gtinv-722 (K-Zn-2022-07-21)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
0.0769	-0.0686	icsd-58745-10-[Fe6Ge6Mg]
0.6	-0.0299	icsd-185626-10-[Al3Ni2]
1.0	0.0	Zn

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-659829-01-[Al2Li3]	-1.03248	-1.03553
icsd-185626-10-[Al3Ni2]	-1.0324	-1.03571
icsd-58745-01-[Fe6Ge6Mg]	-1.02947	-1.03446
icsd-610464-10-[PbClF/Cu2Sb]	-0.98258	-0.98591
icsd-42773-10-[IrGe4]	-0.96725	-0.96753
icsd-30446-01-[Fe2B]	-0.96127	-0.9613
icsd-260285-01-[UCl3]	-0.94888	-0.95039
icsd-104506-01-[Ni3Sn]	-0.94661	-0.95085
icsd-262070-01-[AlLi(hP8)]	-0.94106	-0.93915
icsd-409859-10-[La2Sb]	-0.94044	-0.93972
icsd-639879-01-[In5In4]	-0.93251	-0.93092
icsd-625334-01-[Laves(2H)-MgZn2]	-0.92698	-0.9258
icsd-659829-10-[Al2Li3]	-0.9239	-0.92498
icsd-107998-10-[MoNi4]	-0.91322	-0.91402
icsd-246555-10-[Co2Nd]	-0.91136	-0.91392
icsd-58471-01-[CuZr2]	-0.90724	-0.90524
icsd-58607-10-[Au2Ti]	-0.90724	-0.90526
icsd-652553-10-[AlCr2-MoSi2]	-0.90724	-0.90526
icsd-655706-10-[Cu2Te(HT)]	-0.90136	-0.89559
icsd-55492-01-[BaPt]	-0.89826	-0.89794
icsd-643301-01-[Au3Cd]	-0.89554	-0.88972
icsd-416747-01-[Al3Zr]	-0.89542	-0.88978
icsd-640726-10-[CuSmP2]	-0.89524	-0.88976
icsd-16606-01-[Nb3Te4]	-0.89476	-0.89938
icsd-611176-01-[Fe2P]	-0.89463	-0.93247
icsd-106786-10-[Hg2Pt]	-0.89167	-0.88965
icsd-169457-10-[ZrH2]	-0.88927	-0.88936
icsd-629406-10-[Cu4Ti3]	-0.88912	-0.87548
icsd-59586-01-[Pd5Th3]	-0.8813	-0.87994
icsd-103995-01-[Ga3Ti2]	-0.87724	-0.87493
icsd-239-10-[Cu3Se2]	-0.8728	-0.87308
icsd-105726-01-[Pd5Ti3]	-0.8664	-0.86679
icsd-97006-10-[InMg2]	-0.86391	-0.86411
icsd-167735-10-[Ru2B3]	-0.86164	-0.86099
icsd-639227-01-[Si2U3]	-0.85842	-0.85814
icsd-155842-10-[Co5Fe11]	-0.85335	-0.84226
icsd-150584-10-[Fe13Ge3]	-0.85102	-0.8491
icsd-635208-01-[CoGa3]	-0.85089	-0.84957
icsd-69557-10-[CdI2(hP9)]	-0.84548	-0.84538
icsd-629380-10-[Al3Os2]	-0.84163	-0.84247
icsd-97006-01-[InMg2]	-0.83483	-0.84119
icsd-42773-01-[IrGe4]	-0.83251	-0.82954
icsd-629406-01-[Cu4Ti3]	-0.82874	-0.82469
icsd-611176-10-[Fe2P]	-0.8276	-0.81892
icsd-648748-01-[Pd4Se]	-0.82578	-0.8341
icsd-30446-10-[Fe2B]	-0.82537	-0.83192
icsd-107998-01-[MoNi4]	-0.82017	-0.83408
