gtinv-598 (Li-Ca-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	Li
0.3333	-0.0177	icsd-625334-10-[Laves(2H)-MgZn2]
1.0	0.0	Ca

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-97006-10-[InMg2]	-1.84756	-1.84724
icsd-107998-10-[MoNi4]	-1.8379	-1.83808
icsd-105521-10-[Al5W]	-1.80774	-1.80778
icsd-167735-10-[Ru2B3]	-1.80582	-1.80581
icsd-30446-01-[Fe2B]	-1.80229	-1.80262
icsd-58607-10-[Au2Ti]	-1.80033	-1.8
icsd-652553-10-[AlCr2-MoSi2]	-1.80032	-1.79999
icsd-58471-01-[CuZr2]	-1.8003	-1.79999
icsd-648748-10-[Pd4Se]	-1.79943	-1.79932
icsd-150584-10-[Fe13Ge3]	-1.79708	-1.79759
icsd-105726-01-[Pd5Ti3]	-1.78738	-1.78774
icsd-649037-01-[Ni3Ti]	-1.78076	-1.77961
icsd-609153-01-[AlPt3]	-1.78051	-1.78024
icsd-181127-10-[Auricupride-AuCu3]	-1.78043	-1.78023
icsd-99787-10-[Fe3Pt]	-1.78043	-1.78023
icsd-648572-01-[CuInPt2]	-1.78043	-1.78023
icsd-69199-01-[U3Si]	-1.78038	-1.78022
icsd-629380-10-[Al3Os2]	-1.78019	-1.7798
icsd-42773-10-[IrGe4]	-1.77908	-1.77852
icsd-611176-01-[Fe2P]	-1.77903	-1.77835
icsd-260285-01-[UCl3]	-1.77883	-1.7792
icsd-104506-01-[Ni3Sn]	-1.77881	-1.77919
icsd-639227-10-[Si2U3]	-1.77656	-1.77662
icsd-640726-10-[CuSmP2]	-1.77453	-1.77497
icsd-416747-01-[Al3Zr]	-1.77452	-1.77497
icsd-643301-01-[Au3Cd]	-1.7745	-1.77496
icsd-629406-10-[Cu4Ti3]	-1.77027	-1.77011
icsd-420250-01-[LiPd2Tl]	-1.76823	-1.76769
icsd-105191-01-[Al3Ti]	-1.76823	-1.76769
icsd-103995-01-[Ga3Ti2]	-1.76568	-1.76594
icsd-161133-10-[Fe2Si(HT)]	-1.76471	-1.76496
icsd-105948-01-[InNi2]	-1.76469	-1.76496
icsd-155842-10-[Co5Fe11]	-1.76449	-1.76596
icsd-189695-01-[CuHg2Ti]	-1.76031	-1.75722
icsd-188260-10-[Heusler-AlCu2Mn]	-1.7603	-1.75722
icsd-639879-10-[In5In4]	-1.75154	-1.75129
icsd-106325-01-[BiIn]	-1.74889	-1.74889
icsd-42428-01-[Fe3Pt]	-1.74885	-1.74878
icsd-650527-01-[CsCl]	-1.74884	-1.74877
icsd-102712-01-[CoU]	-1.74884	-1.74878
icsd-633467-01-[FeSe(tP2)]	-1.74883	-1.74876
icsd-108707-01-[HgMn]	-1.74883	-1.74876
icsd-59508-01-[AuCu]	-1.74883	-1.74876
icsd-635208-10-[CoGa3]	-1.73663	-1.73847
icsd-69557-10-[CdI2(hP9)]	-1.73202	-1.73193
icsd-409859-10-[La2Sb]	-1.73016	-1.73052
icsd-610464-10-[PbClF/Cu2Sb]	-1.72949	-1.72895
icsd-625334-10-[Laves(2H)-MgZn2]	-1.72725	-1.72756
