gtinv-725 (Mg-K-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	Mg
1.0	0.0	K

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-58745-10-[Fe6Ge6Mg]	-1.37471	-1.37171
icsd-97006-01-[InMg2]	-1.27903	-1.27895
icsd-167735-01-[Ru2B3]	-1.20054	-1.20027
icsd-150584-01-[Fe13Ge3]	-1.19361	-1.19366
icsd-105521-01-[Al5W]	-1.18889	-1.18882
icsd-107998-01-[MoNi4]	-1.18308	-1.18316
icsd-625334-10-[Laves(2H)-MgZn2]	-1.1658	-1.16605
icsd-246555-01-[Co2Nd]	-1.15985	-1.15969
icsd-42773-01-[IrGe4]	-1.14318	-1.14625
icsd-104506-10-[Ni3Sn]	-1.12886	-1.12882
icsd-260285-10-[UCl3]	-1.12885	-1.12881
icsd-659829-10-[Al2Li3]	-1.11848	-1.11614
icsd-409859-01-[La2Sb]	-1.11513	-1.11491
icsd-610464-01-[PbClF/Cu2Sb]	-1.11391	-1.11403
icsd-105191-10-[Al3Ti]	-1.11136	-1.11144
icsd-420250-10-[LiPd2Tl]	-1.11135	-1.1114
icsd-188260-01-[Heusler-AlCu2Mn]	-1.11135	-1.11157
icsd-189695-10-[CuHg2Ti]	-1.11135	-1.11157
icsd-58471-10-[CuZr2]	-1.10053	-1.1001
icsd-58607-01-[Au2Ti]	-1.10052	-1.10011
icsd-652553-01-[AlCr2-MoSi2]	-1.10052	-1.10011
icsd-649037-10-[Ni3Ti]	-1.09126	-1.09093
icsd-416747-10-[Al3Zr]	-1.08044	-1.08045
icsd-643301-10-[Au3Cd]	-1.08044	-1.08045
icsd-640726-01-[CuSmP2]	-1.08037	-1.0804
icsd-609153-10-[AlPt3]	-1.0696	-1.0697
icsd-69199-10-[U3Si]	-1.06959	-1.06967
icsd-181127-01-[Auricupride-AuCu3]	-1.06959	-1.06969
icsd-648572-10-[CuInPt2]	-1.06959	-1.06969
icsd-99787-01-[Fe3Pt]	-1.06958	-1.06968
icsd-629406-01-[Cu4Ti3]	-1.06138	-1.06014
icsd-639879-01-[In5In4]	-1.05934	-1.06048
icsd-105726-10-[Pd5Ti3]	-1.05748	-1.05788
icsd-155842-01-[Co5Fe11]	-1.04677	-1.04458
icsd-59586-10-[Pd5Th3]	-1.04349	-1.04338
icsd-103995-10-[Ga3Ti2]	-1.04094	-1.04101
icsd-629380-01-[Al3Os2]	-1.03223	-1.0324
icsd-106786-01-[Hg2Pt]	-1.03008	-1.03117
icsd-69557-01-[CdI2(hP9)]	-1.02927	-1.0303
icsd-648748-01-[Pd4Se]	-1.02738	-1.02695
icsd-611176-10-[Fe2P]	-1.02379	-1.02576
icsd-16606-10-[Nb3Te4]	-1.00899	-1.02197
icsd-239-01-[Cu3Se2]	-1.00507	-1.00495
icsd-239-10-[Cu3Se2]	-0.98965	-0.99066
icsd-16504-10-[CrSi2]	-0.98541	-0.98485
icsd-629406-10-[Cu4Ti3]	-0.9781	-0.97573
icsd-105948-10-[InNi2]	-0.96983	-0.96998
icsd-161133-01-[Fe2Si(HT)]	-0.96983	-0.96998
