gtinv-182 (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]	-1.37195	-1.37171
icsd-97006-01-[InMg2]	-1.27902	-1.27895
icsd-167735-01-[Ru2B3]	-1.20038	-1.20027
icsd-150584-01-[Fe13Ge3]	-1.1927	-1.19366
icsd-105521-01-[Al5W]	-1.18881	-1.18882
icsd-107998-01-[MoNi4]	-1.18318	-1.18316
icsd-625334-10-[Laves(2H)-MgZn2]	-1.16604	-1.16605
icsd-246555-01-[Co2Nd]	-1.15971	-1.15969
icsd-42773-01-[IrGe4]	-1.14547	-1.14625
icsd-260285-10-[UCl3]	-1.13007	-1.12881
icsd-104506-10-[Ni3Sn]	-1.13002	-1.12882
icsd-659829-10-[Al2Li3]	-1.12027	-1.11614
icsd-409859-01-[La2Sb]	-1.115	-1.11491
icsd-610464-01-[PbClF/Cu2Sb]	-1.11374	-1.11403
icsd-188260-01-[Heusler-AlCu2Mn]	-1.11142	-1.11157
icsd-189695-10-[CuHg2Ti]	-1.11142	-1.11157
icsd-105191-10-[Al3Ti]	-1.11142	-1.11144
icsd-420250-10-[LiPd2Tl]	-1.11137	-1.1114
icsd-652553-01-[AlCr2-MoSi2]	-1.1002	-1.10011
icsd-58607-01-[Au2Ti]	-1.10019	-1.10011
icsd-58471-10-[CuZr2]	-1.10017	-1.1001
icsd-649037-10-[Ni3Ti]	-1.09221	-1.09093
icsd-640726-01-[CuSmP2]	-1.08149	-1.0804
icsd-416747-10-[Al3Zr]	-1.08145	-1.08045
icsd-643301-10-[Au3Cd]	-1.08144	-1.08045
icsd-609153-10-[AlPt3]	-1.06968	-1.0697
icsd-181127-01-[Auricupride-AuCu3]	-1.06968	-1.06969
icsd-648572-10-[CuInPt2]	-1.06968	-1.06969
icsd-99787-01-[Fe3Pt]	-1.06966	-1.06968
icsd-69199-10-[U3Si]	-1.06966	-1.06967
icsd-639879-01-[In5In4]	-1.0604	-1.06048
icsd-105726-10-[Pd5Ti3]	-1.05786	-1.05788
icsd-629406-01-[Cu4Ti3]	-1.05653	-1.06014
icsd-155842-01-[Co5Fe11]	-1.0467	-1.04458
icsd-59586-10-[Pd5Th3]	-1.04359	-1.04338
icsd-103995-10-[Ga3Ti2]	-1.04106	-1.04101
icsd-629380-01-[Al3Os2]	-1.03226	-1.0324
icsd-69557-01-[CdI2(hP9)]	-1.03002	-1.0303
icsd-106786-01-[Hg2Pt]	-1.03001	-1.03117
icsd-648748-01-[Pd4Se]	-1.02715	-1.02695
icsd-611176-10-[Fe2P]	-1.02556	-1.02576
icsd-16606-10-[Nb3Te4]	-1.01533	-1.02197
icsd-239-01-[Cu3Se2]	-1.005	-1.00495
icsd-239-10-[Cu3Se2]	-0.99089	-0.99066
icsd-16504-10-[CrSi2]	-0.98511	-0.98485
icsd-629406-10-[Cu4Ti3]	-0.97543	-0.97573
icsd-161133-01-[Fe2Si(HT)]	-0.97019	-0.96998
icsd-105948-10-[InNi2]	-0.97019	-0.96998
icsd-659829-01-[Al2Li3]	-0.96317	-0.96211
icsd-611457-01-[NbAs]	-0.9602	-0.96012
icsd-105636-01-[PbU]	-0.9602	-0.96012
icsd-240119-01-[AlLi]	-0.96016	-0.96004
icsd-103775-01-[NaTl]	-0.96016	-0.96003
icsd-618295-01-[MoC1-x]	-0.95405	-0.95429
icsd-655706-01-[Cu2Te(HT)]	-0.95093	-0.95079
icsd-102712-01-[CoU]	-0.94908	-0.94535
icsd-30446-01-[Fe2B]	-0.94279	-0.94302
icsd-161109-01-[CoSn]	-0.93863	-0.9369
icsd-5258-10-[FeSi2]	-0.93351	-0.93412
icsd-635642-10-[Hg5Mn2]	-0.93312	-0.93602
icsd-106325-01-[BiIn]	-0.93055	-0.93023
icsd-42428-01-[Fe3Pt]	-0.93038	-0.93024
icsd-108707-01-[HgMn]	-0.93033	-0.93018
icsd-59508-01-[AuCu]	-0.93033	-0.93018
icsd-633467-01-[FeSe(tP2)]	-0.93033	-0.93018
icsd-16606-01-[Nb3Te4]	-0.92966	-0.93057
icsd-639227-10-[Si2U3]	-0.92608	-0.92764
icsd-611176-01-[Fe2P]	-0.9198	-0.91961
icsd-103995-01-[Ga3Ti2]	-0.9142	-0.91348
icsd-639879-10-[In5In4]	-0.91382	-0.91438
icsd-650527-01-[CsCl]	-0.91343	-0.91367