icsd-629406-01-[Cu4Ti3]	-1.7268	-1.72669
icsd-246555-01-[Co2Nd]	-1.72553	-1.72533
icsd-16504-01-[CrSi2]	-1.71975	-1.71918
icsd-629380-01-[Al3Os2]	-1.71489	-1.71488
icsd-639879-01-[In5In4]	-1.71405	-1.71428
icsd-59586-01-[Pd5Th3]	-1.71368	-1.71291
icsd-58745-01-[Fe6Ge6Mg]	-1.71193	-1.71617
icsd-103995-10-[Ga3Ti2]	-1.70951	-1.70934
icsd-105726-10-[Pd5Ti3]	-1.70776	-1.70762
icsd-635060-01-[Fersilicite-FeSi]	-1.69866	-1.69895
icsd-58471-10-[CuZr2]	-1.69685	-1.69693
icsd-652553-01-[AlCr2-MoSi2]	-1.69684	-1.69694
icsd-58607-01-[Au2Ti]	-1.69684	-1.69695
icsd-105636-01-[PbU]	-1.69386	-1.69388
icsd-611457-01-[NbAs]	-1.69343	-1.69383
icsd-618295-01-[MoC1-x]	-1.68805	-1.68814
icsd-16606-10-[Nb3Te4]	-1.68717	-1.68738
icsd-635642-01-[Hg5Mn2]	-1.68646	-1.68995
icsd-409859-01-[La2Sb]	-1.68178	-1.68171
icsd-59586-10-[Pd5Th3]	-1.68132	-1.68116
icsd-610464-01-[PbClF/Cu2Sb]	-1.67921	-1.67905
icsd-659829-01-[Al2Li3]	-1.67779	-1.67714
icsd-239-10-[Cu3Se2]	-1.67686	-1.67689
icsd-16606-01-[Nb3Te4]	-1.67639	-1.67699
icsd-185626-10-[Al3Ni2]	-1.67029	-1.67057
icsd-659829-10-[Al2Li3]	-1.66477	-1.66385
icsd-644708-01-[WC]	-1.65584	-1.65553
icsd-659856-01-[LiPt]	-1.65584	-1.65553
icsd-100654-01-[BiSe]	-1.65381	-1.65368
icsd-104506-10-[Ni3Sn]	-1.65049	-1.65046
icsd-55492-01-[BaPt]	-1.65049	-1.65052
icsd-260285-10-[UCl3]	-1.65046	-1.65046
icsd-155842-01-[Co5Fe11]	-1.65026	-1.64998
icsd-16504-10-[CrSi2]	-1.65026	-1.64989
icsd-168897-01-[LaI]	-1.65004	-1.64975
icsd-626692-01-[Nickeline-NiAs]	-1.65003	-1.64975
icsd-107998-01-[MoNi4]	-1.64945	-1.64953
icsd-5258-01-[FeSi2]	-1.64758	-1.64726
icsd-618702-01-[ScTe]	-1.64695	-1.64697
icsd-611618-01-[TiAs]	-1.64685	-1.64697
icsd-105948-10-[InNi2]	-1.64533	-1.64476
icsd-161133-01-[Fe2Si(HT)]	-1.64529	-1.64476
icsd-659806-01-[GeTe(subcell)]	-1.64444	-1.6443
icsd-639037-01-[HgIn]	-1.64444	-1.6443
icsd-52294-01-[GeTe(supercell)]	-1.64444	-1.6443
icsd-649037-10-[Ni3Ti]	-1.6378	-1.63937
icsd-420250-10-[LiPd2Tl]	-1.63765	-1.63732
icsd-105191-10-[Al3Ti]	-1.63763	-1.63732
icsd-239-01-[Cu3Se2]	-1.63517	-1.63513
icsd-416747-10-[Al3Zr]	-1.63474	-1.63605
icsd-640726-01-[CuSmP2]	-1.63474	-1.63605
