pair-49 (Ca-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	Ca
0.4	-0.1369	icsd-73839-01-[Ni3S2]
0.6	-0.1444	icsd-659829-01-[Al2Li3]
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]	-3.31519	-3.3566
icsd-107998-10-[MoNi4]	-3.16465	-3.16657
icsd-150584-10-[Fe13Ge3]	-3.1474	-3.13546
icsd-104506-01-[Ni3Sn]	-3.12121	-3.1216
icsd-260285-01-[UCl3]	-3.1209	-3.1213
icsd-97006-10-[InMg2]	-3.11892	-3.1189
icsd-105521-10-[Al5W]	-3.11606	-3.11617
icsd-625334-01-[Laves(2H)-MgZn2]	-3.07788	-3.08157
icsd-246555-10-[Co2Nd]	-3.06993	-3.06547
icsd-610464-10-[PbClF/Cu2Sb]	-3.05141	-3.04987
icsd-409859-10-[La2Sb]	-3.05137	-3.05048
icsd-649037-01-[Ni3Ti]	-3.02027	-3.04864
icsd-42773-10-[IrGe4]	-3.00538	-3.03808
icsd-188260-10-[Heusler-AlCu2Mn]	-3.00501	-3.00577
icsd-189695-01-[CuHg2Ti]	-3.00497	-3.00569
icsd-105191-01-[Al3Ti]	-3.00359	-3.00342
icsd-420250-01-[LiPd2Tl]	-3.00345	-3.00338
icsd-635642-01-[Hg5Mn2]	-2.98391	-3.01285
icsd-58607-10-[Au2Ti]	-2.97645	-2.976
icsd-652553-10-[AlCr2-MoSi2]	-2.97623	-2.97584
icsd-58471-01-[CuZr2]	-2.97622	-2.97583
icsd-30446-01-[Fe2B]	-2.9733	-2.97389
icsd-640726-10-[CuSmP2]	-2.9662	-2.97848
icsd-416747-01-[Al3Zr]	-2.96593	-2.97844
icsd-643301-01-[Au3Cd]	-2.9656	-2.9785
icsd-648748-10-[Pd4Se]	-2.96089	-2.95848
icsd-59586-01-[Pd5Th3]	-2.95862	-2.96467
icsd-155842-10-[Co5Fe11]	-2.94969	-2.919
icsd-181127-10-[Auricupride-AuCu3]	-2.94384	-2.94107
icsd-99787-10-[Fe3Pt]	-2.94383	-2.94108
icsd-648572-01-[CuInPt2]	-2.94372	-2.94101
icsd-69199-01-[U3Si]	-2.94298	-2.94065
icsd-609153-01-[AlPt3]	-2.94246	-2.94036
icsd-185626-10-[Al3Ni2]	-2.94243	-2.94894
icsd-611176-01-[Fe2P]	-2.92739	-2.9152
icsd-105726-01-[Pd5Ti3]	-2.92029	-2.91885
icsd-69557-10-[CdI2(hP9)]	-2.904	-2.90376
icsd-169457-10-[ZrH2]	-2.90395	-2.91164
icsd-103995-01-[Ga3Ti2]	-2.89576	-2.89652
icsd-106786-10-[Hg2Pt]	-2.89114	-2.88854
icsd-629380-10-[Al3Os2]	-2.88633	-2.88632
icsd-167735-10-[Ru2B3]	-2.87874	-2.87798
icsd-16504-01-[CrSi2]	-2.87194	-2.85894
icsd-105948-01-[InNi2]	-2.86946	-2.87088
icsd-16606-01-[Nb3Te4]	-2.86907	-2.8678
icsd-161133-10-[Fe2Si(HT)]	-2.86891	-2.87041
icsd-239-10-[Cu3Se2]	-2.86274	-2.86182
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.8463	-2.84609
icsd-262070-01-[AlLi(hP8)]	-2.83188	-2.8259
icsd-659829-01-[Al2Li3]	-2.81521	-2.81008
icsd-629406-10-[Cu4Ti3]	-2.80559	-2.81392
icsd-639879-10-[In5In4]	-2.80391	-2.80927
icsd-55492-01-[BaPt]	-2.78772	-2.78523
icsd-655706-10-[Cu2Te(HT)]	-2.784	-2.78242
icsd-618295-01-[MoC1-x]	-2.76632	-2.76809
icsd-650527-01-[CsCl]	-2.76083	-2.76237
icsd-106325-01-[BiIn]	-2.7608	-2.76211
icsd-59508-01-[AuCu]	-2.76078	-2.76233
icsd-108707-01-[HgMn]	-2.76066	-2.76226
icsd-633467-01-[FeSe(tP2)]	-2.76062	-2.76222
icsd-42428-01-[Fe3Pt]	-2.76061	-2.76229
icsd-5258-01-[FeSi2]	-2.76027	-2.76098
icsd-102712-01-[CoU]	-2.76014	-2.76196
icsd-635208-10-[CoGa3]	-2.72026	-2.71609
icsd-73839-10-[Ni3S2]	-2.70311	-2.69851
icsd-100654-01-[BiSe]	-2.67845	-2.68516
icsd-639227-10-[Si2U3]	-2.65434	-2.65054
icsd-635060-01-[Fersilicite-FeSi]	-2.65168	-2.65521
icsd-639227-01-[Si2U3]	-2.65046	-2.65171
icsd-639879-01-[In5In4]	-2.64539	-2.63408
icsd-16606-10-[Nb3Te4]	-2.63678	-2.63575
icsd-611457-01-[NbAs]	-2.61254	-2.60851
icsd-105636-01-[PbU]	-2.61252	-2.60852