icsd-16504-01-[CrSi2]	-0.81883	-0.81528
icsd-649037-01-[Ni3Ti]	-0.81623	-0.81937
icsd-239-01-[Cu3Se2]	-0.81299	-0.81638
icsd-618295-01-[MoC1-x]	-0.81299	-0.81032
icsd-629380-01-[Al3Os2]	-0.80987	-0.81177
icsd-105726-10-[Pd5Ti3]	-0.80813	-0.80961
icsd-652553-01-[AlCr2-MoSi2]	-0.80765	-0.81262
icsd-58607-01-[Au2Ti]	-0.80711	-0.81273
icsd-58471-10-[CuZr2]	-0.80706	-0.81274
icsd-16606-10-[Nb3Te4]	-0.80596	-0.80729
icsd-639879-10-[In5In4]	-0.79822	-0.79709
icsd-167735-01-[Ru2B3]	-0.79604	-0.79935
icsd-150584-01-[Fe13Ge3]	-0.79414	-0.78329
icsd-610464-01-[PbClF/Cu2Sb]	-0.79397	-0.79797
icsd-103995-10-[Ga3Ti2]	-0.79332	-0.79021
icsd-105948-10-[InNi2]	-0.79276	-0.795
icsd-161133-01-[Fe2Si(HT)]	-0.79276	-0.795
icsd-638227-01-[Fluorite-CaF2]	-0.79116	-0.79075
icsd-169457-01-[ZrH2]	-0.79111	-0.79074
icsd-248490-01-[Pt2Si]	-0.79111	-0.79074
icsd-409859-01-[La2Sb]	-0.79081	-0.78475
icsd-260285-10-[UCl3]	-0.78978	-0.79125
icsd-106786-01-[Hg2Pt]	-0.7894	-0.78554
icsd-104506-10-[Ni3Sn]	-0.78919	-0.79165
icsd-5258-10-[FeSi2]	-0.78868	-0.78687
icsd-185626-01-[Al3Ni2]	-0.78753	-0.79523
icsd-108762-01-[Hg4Pt]	-0.78712	-0.78696
icsd-639148-01-[NiHg4]	-0.78712	-0.78696
icsd-424636-01-[MnGa4]	-0.78712	-0.78696
icsd-649037-10-[Ni3Ti]	-0.78454	-0.78686
icsd-105521-10-[Al5W]	-0.78381	-0.78417
icsd-188260-01-[Heusler-AlCu2Mn]	-0.78222	-0.77515
icsd-189695-10-[CuHg2Ti]	-0.78222	-0.77515
icsd-420250-10-[LiPd2Tl]	-0.78023	-0.77546
icsd-105191-10-[Al3Ti]	-0.78023	-0.77546
icsd-640726-01-[CuSmP2]	-0.78014	-0.77812
icsd-416747-10-[Al3Zr]	-0.78012	-0.77811
icsd-643301-10-[Au3Cd]	-0.77998	-0.7781
icsd-69199-10-[U3Si]	-0.77902	-0.77673
icsd-609153-10-[AlPt3]	-0.77881	-0.77671
icsd-648572-10-[CuInPt2]	-0.77869	-0.7767
icsd-181127-01-[Auricupride-AuCu3]	-0.77869	-0.7767
icsd-99787-01-[Fe3Pt]	-0.77868	-0.7767
icsd-650527-01-[CsCl]	-0.77731	-0.77334
icsd-105521-01-[Al5W]	-0.77689	-0.77956
icsd-59586-10-[Pd5Th3]	-0.77556	-0.77076
icsd-42428-01-[Fe3Pt]	-0.77506	-0.77334
icsd-633467-01-[FeSe(tP2)]	-0.77479	-0.77316
icsd-59508-01-[AuCu]	-0.77477	-0.77315
icsd-108707-01-[HgMn]	-0.77477	-0.77315
icsd-106325-01-[BiIn]	-0.77449	-0.77296
icsd-648748-10-[Pd4Se]	-0.77412	-0.77375
icsd-102712-01-[CoU]	-0.77096	-0.78344