icsd-659829-01-[Al2Li3]	-0.96313	-0.96211
icsd-611457-01-[NbAs]	-0.96025	-0.96012
icsd-105636-01-[PbU]	-0.96025	-0.96012
icsd-240119-01-[AlLi]	-0.96017	-0.96004
icsd-103775-01-[NaTl]	-0.96016	-0.96003
icsd-618295-01-[MoC1-x]	-0.95402	-0.95429
icsd-655706-01-[Cu2Te(HT)]	-0.95097	-0.95079
icsd-30446-01-[Fe2B]	-0.94298	-0.94302
icsd-102712-01-[CoU]	-0.93919	-0.94535
icsd-161109-01-[CoSn]	-0.93636	-0.9369
icsd-5258-10-[FeSi2]	-0.93358	-0.93412
icsd-16606-01-[Nb3Te4]	-0.93269	-0.93057
icsd-106325-01-[BiIn]	-0.93042	-0.93023
icsd-42428-01-[Fe3Pt]	-0.93037	-0.93024
icsd-108707-01-[HgMn]	-0.93029	-0.93018
icsd-59508-01-[AuCu]	-0.93029	-0.93018
icsd-633467-01-[FeSe(tP2)]	-0.93029	-0.93018
icsd-639227-10-[Si2U3]	-0.92794	-0.92764
icsd-635642-10-[Hg5Mn2]	-0.92662	-0.93602
icsd-611176-01-[Fe2P]	-0.92354	-0.91961
icsd-639879-10-[In5In4]	-0.91622	-0.91438
icsd-650527-01-[CsCl]	-0.9145	-0.91367
icsd-103995-01-[Ga3Ti2]	-0.91334	-0.91348
icsd-629380-10-[Al3Os2]	-0.91157	-0.91047
icsd-105726-01-[Pd5Ti3]	-0.90868	-0.90779
icsd-59586-01-[Pd5Th3]	-0.90561	-0.90411
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-0.90529	-0.90546
icsd-58471-01-[CuZr2]	-0.90378	-0.90406
icsd-652553-10-[AlCr2-MoSi2]	-0.90369	-0.90395
icsd-58607-10-[Au2Ti]	-0.90366	-0.90392
icsd-635208-10-[CoGa3]	-0.90096	-0.90039
icsd-100654-01-[BiSe]	-0.89582	-0.89548
icsd-185626-10-[Al3Ni2]	-0.89562	-0.89987
icsd-260285-01-[UCl3]	-0.89108	-0.88583
icsd-104506-01-[Ni3Sn]	-0.89107	-0.88582
icsd-105948-01-[InNi2]	-0.88992	-0.89162
icsd-161133-10-[Fe2Si(HT)]	-0.88992	-0.89162
icsd-649037-01-[Ni3Ti]	-0.88347	-0.88328
icsd-55492-01-[BaPt]	-0.88254	-0.8818
icsd-639037-01-[HgIn]	-0.88247	-0.88206
icsd-659806-01-[GeTe(subcell)]	-0.88247	-0.88206
icsd-52294-01-[GeTe(supercell)]	-0.88247	-0.88206
icsd-188260-10-[Heusler-AlCu2Mn]	-0.88224	-0.88229
icsd-189695-01-[CuHg2Ti]	-0.88223	-0.88229
icsd-155842-10-[Co5Fe11]	-0.8822	-0.88303
icsd-644708-01-[WC]	-0.88204	-0.8826
icsd-659856-01-[LiPt]	-0.88204	-0.8826
icsd-611618-01-[TiAs]	-0.88194	-0.88242
icsd-618702-01-[ScTe]	-0.88194	-0.88242
icsd-73839-01-[Ni3S2]	-0.88151	-0.88224
icsd-168897-01-[LaI]	-0.8814	-0.88284
icsd-626692-01-[Nickeline-NiAs]	-0.8814	-0.88284
