gtinv-272 (Ca-In-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
0.3333	-0.3487	icsd-611176-10-[Fe2P]
0.5	-0.4705	icsd-42428-01-[Fe3Pt]
0.5	-0.4705	icsd-102712-01-[CoU]
0.5	-0.4705	icsd-108707-01-[HgMn]
0.5	-0.4705	icsd-633467-01-[FeSe(tP2)]
0.5	-0.4705	icsd-59508-01-[AuCu]
0.5	-0.4705	icsd-106325-01-[BiIn]
0.5	-0.4705	icsd-650527-01-[CsCl]
0.5	-0.4705	icsd-168897-01-[LaI]
0.5	-0.4705	icsd-618702-01-[ScTe]
0.5	-0.4705	icsd-611618-01-[TiAs]
0.5	-0.4705	icsd-659806-01-[GeTe(subcell)]
0.5	-0.4705	icsd-626692-01-[Nickeline-NiAs]
0.5	-0.4705	icsd-639037-01-[HgIn]
0.75	-0.3273	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.3273	icsd-609153-01-[AlPt3]
0.75	-0.3273	icsd-69199-01-[U3Si]
0.75	-0.3273	icsd-99787-10-[Fe3Pt]
0.75	-0.3273	icsd-648572-01-[CuInPt2]
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-106325-01-[BiIn]	-2.59389	-2.59339
icsd-102712-01-[CoU]	-2.59389	-2.59386
icsd-633467-01-[FeSe(tP2)]	-2.59389	-2.59384
icsd-59508-01-[AuCu]	-2.59389	-2.59384
icsd-108707-01-[HgMn]	-2.59389	-2.59384
icsd-650527-01-[CsCl]	-2.59389	-2.59385
icsd-42428-01-[Fe3Pt]	-2.59388	-2.59384
icsd-181127-10-[Auricupride-AuCu3]	-2.55482	-2.5541
icsd-648572-01-[CuInPt2]	-2.55482	-2.5541
icsd-99787-10-[Fe3Pt]	-2.55482	-2.5541
icsd-609153-01-[AlPt3]	-2.55482	-2.55457
icsd-69199-01-[U3Si]	-2.55482	-2.55481
icsd-649037-01-[Ni3Ti]	-2.55052	-2.55066
icsd-260285-01-[UCl3]	-2.54111	-2.54123
icsd-104506-01-[Ni3Sn]	-2.54107	-2.54157
icsd-618295-01-[MoC1-x]	-2.54006	-2.53999
icsd-610464-10-[PbClF/Cu2Sb]	-2.53969	-2.53962
icsd-246555-10-[Co2Nd]	-2.53777	-2.5381
icsd-103995-01-[Ga3Ti2]	-2.53675	-2.53678
icsd-625334-01-[Laves(2H)-MgZn2]	-2.53592	-2.53556
icsd-643301-01-[Au3Cd]	-2.53061	-2.531
icsd-416747-01-[Al3Zr]	-2.53061	-2.531
icsd-640726-10-[CuSmP2]	-2.53061	-2.531
icsd-155842-10-[Co5Fe11]	-2.53046	-2.53051
icsd-409859-10-[La2Sb]	-2.51998	-2.51962
icsd-639879-10-[In5In4]	-2.51853	-2.51793
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.51718	-2.51708
icsd-420250-01-[LiPd2Tl]	-2.51556	-2.51552
icsd-105191-01-[Al3Ti]	-2.51556	-2.51552
icsd-59586-01-[Pd5Th3]	-2.51528	-2.51504
icsd-105726-01-[Pd5Ti3]	-2.51277	-2.51227
icsd-629380-10-[Al3Os2]	-2.51156	-2.51232
icsd-639879-01-[In5In4]	-2.50112	-2.50112
icsd-161133-10-[Fe2Si(HT)]	-2.49596	-2.49569
icsd-105948-01-[InNi2]	-2.49596	-2.49569
icsd-652553-10-[AlCr2-MoSi2]	-2.49401	-2.49407