icsd-52294-01-[GeTe(supercell)]	-2.60773	-2.60672
icsd-181788-01-[NaCl]	-2.60773	-2.60656
icsd-42472-01-[CoO]	-2.60772	-2.60654
icsd-639037-01-[HgIn]	-2.60772	-2.60669
icsd-659806-01-[GeTe(subcell)]	-2.60764	-2.60661
icsd-629380-01-[Al3Os2]	-2.59819	-2.59991
icsd-629406-01-[Cu4Ti3]	-2.59501	-2.60452
icsd-618702-01-[ScTe]	-2.59482	-2.58778
icsd-611618-01-[TiAs]	-2.5948	-2.58773
icsd-644708-01-[WC]	-2.59156	-2.59508
icsd-659856-01-[LiPt]	-2.59085	-2.59528
icsd-626692-01-[Nickeline-NiAs]	-2.5792	-2.57765
icsd-168897-01-[LaI]	-2.57894	-2.57778
icsd-185626-01-[Al3Ni2]	-2.57063	-2.56809
icsd-105726-10-[Pd5Ti3]	-2.55781	-2.55961
icsd-239-01-[Cu3Se2]	-2.55094	-2.54153
icsd-103995-10-[Ga3Ti2]	-2.54358	-2.54449
icsd-240119-01-[AlLi]	-2.51887	-2.51831
icsd-103775-01-[NaTl]	-2.51848	-2.51749
icsd-30446-10-[Fe2B]	-2.51142	-2.51162
icsd-58471-10-[CuZr2]	-2.49015	-2.49196
icsd-58607-01-[Au2Ti]	-2.49011	-2.492
icsd-652553-01-[AlCr2-MoSi2]	-2.49011	-2.49183
icsd-611176-10-[Fe2P]	-2.48113	-2.4926
icsd-248490-10-[Pt2Si]	-2.47816	-2.4792
icsd-638227-10-[Fluorite-CaF2]	-2.47815	-2.47944
icsd-610464-01-[PbClF/Cu2Sb]	-2.43305	-2.44661
icsd-409859-01-[La2Sb]	-2.43223	-2.44304
icsd-59586-10-[Pd5Th3]	-2.4291	-2.42276
icsd-638227-01-[Fluorite-CaF2]	-2.42558	-2.42484
icsd-169457-01-[ZrH2]	-2.42513	-2.42491
icsd-248490-01-[Pt2Si]	-2.42511	-2.42491
icsd-5258-10-[FeSi2]	-2.41956	-2.40466
icsd-106786-01-[Hg2Pt]	-2.41571	-2.41109
icsd-161133-01-[Fe2Si(HT)]	-2.39799	-2.39083
icsd-105948-10-[InNi2]	-2.39799	-2.39083
icsd-69557-01-[CdI2(hP9)]	-2.38965	-2.38586
icsd-635208-01-[CoGa3]	-2.33119	-2.32313
icsd-161109-01-[CoSn]	-2.32836	-2.32047
icsd-659829-10-[Al2Li3]	-2.29054	-2.29426
icsd-155842-01-[Co5Fe11]	-2.28708	-2.28812
icsd-16504-10-[CrSi2]	-2.28658	-2.28445
icsd-107998-01-[MoNi4]	-2.24817	-2.24277
icsd-42773-01-[IrGe4]	-2.24539	-2.2495
icsd-648748-01-[Pd4Se]	-2.23833	-2.23908
icsd-635642-10-[Hg5Mn2]	-2.20397	-2.21151
icsd-167735-01-[Ru2B3]	-2.20178	-2.20348
icsd-260285-10-[UCl3]	-2.18093	-2.17697
icsd-104506-10-[Ni3Sn]	-2.18037	-2.17678
icsd-649037-10-[Ni3Ti]	-2.16709	-2.1688
icsd-181127-01-[Auricupride-AuCu3]	-2.15525	-2.16721
icsd-648572-10-[CuInPt2]	-2.15525	-2.16722
icsd-69199-10-[U3Si]	-2.15523	-2.16733
icsd-99787-01-[Fe3Pt]	-2.15519	-2.16738
icsd-609153-10-[AlPt3]	-2.15504	-2.16761
icsd-643301-10-[Au3Cd]	-2.14725	-2.15176
icsd-640726-01-[CuSmP2]	-2.14685	-2.15172
icsd-416747-10-[Al3Zr]	-2.1465	-2.15204
icsd-105191-10-[Al3Ti]	-2.14079	-2.12923
icsd-420250-10-[LiPd2Tl]	-2.14051	-2.12938
icsd-189695-10-[CuHg2Ti]	-2.1264	-2.10375
icsd-188260-01-[Heusler-AlCu2Mn]	-2.12563	-2.10353
icsd-639148-10-[NiHg4]	-2.12017	-2.11904
icsd-108762-10-[Hg4Pt]	-2.12017	-2.11904
icsd-424636-10-[MnGa4]	-2.12012	-2.11901
icsd-73839-01-[Ni3S2]	-2.09261	-2.09843
icsd-97006-01-[InMg2]	-2.07759	-2.07671
icsd-108762-01-[Hg4Pt]	-2.07097	-2.07329
icsd-424636-01-[MnGa4]	-2.07097	-2.07329
icsd-639148-01-[NiHg4]	-2.07095	-2.07329
icsd-150584-01-[Fe13Ge3]	-2.06128	-2.04107
icsd-105521-01-[Al5W]	-2.00224	-2.00175
icsd-655706-01-[Cu2Te(HT)]	-1.89952	-1.88363
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.86078	-1.85711
icsd-625334-10-[Laves(2H)-MgZn2]	-1.8129	-1.80854
icsd-58745-10-[Fe6Ge6Mg]	-1.72655	-1.72652
icsd-246555-01-[Co2Nd]	-1.6894	-1.68763