icsd-635642-10-[Hg5Mn2]	-0.76837	-0.76883
icsd-155842-01-[Co5Fe11]	-0.76472	-0.76864
icsd-100654-01-[BiSe]	-0.76456	-0.76858
icsd-16504-10-[CrSi2]	-0.76423	-0.76002
icsd-189695-01-[CuHg2Ti]	-0.76019	-0.75879
icsd-188260-10-[Heusler-AlCu2Mn]	-0.76016	-0.75879
icsd-105191-01-[Al3Ti]	-0.7584	-0.75845
icsd-420250-01-[LiPd2Tl]	-0.75836	-0.75841
icsd-611457-01-[NbAs]	-0.75687	-0.75607
icsd-105636-01-[PbU]	-0.75686	-0.75607
icsd-635208-10-[CoGa3]	-0.75268	-0.75805
icsd-73839-10-[Ni3S2]	-0.75073	-0.74972
icsd-58745-10-[Fe6Ge6Mg]	-0.74584	-0.75687
icsd-103775-01-[NaTl]	-0.74394	-0.74416
icsd-240119-01-[AlLi]	-0.74394	-0.74415
icsd-69557-01-[CdI2(hP9)]	-0.74338	-0.74826
icsd-635060-01-[Fersilicite-FeSi]	-0.73717	-0.74279
icsd-181127-10-[Auricupride-AuCu3]	-0.73362	-0.73328
icsd-648572-01-[CuInPt2]	-0.73358	-0.73327
icsd-609153-01-[AlPt3]	-0.73357	-0.73312
icsd-99787-10-[Fe3Pt]	-0.73349	-0.73324
icsd-69199-01-[U3Si]	-0.73346	-0.73305
icsd-161133-10-[Fe2Si(HT)]	-0.71224	-0.71408
icsd-105948-01-[InNi2]	-0.71217	-0.71406
icsd-635642-01-[Hg5Mn2]	-0.71175	-0.71526
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-0.71014	-0.71044
icsd-639227-10-[Si2U3]	-0.70608	-0.70863
icsd-5258-01-[FeSi2]	-0.68988	-0.6893
icsd-168897-01-[LaI]	-0.68905	-0.68351
icsd-626692-01-[Nickeline-NiAs]	-0.68904	-0.68351
icsd-644708-01-[WC]	-0.68553	-0.68685
icsd-659856-01-[LiPt]	-0.68474	-0.68671
icsd-618702-01-[ScTe]	-0.68447	-0.68391
icsd-611618-01-[TiAs]	-0.68446	-0.6839
icsd-52294-01-[GeTe(supercell)]	-0.6803	-0.68444
icsd-659806-01-[GeTe(subcell)]	-0.6803	-0.68444
icsd-639037-01-[HgIn]	-0.6803	-0.68444
icsd-181788-01-[NaCl]	-0.67386	-0.67566
icsd-42472-01-[CoO]	-0.67297	-0.67573
icsd-655706-01-[Cu2Te(HT)]	-0.6688	-0.64722
icsd-73839-01-[Ni3S2]	-0.65309	-0.65871
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-0.63218	-0.63684
icsd-625334-10-[Laves(2H)-MgZn2]	-0.60301	-0.60002
icsd-161109-01-[CoSn]	-0.59492	-0.58991
icsd-638227-10-[Fluorite-CaF2]	-0.56801	-0.56384
icsd-248490-10-[Pt2Si]	-0.56798	-0.56401
icsd-246555-01-[Co2Nd]	-0.55077	-0.55
icsd-424636-10-[MnGa4]	-0.37969	-0.3798
icsd-108762-10-[Hg4Pt]	-0.37968	-0.3798
icsd-639148-10-[NiHg4]	-0.37968	-0.3798