icsd-58607-10-[Au2Ti]	-2.49401	-2.49407
icsd-58471-01-[CuZr2]	-2.49397	-2.49401
icsd-16606-01-[Nb3Te4]	-2.48725	-2.48736
icsd-107998-10-[MoNi4]	-2.47037	-2.47056
icsd-16504-01-[CrSi2]	-2.46696	-2.46669
icsd-629380-01-[Al3Os2]	-2.46607	-2.4663
icsd-639227-01-[Si2U3]	-2.46406	-2.46413
icsd-659829-01-[Al2Li3]	-2.45761	-2.45793
icsd-635642-01-[Hg5Mn2]	-2.45723	-2.45725
icsd-188260-10-[Heusler-AlCu2Mn]	-2.45271	-2.45214
icsd-189695-01-[CuHg2Ti]	-2.45271	-2.45214
icsd-611176-01-[Fe2P]	-2.44971	-2.4495
icsd-103995-10-[Ga3Ti2]	-2.44888	-2.44903
icsd-611457-01-[NbAs]	-2.44451	-2.44461
icsd-105636-01-[PbU]	-2.44451	-2.44462
icsd-239-10-[Cu3Se2]	-2.44253	-2.44237
icsd-105726-10-[Pd5Ti3]	-2.43383	-2.43375
icsd-150584-10-[Fe13Ge3]	-2.43342	-2.43358
icsd-105521-10-[Al5W]	-2.43108	-2.43135
icsd-59586-10-[Pd5Th3]	-2.42693	-2.4271
icsd-42773-10-[IrGe4]	-2.42119	-2.42287
icsd-635060-01-[Fersilicite-FeSi]	-2.42027	-2.4202
icsd-629406-10-[Cu4Ti3]	-2.41822	-2.41881
icsd-55492-01-[BaPt]	-2.40874	-2.40908
icsd-659806-01-[GeTe(subcell)]	-2.4024	-2.40241
icsd-639037-01-[HgIn]	-2.4024	-2.40241
icsd-52294-01-[GeTe(supercell)]	-2.4024	-2.40241
icsd-611176-10-[Fe2P]	-2.40201	-2.4029
icsd-185626-01-[Al3Ni2]	-2.40045	-2.40124
icsd-16606-10-[Nb3Te4]	-2.40022	-2.40041
icsd-161133-01-[Fe2Si(HT)]	-2.39873	-2.39841
icsd-105948-10-[InNi2]	-2.39873	-2.39841
icsd-611618-01-[TiAs]	-2.39211	-2.39196
icsd-618702-01-[ScTe]	-2.39211	-2.39196
icsd-659856-01-[LiPt]	-2.38522	-2.38508
icsd-644708-01-[WC]	-2.38522	-2.38508
icsd-168897-01-[LaI]	-2.38496	-2.38489
icsd-626692-01-[Nickeline-NiAs]	-2.38496	-2.38489
icsd-5258-01-[FeSi2]	-2.38394	-2.38387
icsd-69557-10-[CdI2(hP9)]	-2.38319	-2.38328
icsd-652553-01-[AlCr2-MoSi2]	-2.37971	-2.37939
icsd-58471-10-[CuZr2]	-2.37969	-2.37938
icsd-58607-01-[Au2Ti]	-2.37961	-2.37937
icsd-639227-10-[Si2U3]	-2.37714	-2.3773
icsd-30446-10-[Fe2B]	-2.37133	-2.37079
icsd-629406-01-[Cu4Ti3]	-2.3655	-2.36595
icsd-100654-01-[BiSe]	-2.36414	-2.36407
icsd-185626-10-[Al3Ni2]	-2.36087	-2.36115
icsd-648748-10-[Pd4Se]	-2.3551	-2.35499
icsd-97006-10-[InMg2]	-2.3539	-2.35324
icsd-167735-10-[Ru2B3]	-2.3531	-2.35315
icsd-239-01-[Cu3Se2]	-2.34414	-2.34414
icsd-30446-01-[Fe2B]	-2.34321	-2.34536
icsd-262070-01-[AlLi(hP8)]	-2.34274	-2.34237
icsd-610464-01-[PbClF/Cu2Sb]	-2.33057	-2.33128
icsd-58745-01-[Fe6Ge6Mg]	-2.32166	-2.32054
icsd-155842-01-[Co5Fe11]	-2.31627	-2.31788
icsd-240119-01-[AlLi]	-2.31302	-2.31312