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.938	7.16	7.16	7.16	90.0	90.0	90.0
DFT	22.162	7.078	7.078	7.078	90.0	90.0	90.0

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

1	2	3	4	5	6
60.2	22.6	22.6	0.0	0.0	0.0
22.6	60.2	22.6	0.0	0.0	0.0
22.6	22.6	60.2	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.681	6.273	6.273	7.135	90.0	90.0	140.63
DFT	27.702	5.27	5.27	6.912	90.0	90.0	120.0

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

1	2	3	4	5	6
36.9	18.3	18.7	0.0	0.0	13.6
18.3	58.0	22.1	0.0	0.0	-4.9
18.7	22.1	39.1	0.0	0.0	1.4
0.0	0.0	0.0	22.4	6.0	0.0
0.0	0.0	0.0	6.0	7.9	0.0
13.6	-4.9	1.4	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.358	3.821	3.821	4.011	90.0	90.0	120.0
DFT	25.399	3.926	3.926	3.806	90.0	90.0	120.0

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

1	2	3	4	5	6
39.8	33.5	44.2	0.0	0.0	0.0
33.5	39.8	44.2	0.0	0.0	0.0
44.2	44.2	74.6	0.0	0.0	0.0
0.0	0.0	0.0	27.2	0.0	0.0
0.0	0.0	0.0	0.0	27.2	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.985	9.465	9.465	3.682	90.0	90.0	90.0
DFT	33.574	9.502	9.502	3.719	90.0	90.0	90.0