icsd-5258-01-[FeSi2]	-0.88106	-0.88108
icsd-635642-01-[Hg5Mn2]	-0.88045	-0.88225
icsd-635060-01-[Fersilicite-FeSi]	-0.87956	-0.87887
icsd-105191-01-[Al3Ti]	-0.87925	-0.87989
icsd-420250-01-[LiPd2Tl]	-0.87925	-0.87989
icsd-648748-10-[Pd4Se]	-0.87689	-0.87857
icsd-643301-01-[Au3Cd]	-0.87644	-0.87854
icsd-640726-10-[CuSmP2]	-0.87644	-0.87854
icsd-416747-01-[Al3Zr]	-0.87644	-0.87854
icsd-262070-01-[AlLi(hP8)]	-0.87575	-0.87545
icsd-16504-01-[CrSi2]	-0.87511	-0.87498
icsd-69199-01-[U3Si]	-0.87457	-0.87672
icsd-609153-01-[AlPt3]	-0.87456	-0.87672
icsd-648572-01-[CuInPt2]	-0.87455	-0.87672
icsd-99787-10-[Fe3Pt]	-0.87455	-0.87672
icsd-181127-10-[Auricupride-AuCu3]	-0.87453	-0.87673
icsd-97006-10-[InMg2]	-0.87109	-0.86988
icsd-107998-10-[MoNi4]	-0.87085	-0.87075
icsd-150584-10-[Fe13Ge3]	-0.87075	-0.86888
icsd-42773-10-[IrGe4]	-0.86652	-0.86942
icsd-639227-01-[Si2U3]	-0.86395	-0.86358
icsd-106786-10-[Hg2Pt]	-0.86299	-0.86309
icsd-610464-10-[PbClF/Cu2Sb]	-0.86199	-0.86711
icsd-409859-10-[La2Sb]	-0.86092	-0.86042
icsd-105521-10-[Al5W]	-0.85689	-0.85729
icsd-167735-10-[Ru2B3]	-0.85132	-0.85035
icsd-69557-10-[CdI2(hP9)]	-0.84708	-0.84693
icsd-635208-01-[CoGa3]	-0.84638	-0.85108
icsd-248490-10-[Pt2Si]	-0.83096	-0.8312
icsd-638227-10-[Fluorite-CaF2]	-0.83092	-0.83118
icsd-169457-10-[ZrH2]	-0.8309	-0.83113
icsd-108762-10-[Hg4Pt]	-0.82076	-0.82022
icsd-639148-10-[NiHg4]	-0.82076	-0.82022
icsd-424636-10-[MnGa4]	-0.82076	-0.82022
icsd-30446-10-[Fe2B]	-0.80918	-0.80923
icsd-655706-10-[Cu2Te(HT)]	-0.79976	-0.79977
icsd-58745-01-[Fe6Ge6Mg]	-0.78256	-0.78486
icsd-185626-01-[Al3Ni2]	-0.78246	-0.78191
icsd-73839-10-[Ni3S2]	-0.76349	-0.7603
icsd-625334-01-[Laves(2H)-MgZn2]	-0.75333	-0.7538
icsd-181788-01-[NaCl]	-0.74992	-0.74931
icsd-42472-01-[CoO]	-0.74847	-0.7493
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-0.73055	-0.7313
icsd-246555-10-[Co2Nd]	-0.71196	-0.71169
icsd-169457-01-[ZrH2]	-0.7104	-0.71017
icsd-248490-01-[Pt2Si]	-0.71036	-0.71012
icsd-638227-01-[Fluorite-CaF2]	-0.71036	-0.71013
icsd-424636-01-[MnGa4]	-0.60632	-0.60588
icsd-108762-01-[Hg4Pt]	-0.60632	-0.60588
icsd-639148-01-[NiHg4]	-0.60632	-0.60588