icsd-103775-01-[NaTl]	-2.31301	-2.3131
icsd-409859-01-[La2Sb]	-2.29936	-2.29966
icsd-16504-10-[CrSi2]	-2.28826	-2.28859
icsd-106786-01-[Hg2Pt]	-2.27986	-2.28051
icsd-260285-10-[UCl3]	-2.26539	-2.26558
icsd-104506-10-[Ni3Sn]	-2.26539	-2.26557
icsd-659829-10-[Al2Li3]	-2.26258	-2.26163
icsd-5258-10-[FeSi2]	-2.25412	-2.25488
icsd-416747-10-[Al3Zr]	-2.25246	-2.25311
icsd-640726-01-[CuSmP2]	-2.25244	-2.2531
icsd-643301-10-[Au3Cd]	-2.25242	-2.25309
icsd-169457-01-[ZrH2]	-2.25078	-2.25083
icsd-638227-01-[Fluorite-CaF2]	-2.25076	-2.25081
icsd-248490-01-[Pt2Si]	-2.25076	-2.25082
icsd-73839-10-[Ni3S2]	-2.24916	-2.24837
icsd-106786-10-[Hg2Pt]	-2.24656	-2.2461
icsd-649037-10-[Ni3Ti]	-2.24348	-2.24183
icsd-69557-01-[CdI2(hP9)]	-2.23801	-2.23773
icsd-189695-10-[CuHg2Ti]	-2.23714	-2.23716
icsd-188260-01-[Heusler-AlCu2Mn]	-2.23714	-2.23716
icsd-105191-10-[Al3Ti]	-2.23714	-2.23713
icsd-420250-10-[LiPd2Tl]	-2.23714	-2.23713
icsd-648572-10-[CuInPt2]	-2.23545	-2.2353
icsd-181127-01-[Auricupride-AuCu3]	-2.23545	-2.2353
icsd-609153-10-[AlPt3]	-2.23545	-2.23537
icsd-99787-01-[Fe3Pt]	-2.23545	-2.23531
icsd-69199-10-[U3Si]	-2.23544	-2.23537
icsd-635642-10-[Hg5Mn2]	-2.22747	-2.22895
icsd-181788-01-[NaCl]	-2.22515	-2.22537
icsd-42472-01-[CoO]	-2.22515	-2.22527
icsd-655706-10-[Cu2Te(HT)]	-2.20309	-2.20314
icsd-635208-10-[CoGa3]	-2.19428	-2.1936
icsd-635208-01-[CoGa3]	-2.1857	-2.19032
icsd-169457-10-[ZrH2]	-2.17847	-2.17846
icsd-248490-10-[Pt2Si]	-2.17843	-2.17843
icsd-638227-10-[Fluorite-CaF2]	-2.17843	-2.17856
icsd-648748-01-[Pd4Se]	-2.14668	-2.14634
icsd-107998-01-[MoNi4]	-2.12996	-2.12978
icsd-161109-01-[CoSn]	-2.12873	-2.12814
icsd-150584-01-[Fe13Ge3]	-2.12553	-2.12507
icsd-42773-01-[IrGe4]	-2.1205	-2.12288
icsd-167735-01-[Ru2B3]	-2.10276	-2.10234
icsd-105521-01-[Al5W]	-2.06979	-2.06962
icsd-97006-01-[InMg2]	-2.0294	-2.02937
icsd-108762-10-[Hg4Pt]	-2.02445	-2.0244
icsd-639148-10-[NiHg4]	-2.02445	-2.0244
icsd-424636-10-[MnGa4]	-2.02445	-2.0244
icsd-655706-01-[Cu2Te(HT)]	-1.98968	-1.98967
icsd-73839-01-[Ni3S2]	-1.98353	-1.98353
icsd-639148-01-[NiHg4]	-1.9645	-1.96458
icsd-424636-01-[MnGa4]	-1.9645	-1.96458
icsd-108762-01-[Hg4Pt]	-1.9645	-1.96458
icsd-625334-10-[Laves(2H)-MgZn2]	-1.91689	-1.91685
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.87926	-1.87929
icsd-246555-01-[Co2Nd]	-1.87251	-1.87263
icsd-58745-10-[Fe6Ge6Mg]	-1.78247	-1.78571