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

1	2	3	4	5	6
44.6	23.5	18.0	0.0	0.0	4.6
23.5	44.6	18.0	0.0	0.0	-4.6
18.0	18.0	58.8	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
4.6	-4.6	0.0	0.0	0.0	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.881	4.267	4.267	7.417	90.0	90.0	90.0
DFT	16.204	4.141	4.141	7.562	90.0	90.0	90.0

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

1	2	3	4	5	6
53.3	62.4	49.2	0.0	0.0	0.0
62.4	53.3	49.2	0.0	0.0	0.0
49.2	49.2	62.0	0.0	0.0	0.0
0.0	0.0	0.0	-82.9	0.0	0.0
0.0	0.0	0.0	0.0	-82.9	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.938	3.58	3.58	3.58	90.0	90.0	90.0
DFT	22.247	3.543	3.543	3.543	90.0	90.0	90.0

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

1	2	3	4	5	6
60.2	22.6	22.6	0.0	0.0	0.0
22.6	60.2	22.6	0.0	0.0	0.0
22.6	22.6	60.2	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.569	4.963	4.963	4.963	90.0	90.0	90.0
DFT	30.64	4.967	4.967	4.967	90.0	90.0	90.0

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

1	2	3	4	5	6
36.5	19.6	19.6	0.0	0.0	0.0
19.6	36.5	19.6	0.0	0.0	0.0
19.6	19.6	36.5	0.0	0.0	0.0
0.0	0.0	0.0	21.6	0.0	0.0
0.0	0.0	0.0	0.0	21.6	0.0
0.0	0.0	0.0	0.0	0.0	21.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.644	4.662	4.662	7.907	90.0	90.0	90.0
DFT	28.918	4.671	4.671	7.952	90.0	90.0	90.0

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

1	2	3	4	5	6
28.6	15.7	18.7	0.0	0.0	0.0
15.7	28.6	18.7	0.0	0.0	0.0
18.7	18.7	41.7	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.229	3.731	3.731	20.953	90.0	90.0	90.0
DFT	16.248	4.121	4.121	15.31	90.0	90.0	90.0

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

1	2	3	4	5	6
64.6	54.8	55.4	0.0	0.0	0.0
54.8	64.6	55.4	0.0	0.0	0.0
55.4	55.4	63.0	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	24.9	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.529	5.731	5.731	5.731	90.0	90.0	90.0
DFT	23.201	5.704	5.704	5.704	90.0	90.0	90.0

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

1	2	3	4	5	6
48.2	31.0	31.0	0.0	0.0	0.0
31.0	48.2	31.0	0.0	0.0	0.0
31.0	31.0	48.2	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	0.0
0.0	0.0	0.0	0.0	0.0	-12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.634	7.816	7.816	4.196	90.0	90.0	90.0
DFT	26.063	7.81	7.81	4.273	90.0	90.0	90.0

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

1	2	3	4	5	6
61.7	22.9	31.8	0.0	0.0	0.0
22.9	61.7	31.8	0.0	0.0	0.0
31.8	31.8	54.6	0.0	0.0	0.0
0.0	0.0	0.0	31.3	0.0	0.0
0.0	0.0	0.0	0.0	31.3	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.842	8.756	8.756	4.078	90.0	90.0	120.0
DFT	30.477	7.069	7.069	5.634	90.0	90.0	120.0

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

1	2	3	4	5	6
19.6	16.3	17.1	0.0	0.0	0.0
16.3	19.6	17.1	0.0	0.0	0.0
17.1	17.1	41.7	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	18.2	0.0
0.0	0.0	0.0	0.0	0.0	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.021	4.249	14.129	6.303	90.0	90.0	90.0
DFT	20.801	3.964	14.022	6.735	90.0	90.0	90.0

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

1	2	3	4	5	6
50.8	13.5	39.5	0.0	0.0	0.0
13.5	60.1	27.0	0.0	0.0	0.0
39.5	27.0	60.8	0.0	0.0	0.0
0.0	0.0	0.0	3.5	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	-9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.161	4.159	4.159	6.646	90.0	90.0	90.0
DFT	19.297	4.081	4.081	6.953	90.0	90.0	90.0