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.879	8.82	8.82	8.82	90.0	90.0	90.0
DFT	42.114	8.767	8.767	8.767	90.0	90.0	90.0

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

1	2	3	4	5	6
4.7	9.3	9.3	0.0	0.0	0.0
9.3	4.8	9.3	0.0	0.0	0.0
9.3	9.3	4.8	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.905	8.79	3.445	7.052	90.0	90.0	101.3
DFT	35.062	5.9	5.9	6.978	90.0	90.0	120.0

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

1	2	3	4	5	6
24.7	10.9	13.0	0.0	0.0	1.9
10.9	17.0	2.6	0.0	0.0	-0.3
13.0	2.6	23.5	0.0	0.0	2.2
0.0	0.0	0.0	4.8	1.0	0.0
0.0	0.0	0.0	1.0	9.7	0.0
1.9	-0.3	2.2	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.032	3.86	5.458	5.643	90.0	90.0	135.0
DFT	41.467	3.881	3.881	6.359	90.0	90.0	120.0

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

1	2	3	4	5	6
11.4	5.4	10.2	0.0	0.0	0.0
5.4	11.4	10.2	0.0	0.0	0.0
10.2	10.2	21.6	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	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	29.684	7.384	7.384	5.444	90.0	90.0	90.0
DFT	29.295	7.382	7.382	5.376	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	16.1	7.7	0.0	0.0	-6.2
16.1	30.1	7.7	0.0	0.0	6.2
7.7	7.7	26.2	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
-6.2	6.2	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.085	6.135	6.135	11.496	90.0	90.0	90.0
DFT	54.489	6.197	6.197	11.351	90.0	90.0	90.0

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

1	2	3	4	5	6
4.8	3.0	4.2	0.0	0.0	0.0
3.0	4.8	4.2	0.0	0.0	0.0
4.2	4.2	5.4	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.112	4.418	4.418	4.418	90.0	90.0	90.0
DFT	43.883	4.444	4.444	4.444	90.0	90.0	90.0

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

1	2	3	4	5	6
10.7	10.9	10.9	0.0	0.0	0.0
10.9	10.7	10.9	0.0	0.0	0.0
10.9	10.9	10.7	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	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.516	5.014	5.014	5.014	90.0	90.0	90.0
DFT	31.606	5.019	5.019	5.019	90.0	90.0	90.0

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

1	2	3	4	5	6
18.4	9.6	9.6	0.0	0.0	0.0
9.6	18.4	9.6	0.0	0.0	0.0
9.6	9.6	18.4	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	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.857	5.047	5.047	8.916	90.0	90.0	90.0
DFT	38.04	5.026	5.026	9.036	90.0	90.0	90.0

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

1	2	3	4	5	6
17.5	7.9	10.7	0.0	0.0	0.0
7.9	17.5	10.7	0.0	0.0	0.0
10.7	10.7	18.8	0.0	0.0	0.0
0.0	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.451	6.038	6.038	23.459	90.0	90.0	90.0
DFT	55.027	6.128	6.128	23.444	90.0	90.0	90.0

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

1	2	3	4	5	6
5.5	3.6	4.0	0.0	0.0	0.0
3.6	5.5	4.0	0.0	0.0	0.0
4.0	4.0	5.4	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	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.921	7.11	7.11	7.11	90.0	90.0	90.0
DFT	44.78	7.102	7.102	7.102	90.0	90.0	90.0

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

1	2	3	4	5	6
6.3	4.4	7.0	0.2	0.3	1.2
4.4	5.5	0.7	-0.2	0.3	0.0
7.0	0.7	4.0	-0.7	0.7	-1.5
0.2	-0.2	-0.7	-152555.1	0.0	0.0
0.3	0.3	0.7	0.0	-152555.1	0.0
1.2	0.0	-1.5	0.0	0.0	-152555.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.101	10.829	10.829	3.505	90.0	90.0	90.0
DFT	40.988	10.772	10.772	3.532	90.0	90.0	90.0

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

1	2	3	4	5	6
-9.0	31.3	2.4	0.0	0.0	0.0
31.3	-15.4	3.2	0.0	0.0	0.0
2.4	3.2	12.9	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	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.672	10.13	8.224	3.412	90.0	90.0	116.95
DFT	33.334	7.639	7.639	5.277	90.0	90.0	120.0

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

1	2	3	4	5	6
25.4	16.0	9.9	0.0	0.0	2.3
16.0	26.0	9.7	0.0	0.0	-4.5
9.9	9.7	20.3	0.0	0.0	-1.7
0.0	0.0	0.0	5.4	-4.5	0.0
0.0	0.0	0.0	-4.5	-1.5	0.0
2.3	-4.5	-1.7	0.0	0.0	11.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	59.686	5.112	14.966	14.043	90.0	90.0	90.0
DFT	58.346	5.212	14.617	13.786	90.0	90.0	90.0