icsd-629380-10-[Al3Os2]	-0.91047	-0.91047
icsd-105726-01-[Pd5Ti3]	-0.90909	-0.90779
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-0.9054	-0.90546
icsd-58471-01-[CuZr2]	-0.90412	-0.90406
icsd-652553-10-[AlCr2-MoSi2]	-0.90377	-0.90395
icsd-58607-10-[Au2Ti]	-0.90368	-0.90392
icsd-59586-01-[Pd5Th3]	-0.9035	-0.90411
icsd-635208-10-[CoGa3]	-0.90252	-0.90039
icsd-185626-10-[Al3Ni2]	-0.8986	-0.89987
icsd-100654-01-[BiSe]	-0.89619	-0.89548
icsd-105948-01-[InNi2]	-0.89056	-0.89162
icsd-161133-10-[Fe2Si(HT)]	-0.89056	-0.89162
icsd-155842-10-[Co5Fe11]	-0.88818	-0.88303
icsd-260285-01-[UCl3]	-0.88644	-0.88583
icsd-104506-01-[Ni3Sn]	-0.8864	-0.88582
icsd-188260-10-[Heusler-AlCu2Mn]	-0.88497	-0.88229
icsd-189695-01-[CuHg2Ti]	-0.88495	-0.88229
icsd-635642-01-[Hg5Mn2]	-0.88394	-0.88225
icsd-626692-01-[Nickeline-NiAs]	-0.88293	-0.88284
icsd-168897-01-[LaI]	-0.88293	-0.88284
icsd-644708-01-[WC]	-0.88257	-0.8826
icsd-659856-01-[LiPt]	-0.88257	-0.8826
icsd-73839-01-[Ni3S2]	-0.88248	-0.88224
icsd-611618-01-[TiAs]	-0.88213	-0.88242
icsd-618702-01-[ScTe]	-0.88212	-0.88242
icsd-55492-01-[BaPt]	-0.88199	-0.8818
icsd-5258-01-[FeSi2]	-0.88179	-0.88108
icsd-659806-01-[GeTe(subcell)]	-0.88162	-0.88206
icsd-639037-01-[HgIn]	-0.88162	-0.88206
icsd-52294-01-[GeTe(supercell)]	-0.88162	-0.88206
icsd-105191-01-[Al3Ti]	-0.88096	-0.87989
icsd-420250-01-[LiPd2Tl]	-0.88096	-0.87989
icsd-649037-01-[Ni3Ti]	-0.8807	-0.88328
icsd-648748-10-[Pd4Se]	-0.88015	-0.87857
icsd-635060-01-[Fersilicite-FeSi]	-0.8785	-0.87887
icsd-416747-01-[Al3Zr]	-0.87847	-0.87854
icsd-640726-10-[CuSmP2]	-0.87847	-0.87854
icsd-643301-01-[Au3Cd]	-0.87847	-0.87854
icsd-181127-10-[Auricupride-AuCu3]	-0.87606	-0.87673
icsd-99787-10-[Fe3Pt]	-0.87604	-0.87672
icsd-648572-01-[CuInPt2]	-0.87604	-0.87672
icsd-609153-01-[AlPt3]	-0.87603	-0.87672
icsd-69199-01-[U3Si]	-0.87602	-0.87672
icsd-262070-01-[AlLi(hP8)]	-0.87565	-0.87545
icsd-16504-01-[CrSi2]	-0.8754	-0.87498
icsd-97006-10-[InMg2]	-0.87191	-0.86988
icsd-42773-10-[IrGe4]	-0.86983	-0.86942
icsd-107998-10-[MoNi4]	-0.86878	-0.87075
icsd-610464-10-[PbClF/Cu2Sb]	-0.8673	-0.86711
icsd-639227-01-[Si2U3]	-0.86417	-0.86358
icsd-106786-10-[Hg2Pt]	-0.86333	-0.86309
icsd-150584-10-[Fe13Ge3]	-0.86128	-0.86888
icsd-409859-10-[La2Sb]	-0.85876	-0.86042
icsd-167735-10-[Ru2B3]	-0.85542	-0.85035
icsd-105521-10-[Al5W]	-0.85399	-0.85729
icsd-635208-01-[CoGa3]	-0.84878	-0.85108
icsd-69557-10-[CdI2(hP9)]	-0.84021	-0.84693
icsd-638227-10-[Fluorite-CaF2]	-0.83138	-0.83118
icsd-248490-10-[Pt2Si]	-0.83131	-0.8312
icsd-169457-10-[ZrH2]	-0.83128	-0.83113
icsd-108762-10-[Hg4Pt]	-0.82092	-0.82022
icsd-639148-10-[NiHg4]	-0.82092	-0.82022
icsd-424636-10-[MnGa4]	-0.82092	-0.82022
icsd-30446-10-[Fe2B]	-0.80907	-0.80923
icsd-655706-10-[Cu2Te(HT)]	-0.79794	-0.79977
icsd-185626-01-[Al3Ni2]	-0.78247	-0.78191
icsd-73839-10-[Ni3S2]	-0.77199	-0.7603
icsd-58745-01-[Fe6Ge6Mg]	-0.77174	-0.78486
icsd-625334-01-[Laves(2H)-MgZn2]	-0.75321	-0.7538
icsd-42472-01-[CoO]	-0.75126	-0.7493