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

1	2	3	4	5	6
79.1	21.3	46.0	0.0	0.0	0.0
21.3	79.1	46.0	0.0	0.0	0.0
46.0	46.0	81.7	0.0	0.0	0.0
0.0	0.0	0.0	32.0	0.0	0.0
0.0	0.0	0.0	0.0	32.0	0.0
0.0	0.0	0.0	0.0	0.0	24.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.772	6.278	6.278	4.165	90.0	90.0	120.0
DFT	17.397	6.171	6.171	4.22	90.0	90.0	120.0

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

1	2	3	4	5	6
77.2	63.3	56.5	0.0	0.0	0.0
63.3	77.2	56.5	0.0	0.0	0.0
56.5	56.5	128.5	0.0	0.0	0.0
0.0	0.0	0.0	32.7	0.0	0.0
0.0	0.0	0.0	0.0	32.7	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.303	6.15	6.15	8.451	90.0	90.0	120.0
DFT	16.792	6.102	6.102	8.333	90.0	90.0	120.0

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

1	2	3	4	5	6
87.0	62.9	71.9	0.0	0.0	0.0
62.9	87.0	71.9	0.0	0.0	0.0
71.9	71.9	112.2	0.0	0.0	0.0
0.0	0.0	0.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	31.5	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.063	8.265	8.265	4.27	90.0	90.0	120.0
DFT	28.175	8.059	8.059	4.508	90.0	90.0	120.0

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

1	2	3	4	5	6
37.7	16.7	20.6	0.0	0.0	0.0
16.7	37.7	20.6	0.0	0.0	0.0
20.6	20.6	34.3	0.0	0.0	0.0
0.0	0.0	0.0	24.0	0.0	0.0
0.0	0.0	0.0	0.0	24.0	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.524	6.033	6.033	4.54	90.0	90.0	90.0
DFT	15.7	5.898	5.898	4.513	90.0	90.0	90.0

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

1	2	3	4	5	6
85.8	36.4	28.0	0.0	0.0	0.0
36.4	85.8	28.0	0.0	0.0	0.0
28.0	28.0	94.4	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.943	7.156	10.652	7.91	90.0	90.0	141.99
DFT	40.366	6.961	6.961	11.544	90.0	90.0	120.0

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

1	2	3	4	5	6
43.7	12.2	18.0	0.0	0.0	-3.0
12.2	55.3	20.5	0.0	0.0	-0.9
18.0	20.5	40.6	0.0	0.0	-6.7
0.0	0.0	0.0	13.4	3.0	0.0
0.0	0.0	0.0	3.0	0.6	0.0
-3.0	-0.9	-6.7	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.711	5.471	5.471	6.843	90.0	90.0	120.0
DFT	18.578	5.132	5.132	7.332	90.0	90.0	120.0

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

1	2	3	4	5	6
40.4	21.3	37.5	0.0	0.0	0.0
21.3	40.4	37.5	0.0	0.0	0.0
37.5	37.5	77.1	0.0	0.0	0.0
0.0	0.0	0.0	-31.9	0.0	0.0
0.0	0.0	0.0	0.0	-31.9	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.581	6.426	6.426	6.426	90.0	90.0	90.0
DFT	16.298	6.389	6.389	6.389	90.0	90.0	90.0

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

1	2	3	4	5	6
34.9	35.3	35.3	0.0	0.0	0.0
35.3	34.9	35.3	0.0	0.0	0.0
35.3	35.3	34.9	0.0	0.0	0.0
0.0	0.0	0.0	-40.5	0.0	0.0
0.0	0.0	0.0	0.0	-40.5	0.0
0.0	0.0	0.0	0.0	0.0	-40.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.563	5.457	4.109	5.362	90.0	90.0	112.12
DFT	18.658	4.786	4.786	5.644	90.0	90.0	120.0

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

1	2	3	4	5	6
115.0	58.9	52.6	0.0	0.0	-2.0
58.9	121.6	72.5	0.0	0.0	-1.2
52.6	72.5	115.4	0.0	0.0	-9.7
0.0	0.0	0.0	45.4	-9.7	0.0
0.0	0.0	0.0	-9.7	25.4	0.0
-2.0	-1.2	-9.7	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.096	4.089	4.089	4.089	90.0	90.0	90.0
DFT	16.516	4.043	4.043	4.043	90.0	90.0	90.0