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.847	3.864	3.864	3.864	90.0	90.0	90.0
DFT	28.851	3.864	3.864	3.864	90.0	90.0	90.0

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

1	2	3	4	5	6
57.2	27.1	27.1	0.0	0.0	0.0
27.1	57.2	27.1	0.0	0.0	0.0
27.1	27.1	57.2	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.157	5.596	5.596	7.115	90.0	90.0	120.0
DFT	32.113	5.59	5.59	7.119	90.0	90.0	120.0

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

1	2	3	4	5	6
50.2	30.3	14.6	0.0	0.0	0.0
30.3	50.2	14.6	0.0	0.0	0.0
14.6	14.6	58.2	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.828	3.78	3.78	5.143	90.0	90.0	120.0
DFT	31.62	3.765	3.765	5.151	90.0	90.0	120.0

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

1	2	3	4	5	6
27.4	23.3	24.9	0.0	0.0	0.0
23.3	27.4	24.9	0.0	0.0	0.0
24.9	24.9	75.4	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	17.6	0.0
0.0	0.0	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.94	8.989	6.866	5.801	90.0	90.0	77.37
DFT	35.374	8.042	8.042	5.47	90.0	90.0	90.0

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

1	2	3	4	5	6
39.9	19.1	3.7	0.0	0.0	1.0
19.1	30.0	15.3	0.0	0.0	9.7
3.7	15.3	36.6	0.0	0.0	-2.7
0.0	0.0	0.0	15.6	-3.4	0.0
0.0	0.0	0.0	-3.4	4.1	0.0
1.0	9.7	-2.7	0.0	0.0	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.209	4.699	4.699	9.859	90.0	90.0	90.0
DFT	27.185	4.684	4.684	9.911	90.0	90.0	90.0

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

1	2	3	4	5	6
50.1	28.6	26.7	0.0	0.0	0.0
28.6	50.1	26.7	0.0	0.0	0.0
26.7	26.7	60.5	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	30.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.847	3.864	3.864	3.864	90.0	90.0	90.0
DFT	28.871	3.865	3.865	3.865	90.0	90.0	90.0

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

1	2	3	4	5	6
57.2	27.1	27.1	0.0	0.0	0.0
27.1	57.2	27.1	0.0	0.0	0.0
27.1	27.1	57.2	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.675	5.126	5.126	5.126	90.0	90.0	90.0
DFT	33.485	5.116	5.116	5.116	90.0	90.0	90.0

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

1	2	3	4	5	6
21.6	16.7	16.7	0.0	0.0	0.0
16.7	21.6	16.7	0.0	0.0	0.0
16.7	16.7	21.6	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 (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.146	4.792	4.792	8.921	90.0	90.0	90.0
DFT	34.276	4.798	4.798	8.933	90.0	90.0	90.0

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

1	2	3	4	5	6
34.7	46.5	35.4	0.0	0.0	0.0
46.5	34.7	35.4	0.0	0.0	0.0
35.4	35.4	61.9	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	18.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.075	4.75	4.75	19.2	90.0	90.0	90.0
DFT	26.992	4.739	4.739	19.228	90.0	90.0	90.0

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

1	2	3	4	5	6
46.6	24.7	25.9	0.0	0.0	0.0
24.7	46.6	25.9	0.0	0.0	0.0
25.9	25.9	41.4	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	23.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.118	6.291	6.291	6.291	90.0	90.0	90.0
DFT	31.092	6.289	6.289	6.289	90.0	90.0	90.0

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

1	2	3	4	5	6
26.4	37.1	37.1	0.0	0.0	0.0
37.1	26.4	37.1	0.0	0.0	0.0
37.1	37.1	26.4	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	-25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.085	8.853	8.853	4.094	90.0	90.0	90.0
DFT	32.139	8.862	8.862	4.092	90.0	90.0	90.0

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

1	2	3	4	5	6
49.3	18.0	29.1	0.0	0.0	0.0
18.0	49.3	29.1	0.0	0.0	0.0
29.1	29.1	40.4	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	17.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.51	7.353	7.353	5.725	90.0	90.0	120.0
DFT	33.295	7.346	7.346	5.7	90.0	90.0	120.0

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

1	2	3	4	5	6
-26847.0	-13416.7	5509.8	0.0	0.0	0.0
-13416.7	36.8	17.9	0.0	0.0	0.0
5509.8	17.9	39.0	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.425	3.804	16.273	8.557	90.0	90.0	90.0
DFT	29.384	3.835	16.113	8.558	90.0	90.0	90.0