icsd-181788-01-[NaCl]	-0.74926	-0.74931
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-0.73119	-0.7313
icsd-246555-10-[Co2Nd]	-0.71157	-0.71169
icsd-169457-01-[ZrH2]	-0.71036	-0.71017
icsd-248490-01-[Pt2Si]	-0.71032	-0.71012
icsd-638227-01-[Fluorite-CaF2]	-0.71032	-0.71013
icsd-424636-01-[MnGa4]	-0.60627	-0.60588
icsd-108762-01-[Hg4Pt]	-0.60627	-0.60588
icsd-639148-01-[NiHg4]	-0.60627	-0.60588

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.393	8.717	8.717	8.717	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
8.8	10.3	10.3	0.0	0.0	0.0
10.3	8.7	10.3	0.0	0.0	0.0
10.3	10.3	8.8	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	3.6	0.0
0.0	0.0	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.737	8.984	3.397	6.955	90.0	90.0	100.9
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
21.1	11.7	17.6	0.0	0.0	0.6
11.7	35.2	3.0	0.0	0.0	-3.4
17.6	3.0	38.7	0.0	0.0	2.9
0.0	0.0	0.0	7.5	1.2	0.0
0.0	0.0	0.0	1.2	13.4	0.0
0.6	-3.4	2.9	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.725	3.913	3.913	6.295	90.0	90.0	120.0
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
10.7	8.7	3.7	0.0	0.0	0.0
8.7	10.7	3.7	0.0	0.0	0.0
3.7	3.7	25.9	0.0	0.0	0.0
0.0	0.0	0.0	5.0	0.0	0.0
0.0	0.0	0.0	0.0	5.0	0.0
0.0	0.0	0.0	0.0	0.0	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.586	7.394	7.394	5.411	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
32.8	14.4	5.8	0.0	0.0	-6.9
14.4	32.8	5.8	0.0	0.0	6.9
5.8	5.8	16.9	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
-6.9	6.9	0.0	0.0	0.0	12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.876	5.733	5.733	11.653	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
24.9	20.4	9.0	0.0	0.0	0.0
20.4	24.9	9.0	0.0	0.0	0.0
9.0	9.0	24.0	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.694	4.471	4.471	4.471	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
10.1	13.9	13.9	0.0	0.0	0.0
13.9	10.1	13.9	0.0	0.0	0.0
13.9	13.9	10.1	0.0	0.0	0.0
0.0	0.0	0.0	5.5	0.0	0.0
0.0	0.0	0.0	0.0	5.5	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.56	5.016	5.016	5.016	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
22.4	10.6	10.6	0.0	0.0	0.0
10.6	22.4	10.6	0.0	0.0	0.0
10.6	10.6	22.4	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.659	5.08	5.08	8.755	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
17.4	2.0	7.0	0.0	0.0	0.0
2.0	17.4	7.0	0.0	0.0	0.0
7.0	7.0	16.6	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	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	55.052	6.909	6.909	18.519	90.0	90.0	85.09
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
21.8	13.2	14.7	0.0	0.0	-1.7
13.2	22.3	14.7	0.0	0.0	-1.2
14.7	14.7	21.7	0.0	0.0	-0.1
0.0	0.0	0.0	2.9	2.2	0.0
0.0	0.0	0.0	2.2	3.2	0.0
-1.7	-1.2	-0.1	0.0	0.0	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.772	7.154	7.154	7.154	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
3.6	-3.7	4.2	0.6	-0.5	1.4
-3.7	-2.7	5.2	-0.4	0.6	2.0
4.2	5.2	3.5	-1.1	0.4	-0.2
0.6	-0.4	-1.1	-38335.4	-2531.8	-9548.9