icsd-643301-10-[Au3Cd]	-1.63474	-1.63604
icsd-189695-10-[CuHg2Ti]	-1.63423	-1.63432
icsd-188260-01-[Heusler-AlCu2Mn]	-1.63423	-1.63432
icsd-150584-01-[Fe13Ge3]	-1.6334	-1.63343
icsd-648748-01-[Pd4Se]	-1.63225	-1.63195
icsd-106786-10-[Hg2Pt]	-1.62799	-1.62848
icsd-30446-10-[Fe2B]	-1.62749	-1.62738
icsd-240119-01-[AlLi]	-1.62617	-1.62612
icsd-103775-01-[NaTl]	-1.6261	-1.62598
icsd-69199-10-[U3Si]	-1.62439	-1.62425
icsd-99787-01-[Fe3Pt]	-1.62434	-1.62408
icsd-648572-10-[CuInPt2]	-1.62434	-1.62408
icsd-181127-01-[Auricupride-AuCu3]	-1.62434	-1.62408
icsd-609153-10-[AlPt3]	-1.62434	-1.62412
icsd-161109-01-[CoSn]	-1.61662	-1.6164
icsd-105521-01-[Al5W]	-1.61136	-1.61142
icsd-58745-10-[Fe6Ge6Mg]	-1.60677	-1.60585
icsd-611176-10-[Fe2P]	-1.60067	-1.60257
icsd-69557-01-[CdI2(hP9)]	-1.59879	-1.59899
icsd-248490-10-[Pt2Si]	-1.59633	-1.59646
icsd-169457-10-[ZrH2]	-1.59632	-1.59648
icsd-638227-10-[Fluorite-CaF2]	-1.59629	-1.59641
icsd-106786-01-[Hg2Pt]	-1.59231	-1.59231
icsd-42773-01-[IrGe4]	-1.59101	-1.5909
icsd-639227-01-[Si2U3]	-1.58036	-1.58014
icsd-97006-01-[InMg2]	-1.5748	-1.57504
icsd-167735-01-[Ru2B3]	-1.57477	-1.57454
icsd-108762-10-[Hg4Pt]	-1.563	-1.56335
icsd-639148-10-[NiHg4]	-1.563	-1.56335
icsd-424636-10-[MnGa4]	-1.563	-1.56335
icsd-181788-01-[NaCl]	-1.54282	-1.5427
icsd-42472-01-[CoO]	-1.54282	-1.54272
icsd-635642-10-[Hg5Mn2]	-1.54077	-1.54004
icsd-5258-10-[FeSi2]	-1.52917	-1.52916
icsd-262070-01-[AlLi(hP8)]	-1.52313	-1.52312
icsd-655706-10-[Cu2Te(HT)]	-1.51112	-1.51113
icsd-246555-10-[Co2Nd]	-1.49065	-1.49097
icsd-625334-01-[Laves(2H)-MgZn2]	-1.49015	-1.49033
icsd-73839-01-[Ni3S2]	-1.47349	-1.47392
icsd-185626-01-[Al3Ni2]	-1.47309	-1.47338
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.46958	-1.46961
icsd-655706-01-[Cu2Te(HT)]	-1.462	-1.46197
icsd-635208-01-[CoGa3]	-1.38494	-1.38523
icsd-73839-10-[Ni3S2]	-1.38045	-1.38013
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.30333	-1.30392
icsd-169457-01-[ZrH2]	-1.28116	-1.28129
icsd-248490-01-[Pt2Si]	-1.28099	-1.2811
icsd-638227-01-[Fluorite-CaF2]	-1.28098	-1.2812
icsd-108762-01-[Hg4Pt]	-1.11103	-1.1109
icsd-424636-01-[MnGa4]	-1.11103	-1.1109
icsd-639148-01-[NiHg4]	-1.11103	-1.11089