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

1	2	3	4	5	6
36.4	31.7	34.5	0.0	0.0	0.0
31.7	61.1	26.0	0.0	0.0	0.0
34.5	26.0	67.9	0.0	0.0	0.0
0.0	0.0	0.0	-13641.3	0.0	0.0
0.0	0.0	0.0	0.0	-11.9	0.0
0.0	0.0	0.0	0.0	0.0	-2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.283	4.772	4.772	7.715	90.0	90.0	90.0
DFT	29.238	4.741	4.741	7.805	90.0	90.0	90.0

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

1	2	3	4	5	6
47.2	21.2	36.7	0.0	0.0	0.0
21.2	47.2	36.7	0.0	0.0	0.0
36.7	36.7	62.6	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	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.846	6.797	6.797	5.368	90.0	90.0	120.0
DFT	26.757	6.797	6.797	5.35	90.0	90.0	120.0

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

1	2	3	4	5	6
49.2	31.0	32.0	0.0	0.0	0.0
31.0	49.2	32.0	0.0	0.0	0.0
32.0	32.0	63.8	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.512	6.709	6.709	10.881	90.0	90.0	120.0
DFT	26.623	6.727	6.727	10.871	90.0	90.0	120.0

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

1	2	3	4	5	6
60.5	21.4	18.0	0.0	0.0	0.0
21.4	60.5	18.0	0.0	0.0	0.0
18.0	18.0	64.5	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	19.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.027	9.135	9.135	4.113	90.0	90.0	120.0
DFT	33.348	9.188	9.188	4.105	90.0	90.0	120.0

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

1	2	3	4	5	6
66.9	28.7	23.2	0.0	0.0	0.0
28.7	66.9	23.2	0.0	0.0	0.0
23.2	23.2	40.3	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.574	7.792	7.792	4.541	90.0	90.0	90.0
DFT	27.513	7.76	7.76	4.569	90.0	90.0	90.0

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

1	2	3	4	5	6
54.2	30.5	33.3	0.0	0.0	-0.8
30.5	54.2	33.3	0.0	0.0	0.8
33.3	33.3	38.2	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
-0.8	0.8	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.411	9.086	5.686	7.927	90.0	90.0	108.23
DFT	34.653	7.399	7.399	8.771	90.0	90.0	120.0

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

1	2	3	4	5	6
56.7	18.6	31.8	0.0	0.0	10.2
18.6	53.3	28.2	0.0	0.0	-9.0
31.8	28.2	47.1	0.0	0.0	1.3
0.0	0.0	0.0	20.0	0.5	0.0
0.0	0.0	0.0	0.5	21.3	0.0
10.2	-9.0	1.3	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.312	6.151	6.151	8.886	90.0	90.0	128.31
DFT	28.998	5.84	5.84	8.836	90.0	90.0	120.0

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

1	2	3	4	5	6
54.8	29.7	9278.9	0.0	0.0	9.2
29.7	56.9	-26299.1	0.0	0.0	-4.9
9278.9	-26299.1	555.5	-13315.7	12290.3	-14443.8
0.0	0.0	-13315.7	-5555.8	62752.1	0.0
0.0	0.0	12290.3	62752.1	-49150.1	0.0
9.2	-4.9	-14443.8	0.0	0.0	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.857	7.639	7.639	7.639	90.0	90.0	90.0
DFT	27.888	7.642	7.642	7.642	90.0	90.0	90.0

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

1	2	3	4	5	6
29.1	34.3	34.3	0.0	0.0	0.0
34.3	29.1	34.3	0.0	0.0	0.0
34.3	34.3	29.1	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	15.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.838	5.419	5.419	6.567	90.0	90.0	120.0
DFT	27.792	5.413	5.413	6.572	90.0	90.0	120.0

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

1	2	3	4	5	6
50.1	33.8	-11551.5	0.0	0.0	0.0
33.8	50.1	-11551.5	0.0	0.0	0.0
-11551.5	-11551.5	45022.6	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.684	4.744	4.744	4.744	90.0	90.0	90.0
DFT	26.637	4.741	4.741	4.741	90.0	90.0	90.0