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.715	7.571	10.197	7.609	90.0	90.0	90.0
DFT	35.903	8.313	8.313	8.313	90.0	90.0	90.0

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

1	2	3	4	5	6
27.1	6.7	13.3	0.0	0.0	0.0
6.7	23.6	9.8	0.0	0.0	0.0
13.3	9.8	23.5	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	4.1	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.383	6.386	6.386	7.88	90.0	90.0	120.0
DFT	45.454	6.243	6.243	8.08	90.0	90.0	120.0

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

1	2	3	4	5	6
16.1	14.0	7.6	0.0	0.0	0.0
14.0	16.1	7.6	0.0	0.0	0.0
7.6	7.6	11.2	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	1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.776	4.19	4.19	4.19	90.0	90.0	90.0
DFT	40.762	4.28	4.28	5.14	90.0	90.0	120.0

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

1	2	3	4	5	6
11.9	9.8	9.8	0.0	0.0	0.0
9.8	11.9	9.8	0.0	0.0	0.0
9.8	9.8	11.9	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.742	10.642	10.642	4.833	90.0	90.0	90.0
DFT	57.665	11.365	11.365	4.464	90.0	90.0	90.0

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

1	2	3	4	5	6
11.8	12.0	9.9	0.0	0.0	0.0
12.0	11.4	9.7	0.0	0.0	0.0
9.9	9.7	17.8	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.781	4.976	4.976	7.037	90.0	90.0	90.0
DFT	24.175	5.075	5.075	7.509	90.0	90.0	90.0

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

1	2	3	4	5	6
46.3	92.7	54.9	0.0	0.0	0.0
92.7	46.3	54.9	0.0	0.0	0.0
54.9	54.9	84.2	0.0	0.0	0.0
0.0	0.0	0.0	-23.2	0.0	0.0
0.0	0.0	0.0	0.0	-23.2	0.0
0.0	0.0	0.0	0.0	0.0	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.776	4.19	4.19	4.19	90.0	90.0	90.0
DFT	37.613	4.221	4.221	4.221	90.0	90.0	90.0

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

1	2	3	4	5	6
11.9	9.8	9.8	0.0	0.0	0.0
9.8	11.9	9.8	0.0	0.0	0.0
9.8	9.8	11.9	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.467	5.943	5.943	5.943	90.0	90.0	90.0
DFT	51.187	5.894	5.894	5.894	90.0	90.0	90.0

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

1	2	3	4	5	6
14.3	10.5	10.5	0.0	0.0	0.0
10.5	14.3	10.5	0.0	0.0	0.0
10.5	10.5	14.3	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	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.894	5.748	5.748	9.061	90.0	90.0	90.0
DFT	48.2	5.511	5.511	9.523	90.0	90.0	90.0

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

1	2	3	4	5	6
15.5	5.5	8.8	0.0	0.0	0.0
5.5	15.5	8.8	0.0	0.0	0.0
8.8	8.8	13.5	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.553	3.88	3.88	27.154	90.0	90.0	90.0
DFT	26.372	3.813	3.813	29.02	90.0	90.0	90.0

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

1	2	3	4	5	6
26.9	17.1	13.7	0.0	0.0	0.0
17.1	26.9	13.7	0.0	0.0	0.0
13.7	13.7	19.3	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.423	6.69	6.69	6.69	90.0	90.0	90.0
DFT	38.279	6.74	6.74	6.74	90.0	90.0	90.0

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

1	2	3	4	5	6
10.5	20.2	20.2	0.0	0.0	0.0
20.2	10.6	20.2	0.0	0.0	0.0
20.2	20.2	10.6	0.0	0.0	0.0
0.0	0.0	0.0	-6.1	0.0	0.0
0.0	0.0	0.0	0.0	-6.1	0.0
0.0	0.0	0.0	0.0	0.0	-6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.829	9.297	9.297	4.955	90.0	90.0	90.0
DFT	43.175	9.178	9.178	5.125	90.0	90.0	90.0

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

1	2	3	4	5	6
28.3	17.2	14.0	0.0	0.0	0.0
17.2	28.3	14.0	0.0	0.0	0.0
14.0	14.0	26.9	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	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.316	9.237	9.237	5.664	90.0	90.0	120.0
DFT	50.883	8.561	8.561	6.414	90.0	90.0	120.0

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

1	2	3	4	5	6
18.4	10.4	10.4	0.0	0.0	0.0
10.4	18.4	10.4	0.0	0.0	0.0
10.4	10.4	23.0	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.743	4.986	15.46	9.514	90.0	90.0	90.0
DFT	34.363	4.578	15.231	8.871	90.0	90.0	90.0