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

1	2	3	4	5	6
8.9	5.0	2.4	0.0	0.0	0.0
5.0	7.0	1.0	0.0	0.0	0.0
2.4	1.0	6.5	0.0	0.0	0.0
0.0	0.0	0.0	13960.0	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	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.538	5.617	5.617	10.37	90.0	90.0	90.0
DFT	54.981	5.651	5.651	10.329	90.0	90.0	90.0

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

1	2	3	4	5	6
5.6	6.9	5.1	0.0	0.0	0.0
6.9	5.6	5.1	0.0	0.0	0.0
5.1	5.1	14.3	0.0	0.0	0.0
0.0	0.0	0.0	0.9	0.0	0.0
0.0	0.0	0.0	0.0	0.9	0.0
0.0	0.0	0.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.114	8.548	8.548	6.841	90.0	90.0	120.0
DFT	55.19	8.634	8.634	6.838	90.0	90.0	120.0

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

1	2	3	4	5	6
8.1	3.4	2.8	0.0	0.0	0.0
3.4	8.1	2.8	0.0	0.0	0.0
2.8	2.8	12.4	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.612	8.5	8.5	13.71	90.0	90.0	120.0
DFT	55.13	8.585	8.585	13.82	90.0	90.0	120.0

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

1	2	3	4	5	6
8.5	3.2	2.2	0.0	0.0	0.0
3.2	8.5	2.2	0.0	0.0	0.0
2.2	2.2	11.9	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.959	9.787	13.517	3.397	75.44	99.99	133.67
DFT	31.737	10.163	10.163	3.193	90.0	90.0	120.0

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

1	2	3	4	5	6
24.6	4.5	8.5	-1.0	-0.2	-0.4
4.5	24.6	8.1	0.0	1.1	0.0
8.5	8.1	23.4	2.2	-2.1	4.0
-1.0	0.0	2.2	9.0	3.8	0.5
-0.2	1.1	-2.1	3.8	9.3	-1.7
-0.4	0.0	4.0	0.5	-1.7	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	58.497	8.16	10.676	6.884	90.0	90.0	102.72
DFT	58.64	9.795	9.795	6.111	90.0	90.0	90.0

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

1	2	3	4	5	6
8.9	2.3	2.9	0.0	0.0	-2.1
2.3	10.7	0.7	0.0	0.0	0.6
2.9	0.7	9.9	0.0	0.0	1.2
0.0	0.0	0.0	2.1	1.4	0.0
0.0	0.0	0.0	1.4	4.1	0.0
-2.1	0.6	1.2	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.138	6.61	6.61	10.828	90.0	90.0	120.0
DFT	33.934	6.603	6.603	10.785	90.0	90.0	120.0

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

1	2	3	4	5	6
28.5	10.4	10.2	0.0	0.0	0.0
10.4	28.5	10.2	0.0	0.0	0.0
10.2	10.2	32.7	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.461	7.154	7.154	10.45	90.0	90.0	120.0
DFT	50.767	7.079	7.079	10.527	90.0	90.0	120.0

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

1	2	3	4	5	6
10.5	4.0	1.9	0.0	0.0	0.0
4.0	10.5	1.9	0.0	0.0	0.0
1.9	1.9	12.9	0.0	0.0	0.0
0.0	0.0	0.0	-3.4	0.0	0.0
0.0	0.0	0.0	0.0	-3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	55.35	9.603	9.603	9.603	90.0	90.0	90.0
DFT	54.097	9.53	9.53	9.53	90.0	90.0	90.0

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

1	2	3	4	5	6
5.1	3.2	3.2	0.0	0.0	0.0
3.2	5.1	3.2	0.0	0.0	0.0
3.2	3.2	5.1	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.938	6.675	6.675	8.075	90.0	90.0	120.0
DFT	51.3	6.6	6.6	8.159	90.0	90.0	120.0

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

1	2	3	4	5	6
9.2	4.8	0.7	0.0	0.0	0.0
4.8	9.2	0.7	0.0	0.0	0.0
0.7	0.7	9.8	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.0	0.0	0.0	0.0	0.0	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.113	5.967	5.967	5.967	90.0	90.0	90.0
DFT	54.936	6.034	6.034	6.034	90.0	90.0	90.0