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

1	2	3	4	5	6
58.3	27.6	27.6	0.0	0.0	0.0
27.6	58.3	27.6	0.0	0.0	0.0
27.6	27.6	58.3	0.0	0.0	0.0
0.0	0.0	0.0	24.5	0.0	0.0
0.0	0.0	0.0	0.0	24.5	0.0
0.0	0.0	0.0	0.0	0.0	24.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.847	3.864	3.864	7.728	90.0	90.0	90.0
DFT	31.475	3.743	3.743	10.377	90.0	90.0	120.0

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

1	2	3	4	5	6
57.2	27.1	27.1	0.0	0.0	0.0
27.1	57.2	27.1	0.0	0.0	0.0
27.1	27.1	57.2	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.916	5.71	5.71	8.076	90.0	90.0	90.0
DFT	32.908	5.702	5.702	8.097	90.0	90.0	90.0

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

1	2	3	4	5	6
46.3	6.8	24.4	0.0	0.0	0.0
6.8	46.3	24.4	0.0	0.0	0.0
24.4	24.4	28.7	0.0	0.0	0.0
0.0	0.0	0.0	19.8	0.0	0.0
0.0	0.0	0.0	0.0	19.8	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.895	8.114	8.114	4.389	90.0	90.0	90.0
DFT	30.925	8.893	8.893	3.911	90.0	90.0	90.0

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

1	2	3	4	5	6
39.1	19.9	25.2	0.0	0.0	0.0
19.9	39.1	25.2	0.0	0.0	0.0
25.2	25.2	41.5	0.0	0.0	0.0
0.0	0.0	0.0	28.2	0.0	0.0
0.0	0.0	0.0	0.0	28.2	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.971	6.175	6.175	10.163	90.0	90.0	120.0
DFT	28.004	6.191	6.191	10.125	90.0	90.0	120.0

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

1	2	3	4	5	6
62.7	28.5	33.3	0.0	0.0	0.0
28.5	62.7	33.3	0.0	0.0	0.0
33.3	33.3	62.4	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.774	6.081	6.081	9.21	90.0	90.0	120.0
DFT	32.611	6.081	6.081	9.166	90.0	90.0	120.0

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

1	2	3	4	5	6
52.1	25.8	21.0	0.0	0.0	0.0
25.8	52.1	21.0	0.0	0.0	0.0
21.0	21.0	75.9	0.0	0.0	0.0
0.0	0.0	0.0	-13.8	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	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.262	7.852	7.852	7.852	90.0	90.0	90.0
DFT	30.086	7.837	7.837	7.837	90.0	90.0	90.0

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

1	2	3	4	5	6
9.0	36.7	36.7	0.0	0.0	0.0
36.7	9.0	36.7	0.0	0.0	0.0
36.7	36.7	9.0	0.0	0.0	0.0
0.0	0.0	0.0	-6.5	0.0	0.0
0.0	0.0	0.0	0.0	-6.5	0.0
0.0	0.0	0.0	0.0	0.0	-6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.164	7.244	7.244	11.676	90.0	90.0	120.0
DFT	33.389	7.285	7.285	11.625	90.0	90.0	120.0

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

1	2	3	4	5	6
34.1	26.4	8.5	0.0	0.0	0.0
26.4	34.1	8.5	0.0	0.0	0.0
8.5	8.5	39.8	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	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.99	5.398	5.398	18.115	90.0	90.0	90.0
DFT	32.983	5.37	5.37	18.3	90.0	90.0	90.0

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

1	2	3	4	5	6
51.3	10.8	23.0	0.0	0.0	0.0
10.8	51.3	23.0	0.0	0.0	0.0
23.0	23.0	38.0	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	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.847	3.864	3.864	3.864	90.0	90.0	90.0
DFT	28.853	3.864	3.864	3.864	90.0	90.0	90.0

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

1	2	3	4	5	6
57.2	27.1	27.1	0.0	0.0	0.0
27.1	57.2	27.1	0.0	0.0	0.0
27.1	27.1	57.2	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.916	8.076	8.076	8.076	90.0	90.0	90.0
DFT	32.896	8.074	8.074	8.074	90.0	90.0	90.0

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

1	2	3	4	5	6
28.7	24.4	24.4	0.0	0.0	0.0
24.4	28.7	24.4	0.0	0.0	0.0
24.4	24.4	28.7	0.0	0.0	0.0
0.0	0.0	0.0	19.8	0.0	0.0
0.0	0.0	0.0	0.0	19.8	0.0
0.0	0.0	0.0	0.0	0.0	19.8