-0.5	0.6	0.4	-2531.8	-38335.5	0.0
1.4	2.0	-0.2	-9548.9	0.0	-38335.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.399	10.795	10.795	3.553	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
2.8	25.3	1.7	0.0	0.0	0.0
25.3	2.8	1.7	0.0	0.0	0.0
1.7	1.7	10.7	0.0	0.0	0.0
0.0	0.0	0.0	-0.3	0.0	0.0
0.0	0.0	0.0	0.0	-0.3	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.309	7.78	7.78	5.236	90.0	90.0	120.0
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
9.6	8.5	10.7	0.0	0.0	0.0
8.5	9.6	10.7	0.0	0.0	0.0
10.7	10.7	34.4	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	10.4	0.0
0.0	0.0	0.0	0.0	0.0	0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.409	5.183	14.011	13.485	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
15.4	11.7	7.0	0.0	0.0	0.0
11.7	17.2	5.2	0.0	0.0	0.0
7.0	5.2	15.6	0.0	0.0	0.0
0.0	0.0	0.0	2.2	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.237	5.419	5.419	9.855	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
14.1	12.0	9.8	0.0	0.0	0.0
12.0	14.1	9.8	0.0	0.0	0.0
9.8	9.8	28.3	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	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	48.87	8.199	8.199	6.716	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
31.1	9.3	6.2	0.0	0.0	0.0
9.3	31.1	6.2	0.0	0.0	0.0
6.2	6.2	32.9	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	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.003	8.211	8.211	13.429	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
27.4	6.3	3.3	0.0	0.0	0.0
6.3	27.4	3.3	0.0	0.0	0.0
3.3	3.3	29.6	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.028	9.711	12.972	3.363	90.0	90.0	131.91
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
34.6	9.2	10.6	0.0	0.0	0.4
9.2	34.3	9.0	0.0	0.0	1.5
10.6	9.0	25.6	0.0	0.0	7.3
0.0	0.0	0.0	5.2	6.4	0.0
0.0	0.0	0.0	6.4	6.6	0.0
0.4	1.5	7.3	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	60.823	11.549	11.549	4.56	90.0	90.0	90.0
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
20.9	14.3	16.4	0.0	0.0	1.7
14.3	20.9	16.4	0.0	0.0	-1.7
16.4	16.4	21.2	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
1.7	-1.7	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.02	6.612	6.612	10.782	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
26.2	10.2	9.5	0.0	0.0	0.0
10.2	26.2	9.5	0.0	0.0	0.0
9.5	9.5	28.8	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	51.217	7.071	7.071	10.645	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
10.4	3.1	2.1	0.0	0.0	0.0
3.1	10.4	2.1	0.0	0.0	0.0
2.1	2.1	17.5	0.0	0.0	0.0
0.0	0.0	0.0	1177.0	-293.7	0.0
0.0	0.0	0.0	-293.7	1019.2	0.0
0.0	0.0	0.0	0.0	0.0	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	55.111	9.589	9.589	9.589	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
18.1	17.5	17.5	0.0	0.0	0.0
17.5	18.1	17.5	0.0	0.0	0.0
17.5	17.5	18.1	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	50.192	6.708	6.708	7.727	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
21.5	14.6	11.6	-0.1	0.0	0.0
14.6	21.5	11.6	0.1	0.0	0.0