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

1	2	3	4	5	6
21.4	9.8	4.2	0.0	0.0	0.0
9.8	42.3	16.7	0.0	0.0	0.0
4.2	16.7	21.7	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	4.5	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.208	4.697	4.697	7.672	90.0	90.0	90.0
DFT	28.574	4.676	4.676	7.843	90.0	90.0	90.0

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

1	2	3	4	5	6
39.2	8.9	17.8	0.0	0.0	0.0
8.9	39.2	17.8	0.0	0.0	0.0
17.8	17.8	23.3	0.0	0.0	0.0
0.0	0.0	0.0	8.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.734	7.685	7.685	4.338	90.0	90.0	120.0
DFT	27.75	7.865	7.865	4.144	90.0	90.0	120.0

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

1	2	3	4	5	6
20.2	16.8	6.7	0.0	0.0	0.0
16.8	20.2	6.7	0.0	0.0	0.0
6.7	6.7	33.8	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	11.9	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.158	7.858	7.858	7.827	90.0	90.0	120.0
DFT	26.555	8.175	8.175	7.34	90.0	90.0	120.0

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

1	2	3	4	5	6
20.6	15.5	15.5	0.0	0.0	0.0
15.5	20.6	15.5	0.0	0.0	0.0
15.5	15.5	17.5	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.777	9.556	9.556	5.096	90.0	90.0	120.0
DFT	47.011	9.739	9.739	5.15	90.0	90.0	120.0

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

1	2	3	4	5	6
28.6	12.1	11.4	0.0	0.0	0.0
12.1	28.6	11.4	0.0	0.0	0.0
11.4	11.4	22.2	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	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.917	6.414	6.414	5.571	90.0	90.0	90.0
DFT	21.756	6.411	6.411	5.293	90.0	90.0	90.0

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

1	2	3	4	5	6
55.5	15.4	6.0	0.0	0.0	0.0
15.4	55.5	6.0	0.0	0.0	0.0
6.0	6.0	24.0	0.0	0.0	0.0
0.0	0.0	0.0	-28.9	0.0	0.0
0.0	0.0	0.0	0.0	-28.9	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.892	8.678	6.984	15.97	64.71	134.13	127.56
DFT	54.975	8.17	8.17	11.411	90.0	90.0	120.0

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

1	2	3	4	5	6
18.4	12.4	10.9	2.1	-2.2	2.7
12.4	21.4	11.1	-1.0	-0.4	0.7
10.9	11.1	22.3	0.6	-0.8	1.4
2.1	-1.0	0.6	3.7	-0.5	0.9
-2.2	-0.4	-0.8	-0.5	5.6	-0.4
2.7	0.7	1.4	0.9	-0.4	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.149	6.928	7.132	6.389	90.0	111.65	120.98
DFT	34.207	7.322	7.322	6.63	90.0	90.0	120.0

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

1	2	3	4	5	6
34.4	15.3	16.7	0.2	1.1	5.1
15.3	25.7	18.1	0.5	0.1	3.2
16.7	18.1	37.5	-1.5	-2.6	-1.5
0.2	0.5	-1.5	8.4	0.4	0.6
1.1	0.1	-2.6	0.4	8.9	1.6
5.1	3.2	-1.5	0.6	1.6	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.781	7.037	7.037	7.037	90.0	90.0	90.0
DFT	24.117	7.28	7.28	7.28	90.0	90.0	90.0

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

1	2	3	4	5	6
84.2	54.9	54.9	0.0	0.0	0.0
54.9	84.2	54.9	0.0	0.0	0.0
54.9	54.9	84.2	0.0	0.0	0.0
0.0	0.0	0.0	-23.2	0.0	0.0
0.0	0.0	0.0	0.0	-23.2	0.0
0.0	0.0	0.0	0.0	0.0	-23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.407	6.811	4.484	5.286	90.0	90.0	109.22
DFT	30.03	5.62	5.62	6.587	90.0	90.0	120.0

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

1	2	3	4	5	6
32.0	13.4	7.1	0.0	0.0	1.3
13.4	52.5	29.8	0.0	0.0	-9.4
7.1	29.8	54.2	0.0	0.0	-9.0
0.0	0.0	0.0	23.5	-5.4	0.0
0.0	0.0	0.0	-5.4	9.9	0.0
1.3	-9.4	-9.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.211	4.715	4.715	4.715	90.0	90.0	90.0
DFT	25.662	4.682	4.682	4.682	90.0	90.0	90.0