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.448	7.954	7.954	7.954	90.0	90.0	90.0
DFT	31.234	7.936	7.936	7.936	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	13.6	13.6	0.0	0.0	0.0
13.6	29.0	13.6	0.0	0.0	0.0
13.6	13.6	29.0	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 (InNi2(B82)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.708	6.372	6.372	6.39	90.0	90.0	140.16
DFT	28.413	5.509	5.509	6.487	90.0	90.0	120.0

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

1	2	3	4	5	6
25.3	9.9	6.1	0.0	0.0	4.4
9.9	23.4	11.1	0.0	0.0	-5.2
6.1	11.1	28.5	0.0	0.0	2.1
0.0	0.0	0.0	10.1	1.6	0.0
0.0	0.0	0.0	1.6	6.2	0.0
4.4	-5.2	2.1	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.497	3.789	3.789	5.389	90.0	90.0	120.0
DFT	33.515	3.787	3.787	5.396	90.0	90.0	120.0

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

1	2	3	4	5	6
21.6	16.4	10.8	0.0	0.0	0.0
16.4	21.6	10.8	0.0	0.0	0.0
10.8	10.8	21.2	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	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.709	8.143	8.143	3.726	90.0	90.0	90.0
DFT	24.638	8.168	8.168	3.693	90.0	90.0	90.0

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

1	2	3	4	5	6
22.5	6.9	12.0	0.0	0.0	1.8
6.9	22.5	12.0	0.0	0.0	-1.8
12.0	12.0	19.2	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
1.8	-1.8	0.0	0.0	0.0	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.46	5.243	5.243	10.902	90.0	90.0	90.0
DFT	37.636	5.246	5.246	10.94	90.0	90.0	90.0

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

1	2	3	4	5	6
12.7	22.0	14.5	0.0	0.0	0.0
22.0	12.7	14.5	0.0	0.0	0.0
14.5	14.5	24.9	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.448	3.977	3.977	3.977	90.0	90.0	90.0
DFT	31.212	3.967	3.967	3.967	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	13.6	13.6	0.0	0.0	0.0
13.6	29.0	13.6	0.0	0.0	0.0
13.6	13.6	29.0	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	27.116	4.769	4.769	4.769	90.0	90.0	90.0
DFT	27.061	4.766	4.766	4.766	90.0	90.0	90.0

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

1	2	3	4	5	6
16.6	14.0	14.0	0.0	0.0	0.0
14.0	16.6	14.0	0.0	0.0	0.0
14.0	14.0	16.6	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.173	4.509	4.509	8.313	90.0	90.0	90.0
DFT	28.077	4.526	4.526	8.223	90.0	90.0	90.0

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

1	2	3	4	5	6
16.3	18.8	12.3	0.0	0.0	0.0
18.8	16.3	12.3	0.0	0.0	0.0
12.3	12.3	22.6	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.404	5.277	5.277	21.488	90.0	90.0	90.0
DFT	37.493	5.254	5.254	21.733	90.0	90.0	90.0

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

1	2	3	4	5	6
16.9	17.9	15.0	0.0	0.0	0.0
17.9	16.9	15.0	0.0	0.0	0.0
15.0	15.0	20.3	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.376	6.374	6.374	6.374	90.0	90.0	90.0
DFT	31.839	6.339	6.339	6.339	90.0	90.0	90.0

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

1	2	3	4	5	6
26.7	14.3	14.3	0.0	0.0	0.0
14.3	26.7	14.3	0.0	0.0	0.0
14.3	14.3	26.7	0.0	0.0	0.0
0.0	0.0	0.0	-1.6	0.0	0.0
0.0	0.0	0.0	0.0	-1.6	0.0
0.0	0.0	0.0	0.0	0.0	-1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.714	9.129	9.129	3.805	90.0	90.0	90.0
DFT	31.385	9.037	9.037	3.843	90.0	90.0	90.0

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

1	2	3	4	5	6
-10.5	46.2	9.7	0.0	0.0	0.0
46.2	-10.5	9.7	0.0	0.0	0.0
9.7	9.7	28.5	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
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.065	7.088	6.482	5.104	90.0	90.0	117.21
DFT	26.204	6.787	6.787	5.254	90.0	90.0	120.0