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

1	2	3	4	5	6
6.6	3.6	3.6	0.0	0.0	0.0
3.6	6.6	3.6	0.0	0.0	0.0
3.6	3.6	6.6	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.032	3.86	5.458	11.287	90.0	90.0	135.0
DFT	41.813	3.893	3.893	12.745	90.0	90.0	120.0

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

1	2	3	4	5	6
11.4	5.4	10.2	0.0	0.0	0.0
5.4	11.4	10.2	0.0	0.0	0.0
10.2	10.2	21.6	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.114	5.543	5.543	7.84	90.0	90.0	90.0
DFT	30.198	5.545	5.545	7.858	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	12.7	17.9	0.0	0.0	0.0
12.7	29.0	17.9	0.0	0.0	0.0
17.9	17.9	23.8	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.558	9.826	9.826	5.34	90.0	90.0	90.0
DFT	50.415	9.993	9.993	5.049	90.0	90.0	90.0

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

1	2	3	4	5	6
12.8	5.5	7.3	0.0	0.0	0.0
5.5	12.8	7.3	0.0	0.0	0.0
7.3	7.3	9.1	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.854	10.887	10.655	9.174	90.0	90.0	142.61
DFT	53.449	8.367	8.367	10.58	90.0	90.0	120.0

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

1	2	3	4	5	6
9.2	2.0	3.2	0.0	0.0	-2.1
2.0	10.4	1.0	0.0	0.0	0.7
3.2	1.0	9.5	0.0	0.0	0.1
0.0	0.0	0.0	1.5	-0.3	0.0
0.0	0.0	0.0	-0.3	2.7	0.0
-2.1	0.7	0.1	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.954	9.774	3.419	10.88	71.69	117.64	100.07
DFT	35.018	6.293	6.293	9.188	90.0	90.0	120.0

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

1	2	3	4	5	6
28.3	9.9	9.1	0.3	0.1	2.3
9.9	21.0	8.6	-0.1	0.8	-1.1
9.1	8.6	29.1	-0.1	-0.5	0.2
0.3	-0.1	-0.1	7.1	-0.4	-0.6
0.1	0.8	-0.5	-0.4	5.1	-0.7
2.3	-1.1	0.2	-0.6	-0.7	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.512	8.583	8.583	8.583	90.0	90.0	90.0
DFT	39.126	8.555	8.555	8.555	90.0	90.0	90.0

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

1	2	3	4	5	6
12.7	8.5	8.5	0.0	0.0	0.0
8.5	12.7	8.5	0.0	0.0	0.0
8.5	8.5	12.7	0.0	0.0	0.0
0.0	0.0	0.0	-2.1	0.0	0.0
0.0	0.0	0.0	0.0	-2.1	0.0
0.0	0.0	0.0	0.0	0.0	-2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.98	7.273	7.273	11.17	90.0	90.0	120.0
DFT	31.879	7.259	7.259	11.178	90.0	90.0	120.0

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

1	2	3	4	5	6
15.6	9.0	9.3	0.0	0.0	0.0
9.0	15.6	9.3	0.0	0.0	0.0
9.3	9.3	29.3	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	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.162	5.228	5.228	18.24	90.0	90.0	90.0
DFT	31.021	5.203	5.203	18.336	90.0	90.0	90.0

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

1	2	3	4	5	6
22.5	9.3	14.4	0.0	0.0	0.0
9.3	22.5	14.4	0.0	0.0	0.0
14.4	14.4	16.3	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.032	3.86	3.86	5.643	90.0	90.0	90.0
DFT	41.426	3.825	3.825	5.663	90.0	90.0	90.0

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

1	2	3	4	5	6
11.4	5.4	10.2	0.0	0.0	0.0
5.4	11.4	10.2	0.0	0.0	0.0
10.2	10.2	21.6	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.114	7.84	7.84	7.84	90.0	90.0	90.0
DFT	30.221	7.849	7.849	7.849	90.0	90.0	90.0

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

1	2	3	4	5	6
23.8	17.9	17.9	0.0	0.0	0.0
17.9	23.8	17.9	0.0	0.0	0.0
17.9	17.9	23.8	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	8.1