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

1	2	3	4	5	6
97.5	67.6	67.6	0.0	0.0	0.0
67.6	97.5	67.6	0.0	0.0	0.0
67.6	67.6	97.5	0.0	0.0	0.0
0.0	0.0	0.0	28.5	0.0	0.0
0.0	0.0	0.0	0.0	28.5	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.45	3.784	3.784	8.211	90.0	90.0	120.0
DFT	25.395	3.884	3.884	7.777	90.0	90.0	120.0

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

1	2	3	4	5	6
33.2	30.9	35.0	0.0	0.0	0.0
30.9	33.2	35.0	0.0	0.0	0.0
35.0	35.0	65.3	0.0	0.0	0.0
0.0	0.0	0.0	25.5	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.545	4.915	4.915	10.117	90.0	90.0	90.0
DFT	31.218	4.857	4.857	10.587	90.0	90.0	90.0

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

1	2	3	4	5	6
4.6	51.6	17.6	0.0	0.0	0.0
51.6	4.6	17.6	0.0	0.0	0.0
17.6	17.6	25.8	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.007	7.813	7.813	3.933	90.0	90.0	90.0
DFT	22.489	7.872	7.872	3.629	90.0	90.0	90.0

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

1	2	3	4	5	6
49.4	46.7	36.6	0.0	0.0	0.0
46.7	49.4	36.6	0.0	0.0	0.0
36.6	36.6	53.2	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.572	5.327	5.327	8.581	90.0	90.0	120.0
DFT	17.389	5.294	5.294	8.597	90.0	90.0	120.0

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

1	2	3	4	5	6
91.6	36.6	30.8	0.0	0.0	0.0
36.6	91.6	30.8	0.0	0.0	0.0
30.8	30.8	102.9	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	27.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.065	7.223	7.223	9.867	70.61	109.39	147.2
DFT	27.953	5.844	5.844	8.506	90.0	90.0	120.0

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

1	2	3	4	5	6
55.3	23.0	19.0	-0.2	0.0	3.7
23.0	53.1	24.1	0.3	-0.3	-4.4
19.0	24.1	32.7	1.6	-5.3	1.9
-0.2	0.3	1.6	20.8	2.6	-0.4
0.0	-0.3	-5.3	2.6	12.7	-0.9
3.7	-4.4	1.9	-0.4	-0.9	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.751	6.924	6.924	6.924	90.0	90.0	90.0
DFT	20.438	6.89	6.89	6.89	90.0	90.0	90.0

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

1	2	3	4	5	6
37.9	38.1	38.1	0.0	0.0	0.0
38.1	37.9	38.1	0.0	0.0	0.0
38.1	38.1	37.9	0.0	0.0	0.0
0.0	0.0	0.0	-59.8	0.0	0.0
0.0	0.0	0.0	0.0	-59.8	0.0
0.0	0.0	0.0	0.0	0.0	-59.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.321	7.07	7.07	11.206	90.0	90.0	120.0
DFT	30.591	7.05	7.05	11.371	90.0	90.0	120.0

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

1	2	3	4	5	6
42.5	19.3	13.6	0.0	0.0	0.0
19.3	42.5	13.6	0.0	0.0	0.0
13.6	13.6	38.6	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	7.9	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.842	3.834	5.865	22.656	90.0	90.0	90.0
DFT	30.848	4.927	4.927	20.335	90.0	90.0	90.0

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

1	2	3	4	5	6
39.3	6.9	17.6	0.0	-33259.9	0.0
6.9	25.9	6.3	0.0	-23029.4	0.0
17.6	6.3	37.8	0.0	-10164.2	0.0
0.0	0.0	0.0	44006.0	13100.4	0.0
-33259.9	-23029.4	-10164.2	13100.4	-48.9	-0.3
0.0	0.0	0.0	0.0	-0.3	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.938	3.58	3.58	3.58	90.0	90.0	90.0
DFT	22.244	3.538	3.538	3.554	90.0	90.0	90.0

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

1	2	3	4	5	6
60.2	22.6	22.6	0.0	0.0	0.0
22.6	60.2	22.6	0.0	0.0	0.0
22.6	22.6	60.2	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.792	8.065	8.065	8.065	90.0	90.0	90.0
DFT	30.177	7.845	7.845	7.845	90.0	90.0	90.0

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

1	2	3	4	5	6
32.8	26.9	26.9	0.0	0.0	0.0
26.9	32.8	26.9	0.0	0.0	0.0
26.9	26.9	32.8	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	8.6