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

1	2	3	4	5	6
20.1	13.6	13.9	0.0	0.0	0.6
13.6	22.8	9.9	0.0	0.0	-2.5
13.9	9.9	25.5	0.0	0.0	2.8
0.0	0.0	0.0	5.3	1.1	0.0
0.0	0.0	0.0	1.1	6.9	0.0
0.6	-2.5	2.8	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.471	4.17	16.286	9.403	90.0	90.0	90.0
DFT	36.0	4.107	16.574	9.519	90.0	90.0	90.0

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

1	2	3	4	5	6
24.6	19.9	19.9	0.0	0.0	0.0
19.9	25.1	14.3	0.0	0.0	0.0
19.9	14.3	25.1	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	13.6	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.981	4.92	4.92	8.917	90.0	90.0	90.0
DFT	36.159	4.933	4.933	8.916	90.0	90.0	90.0

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

1	2	3	4	5	6
16.7	21.0	10.2	0.0	0.0	0.0
21.0	16.7	10.2	0.0	0.0	0.0
10.2	10.2	31.8	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	20.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.008	7.572	7.572	5.963	90.0	90.0	120.0
DFT	37.366	7.506	7.506	6.127	90.0	90.0	120.0

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

1	2	3	4	5	6
23.8	21.3	11.8	0.0	0.0	0.0
21.3	23.8	11.8	0.0	0.0	0.0
11.8	11.8	27.6	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.262	7.513	7.513	12.198	90.0	90.0	120.0
DFT	37.531	7.517	7.517	12.273	90.0	90.0	120.0

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

1	2	3	4	5	6
26.0	19.1	7.3	0.0	0.0	0.0
19.1	26.0	7.3	0.0	0.0	0.0
7.3	7.3	35.2	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.606	8.284	8.284	3.824	103.35	103.35	87.65
DFT	28.091	9.075	9.075	3.544	90.0	90.0	120.0

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

1	2	3	4	5	6
28.1	6.6	9.7	-0.5	-0.9	0.3
6.6	28.0	9.7	-0.8	-0.5	0.7
9.7	9.7	24.7	1.5	1.6	-0.5
-0.5	-0.8	1.5	10.3	-1.1	-0.8
-0.9	-0.5	1.6	-1.1	10.2	0.5
0.3	0.7	-0.5	-0.8	0.5	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.804	9.705	9.705	4.014	90.0	90.0	90.0
DFT	38.015	9.747	9.747	4.002	90.0	90.0	90.0

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

1	2	3	4	5	6
32.4	13.0	15.4	0.0	0.0	6.4
13.0	32.4	15.4	0.0	0.0	-6.4
15.4	15.4	31.7	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
6.4	-6.4	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.529	6.146	6.146	10.097	90.0	90.0	120.0
DFT	27.585	6.166	6.166	10.055	90.0	90.0	120.0

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

1	2	3	4	5	6
26.7	11.0	10.1	0.0	0.0	0.0
11.0	26.7	10.1	0.0	0.0	0.0
10.1	10.1	30.5	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.048	6.393	6.393	9.165	90.0	90.0	120.0
DFT	36.111	6.387	6.387	9.198	90.0	90.0	120.0

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

1	2	3	4	5	6
26.3	17.8	5.6	0.0	0.0	0.0
17.8	26.3	5.6	0.0	0.0	0.0
5.6	5.6	36.1	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	-8.1	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.985	8.396	8.396	8.396	90.0	90.0	90.0
DFT	37.532	8.437	8.437	8.437	90.0	90.0	90.0

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

1	2	3	4	5	6
19.8	20.7	20.7	0.0	0.0	0.0
20.7	19.8	20.7	0.0	0.0	0.0
20.7	20.7	19.8	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	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.524	5.815	5.815	7.278	90.0	90.0	120.0
DFT	35.532	5.839	5.839	7.22	90.0	90.0	120.0