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

1	2	3	4	5	6
22.5	13.8	13.8	0.0	0.0	0.0
13.8	22.5	13.8	0.0	0.0	0.0
13.8	13.8	22.5	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.448	3.72	4.427	8.854	90.0	90.0	90.0
DFT	40.513	4.238	4.238	10.42	90.0	90.0	120.0

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

1	2	3	4	5	6
24.3	10.6	10.6	0.0	0.0	0.0
10.6	23.9	9.5	0.0	0.0	0.0
10.6	9.5	23.9	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	9.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.278	5.953	5.953	11.802	90.0	90.0	90.0
DFT	51.393	5.891	5.891	11.847	90.0	90.0	90.0

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

1	2	3	4	5	6
-0.2	26.1	11.7	0.0	0.0	0.0
26.1	-0.1	11.7	0.0	0.0	0.0
11.7	11.7	16.1	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	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.448	10.134	10.134	3.257	90.0	90.0	90.0
DFT	36.173	9.971	9.971	3.638	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	22.9	20.6	0.0	0.0	0.0
22.9	29.0	20.6	0.0	0.0	0.0
20.6	20.6	27.3	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	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.001	6.454	6.454	8.982	90.0	90.0	120.0
DFT	25.271	6.092	6.092	9.437	90.0	90.0	120.0

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

1	2	3	4	5	6
23.8	7.0	18.7	0.0	0.0	0.0
7.0	23.8	18.7	0.0	0.0	0.0
18.7	18.7	48.7	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.706	6.82	6.82	10.437	90.0	90.0	120.0
DFT	45.996	6.806	6.806	10.319	90.0	90.0	120.0

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

1	2	3	4	5	6
17.1	12.6	11.4	0.0	0.0	0.0
12.6	17.1	11.4	0.0	0.0	0.0
11.4	11.4	17.6	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	2.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.493	8.203	8.203	8.203	90.0	90.0	90.0
DFT	33.34	8.11	8.11	8.11	90.0	90.0	90.0

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

1	2	3	4	5	6
8.8	12.9	12.9	-49874.4	49874.4	-53836.9
12.9	8.8	12.9	53836.9	-49874.4	53836.9
12.9	12.9	8.8	-3962.4	0.0	0.0
-49874.4	53836.9	-3962.4	7.9	0.0	0.0
49874.4	-49874.4	0.0	0.0	8.0	0.0
-53836.9	53836.9	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.848	8.402	8.402	13.568	90.0	90.0	120.0
DFT	51.068	8.421	8.421	13.307	90.0	90.0	120.0

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

1	2	3	4	5	6
14.4	9.3	8.1	0.0	0.3	0.1
9.3	14.4	8.1	0.0	-0.3	0.0
8.1	8.1	13.3	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	-0.3
0.3	-0.3	0.0	0.0	0.7	0.0
0.1	0.0	0.0	-0.3	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.358	5.964	5.964	23.551	90.0	90.0	90.0
DFT	51.486	5.944	5.944	23.316	90.0	90.0	90.0

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

1	2	3	4	5	6
13.7	12.4	12.0	0.0	0.0	0.0
12.4	13.7	11.9	0.0	0.0	0.0
12.0	11.9	17.9	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.776	4.19	4.19	4.19	90.0	90.0	90.0
DFT	37.231	4.086	4.086	4.461	90.0	90.0	90.0

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

1	2	3	4	5	6
11.9	9.8	9.8	0.0	0.0	0.0
9.8	11.9	9.8	0.0	0.0	0.0
9.8	9.8	11.9	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.874	9.458	9.458	9.458	90.0	90.0	90.0
DFT	50.878	9.337	9.337	9.337	90.0	90.0	90.0

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

1	2	3	4	5	6
17.3	12.2	12.2	0.0	0.0	0.0
12.2	17.3	12.2	0.0	0.0	0.0
12.2	12.2	17.3	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5