11.6	11.6	16.5	0.0	0.0	0.0
-0.1	0.1	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	-0.1
0.0	0.0	0.0	0.0	-0.1	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	60.463	6.23	6.23	6.23	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
9.3	8.8	8.8	0.0	0.0	0.0
8.8	9.3	8.8	0.0	0.0	0.0
8.8	8.8	9.3	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	3.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.236	3.94	3.94	12.564	90.0	90.0	120.0
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
9.7	7.0	2.8	0.0	0.0	0.0
7.0	9.7	2.8	0.0	0.0	0.0
2.8	2.8	24.6	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	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.205	5.549	5.549	7.848	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
28.5	10.3	16.1	0.0	0.0	0.0
10.3	28.5	16.1	0.0	0.0	0.0
16.1	16.1	22.8	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	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.904	9.983	9.983	4.706	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
23.0	16.4	17.3	0.0	0.0	0.2
16.4	23.0	17.3	0.0	0.0	-0.2
17.3	17.3	24.0	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
0.2	-0.2	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.859	11.497	6.922	8.016	90.0	90.0	122.44
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
14.1	6.0	2.8	0.0	0.0	0.7
6.0	32.4	3.1	0.0	0.0	-12.6
2.8	3.1	43.8	0.0	0.0	-6.8
0.0	0.0	0.0	12.1	-5.5	0.0
0.0	0.0	0.0	-5.5	11.8	0.0
0.7	-12.6	-6.8	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.375	8.448	4.65	9.832	76.32	113.75	105.97
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
17.7	8.9	8.3	0.1	0.6	-3.0
8.9	15.1	9.6	0.3	0.8	3.7
8.3	9.6	21.1	0.6	2.0	-0.6
0.1	0.3	0.6	5.7	0.2	0.1
0.6	0.8	2.0	0.2	6.2	-0.6
-3.0	3.7	-0.6	0.1	-0.6	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.46	8.579	8.579	8.579	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
13.7	8.5	8.5	0.0	0.0	0.0
8.5	13.7	8.5	0.0	0.0	0.0
8.5	8.5	13.7	0.0	0.0	0.0
0.0	0.0	0.0	-1.9	0.0	0.0
0.0	0.0	0.0	0.0	-1.9	0.0
0.0	0.0	0.0	0.0	0.0	-1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.831	7.246	7.246	11.201	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
19.6	7.9	9.3	0.0	0.0	0.0
7.9	19.6	9.3	0.0	0.0	0.0
9.3	9.3	28.0	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
0.0	0.0	0.0	0.0	0.0	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.118	5.104	5.104	19.108	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
22.3	12.7	14.2	0.0	0.0	0.0
12.7	22.3	14.2	0.0	0.0	0.0
14.2	14.2	17.5	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	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.801	3.807	3.807	5.768	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
15.2	6.7	7.5	0.0	0.0	0.0
6.7	15.2	7.5	0.0	0.0	0.0
7.5	7.5	19.5	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.205	7.848	7.848	7.848	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
22.8	16.1	16.1	0.0	0.0	0.0
16.1	22.8	16.1	0.0	0.0	0.0
16.1	16.1	22.8	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