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

1	2	3	4	5	6
29.2	22.8	10.3	0.0	0.0	0.0
22.8	29.2	10.3	0.0	0.0	0.0
10.3	10.3	34.3	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.594	5.318	5.318	5.318	90.0	90.0	90.0
DFT	37.353	5.306	5.306	5.306	90.0	90.0	90.0

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

1	2	3	4	5	6
19.7	15.5	15.5	0.0	0.0	0.0
15.5	19.7	15.5	0.0	0.0	0.0
15.5	15.5	19.7	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	15.2	0.0
0.0	0.0	0.0	0.0	0.0	15.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.556	3.787	3.787	10.806	90.0	90.0	120.0
DFT	33.838	3.787	3.787	10.897	90.0	90.0	120.0

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

1	2	3	4	5	6
17.7	14.6	10.1	0.0	0.0	0.0
14.6	17.7	10.1	0.0	0.0	0.0
10.1	10.1	24.2	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	1.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.362	4.68	4.68	9.63	90.0	90.0	90.0
DFT	26.252	4.61	4.61	9.88	90.0	90.0	90.0

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

1	2	3	4	5	6
11.2	20.5	14.2	0.0	0.0	0.0
20.5	11.2	14.2	0.0	0.0	0.0
14.2	14.2	20.6	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	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.867	8.974	8.974	4.206	90.0	90.0	90.0
DFT	33.672	8.969	8.969	4.185	90.0	90.0	90.0

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

1	2	3	4	5	6
30.0	13.7	18.8	0.0	0.0	0.0
13.7	30.0	18.8	0.0	0.0	0.0
18.8	18.8	24.5	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	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.501	6.536	6.536	11.839	90.0	90.0	120.0
DFT	42.546	7.171	7.171	11.464	90.0	90.0	120.0

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

1	2	3	4	5	6
19.3	16.0	9.4	0.0	0.0	0.0
16.0	19.3	9.4	0.0	0.0	0.0
9.4	9.4	29.3	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.454	5.891	5.891	8.521	90.0	90.0	120.0
DFT	28.245	5.878	5.878	8.495	90.0	90.0	120.0

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

1	2	3	4	5	6
21.9	12.9	4.1	0.0	0.0	0.0
12.9	21.9	4.1	0.0	0.0	0.0
4.1	4.1	28.7	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	-0.8	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.631	8.052	8.052	8.052	90.0	90.0	90.0
DFT	32.314	8.026	8.026	8.026	90.0	90.0	90.0

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

1	2	3	4	5	6
13.4	16.4	16.4	0.0	0.0	0.0
16.4	13.4	16.4	0.0	0.0	0.0
16.4	16.4	13.4	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.185	6.754	6.754	10.607	90.0	90.0	120.0
DFT	26.589	6.818	6.818	10.568	90.0	90.0	120.0

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

1	2	3	4	5	6
23.8	14.2	8.6	0.0	0.0	0.0
14.2	23.8	8.6	0.0	0.0	0.0
8.6	8.6	25.0	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.57	4.804	4.804	18.422	90.0	90.0	90.0
DFT	26.451	4.82	4.82	18.219	90.0	90.0	90.0

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

1	2	3	4	5	6
16.4	16.4	16.0	0.0	0.0	0.0
16.4	16.4	16.0	0.0	0.0	0.0
16.0	16.0	18.6	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	9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.448	3.977	3.977	3.977	90.0	90.0	90.0
DFT	31.219	3.961	3.961	3.98	90.0	90.0	90.0

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

1	2	3	4	5	6
29.0	13.6	13.6	0.0	0.0	0.0
13.6	29.0	13.6	0.0	0.0	0.0
13.6	13.6	29.0	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	25.917	7.457	7.457	7.457	90.0	90.0	90.0
DFT	26.282	7.492	7.492	7.492	90.0	90.0	90.0

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

1	2	3	4	5	6
18.3	16.5	16.5	0.0	0.0	0.0
16.5	18.3	16.5	0.0	0.0	0.0
16.5	16.5	18.3	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	6.2