0	0.0
39.0	34.2	39.0	0.0	0.0	0.0
39.0	39.0	34.2	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.043	7.102	7.102	6.314	90.0	90.0	137.23
DFT	33.244	5.765	5.765	6.93	90.0	90.0	120.0

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

1	2	3	4	5	6
35.6	18.1	13.0	0.0	0.0	-6.0
18.1	31.0	26.2	0.0	0.0	3.9
13.0	26.2	45.1	0.0	0.0	6.1
0.0	0.0	0.0	18.3	3.3	0.0
0.0	0.0	0.0	3.3	11.2	0.0
-6.0	3.9	6.1	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.177	4.996	4.996	4.996	90.0	90.0	90.0
DFT	30.787	4.975	4.975	4.975	90.0	90.0	90.0

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

1	2	3	4	5	6
13.9	11.3	11.3	0.0	0.0	0.0
11.3	13.9	11.3	0.0	0.0	0.0
11.3	11.3	13.9	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.763	3.427	3.427	10.997	90.0	90.0	107.65
DFT	38.104	3.785	3.785	12.283	90.0	90.0	120.0

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

1	2	3	4	5	6
106.4	23.2	18.5	0.0	0.0	-14.2
23.2	89.7	29.2	0.0	0.0	-11.9
18.5	29.2	140.5	0.0	0.0	16.7
0.0	0.0	0.0	47.8	11.4	0.0
0.0	0.0	0.0	11.4	40.6	0.0
-14.2	-11.9	16.7	0.0	0.0	40.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.219	5.535	5.535	10.503	90.0	90.0	90.0
DFT	49.659	5.81	5.81	11.771	90.0	90.0	90.0

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

1	2	3	4	5	6
27.6	-0.6	-0.5	0.0	0.0	0.0
-0.6	27.6	-0.5	0.0	0.0	0.0
-0.5	-0.5	20.8	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.172	10.645	10.645	3.369	90.0	90.0	90.0
DFT	38.501	10.701	10.701	3.362	90.0	90.0	90.0

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

1	2	3	4	5	6
9.1	39.9	12.8	0.0	0.0	0.0
39.9	9.1	12.8	0.0	0.0	0.0
12.8	12.8	29.7	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	-0.4	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.169	6.63	6.63	10.457	90.0	90.0	120.0
DFT	32.497	6.606	6.606	10.319	90.0	90.0	120.0

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

1	2	3	4	5	6
11.0	0.0	4.2	0.0	0.0	0.0
0.0	11.0	4.2	0.0	0.0	0.0
4.2	4.2	35.9	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.264	6.781	6.781	10.004	90.0	90.0	120.0
DFT	45.498	6.857	6.857	10.056	90.0	90.0	120.0

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

1	2	3	4	5	6
25.3	10.1	-1.2	0.0	0.0	0.0
10.1	25.3	-1.2	0.0	0.0	0.0
-1.2	-1.2	16.1	0.0	0.0	0.0
0.0	0.0	0.0	-3.2	0.0	0.0
0.0	0.0	0.0	0.0	-3.2	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.226	8.101	8.101	8.101	90.0	90.0	90.0
DFT	33.588	8.13	8.13	8.13	90.0	90.0	90.0

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

1	2	3	4	5	6
27.7	11.3	11.3	0.0	0.0	0.0
11.3	27.7	11.3	0.0	0.0	0.0
11.3	11.3	27.7	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.93	8.165	8.165	13.283	90.0	90.0	120.0
DFT	50.371	8.289	8.289	13.545	90.0	90.0	120.0

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

1	2	3	4	5	6
17.2	9.6	5.3	0.0	0.0	0.0
9.6	17.2	5.3	0.0	0.0	0.0
5.3	5.3	12.0	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.872	5.721	5.721	21.937	90.0	90.0	90.0
DFT	50.204	5.826	5.826	23.667	90.0	90.0	90.0

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

1	2	3	4	5	6
5.5	0.6	0.1	0.0	0.0	0.0
0.6	5.5	0.1	0.0	0.0	0.0
0.1	0.1	14.1	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	6.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.039	3.847	3.847	5.412	90.0	90.0	90.0
DFT	37.542	3.608	3.608	5.768	90.0	90.0	90.0

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

1	2	3	4	5	6
12.0	10.6	0.4	0.0	0.0	0.0
10.6	12.0	0.4	0.0	0.0	0.0
0.4	0.4	17.8	0.0	0.0	0.0
0.0	0.0	0.0	8.3	0.0	0.0
0.0	0.0	0.0	0.0	8.3	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.882	8.751	8.751	8.751	90.0	90.0	90.0
DFT	49.637	9.261	9.261	9.261	90.0	90.0	90.0

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

1	2	3	4	5	6
38.1	15.5	15.5	0.0	0.0	0.0
15.5	38.1	15.5	0.0	0.0	0.0
15.5	15.5	38.1	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	12.2