gtinv-203 (Na-Pb-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	Na
0.2	-0.1186	icsd-107998-01-[MoNi4]
0.2	-0.1186	icsd-42773-01-[IrGe4]
0.25	-0.1363	icsd-105191-10-[Al3Ti]
0.25	-0.1363	icsd-420250-10-[LiPd2Tl]
0.4444	-0.1507	icsd-639879-01-[In5In4]
0.5	-0.151	icsd-102712-01-[CoU]
0.5714	-0.1486	icsd-16606-01-[Nb3Te4]
0.75	-0.1141	icsd-640726-10-[CuSmP2]
0.75	-0.1141	icsd-643301-01-[Au3Cd]
0.75	-0.1141	icsd-416747-01-[Al3Zr]
1.0	0.0	Pb

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-58745-01-[Fe6Ge6Mg]	-2.7985	-2.79718
icsd-97006-10-[InMg2]	-2.78395	-2.78389
icsd-105521-10-[Al5W]	-2.73882	-2.73945
icsd-107998-10-[MoNi4]	-2.68453	-2.68473
icsd-150584-10-[Fe13Ge3]	-2.66681	-2.66834
icsd-643301-01-[Au3Cd]	-2.62668	-2.6267
icsd-416747-01-[Al3Zr]	-2.62668	-2.6267
icsd-640726-10-[CuSmP2]	-2.62668	-2.62669
icsd-69199-01-[U3Si]	-2.62623	-2.62604
icsd-609153-01-[AlPt3]	-2.62623	-2.62605
icsd-648572-01-[CuInPt2]	-2.62623	-2.62616
icsd-99787-10-[Fe3Pt]	-2.62623	-2.62616
icsd-181127-10-[Auricupride-AuCu3]	-2.62623	-2.62616
icsd-649037-01-[Ni3Ti]	-2.62244	-2.62223
icsd-420250-01-[LiPd2Tl]	-2.62035	-2.62041
icsd-105191-01-[Al3Ti]	-2.62035	-2.62041
icsd-260285-01-[UCl3]	-2.60849	-2.60882
icsd-104506-01-[Ni3Sn]	-2.60849	-2.60872
icsd-42773-10-[IrGe4]	-2.60408	-2.60459
icsd-648748-10-[Pd4Se]	-2.58004	-2.57904
icsd-189695-01-[CuHg2Ti]	-2.55906	-2.56003
icsd-188260-10-[Heusler-AlCu2Mn]	-2.55906	-2.56003
icsd-167735-10-[Ru2B3]	-2.54906	-2.54916
icsd-155842-10-[Co5Fe11]	-2.51488	-2.51732
icsd-635642-01-[Hg5Mn2]	-2.47959	-2.47973
icsd-16504-01-[CrSi2]	-2.45629	-2.4561
icsd-625334-01-[Laves(2H)-MgZn2]	-2.44005	-2.44008
icsd-246555-10-[Co2Nd]	-2.43833	-2.43911
icsd-611176-01-[Fe2P]	-2.43619	-2.43623
icsd-58607-10-[Au2Ti]	-2.43599	-2.43664
icsd-652553-10-[AlCr2-MoSi2]	-2.43599	-2.43664
icsd-58471-01-[CuZr2]	-2.43598	-2.43666
icsd-610464-10-[PbClF/Cu2Sb]	-2.41623	-2.41554
icsd-69557-10-[CdI2(hP9)]	-2.41303	-2.41197
icsd-161133-10-[Fe2Si(HT)]	-2.41061	-2.41049
icsd-105948-01-[InNi2]	-2.41061	-2.41049
icsd-635208-10-[CoGa3]	-2.40178	-2.40183
icsd-409859-10-[La2Sb]	-2.38497	-2.38495
icsd-108762-10-[Hg4Pt]	-2.38154	-2.38154
icsd-639148-10-[NiHg4]	-2.38154	-2.38154
icsd-424636-10-[MnGa4]	-2.38154	-2.38154
icsd-5258-01-[FeSi2]	-2.37503	-2.37483
icsd-105726-01-[Pd5Ti3]	-2.37131	-2.37267
icsd-59586-01-[Pd5Th3]	-2.36244	-2.36174
icsd-655706-10-[Cu2Te(HT)]	-2.34954	-2.34953
icsd-103995-01-[Ga3Ti2]	-2.3468	-2.34747
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.34462	-2.34441
icsd-629380-10-[Al3Os2]	-2.33736	-2.33861
icsd-659829-01-[Al2Li3]	-2.33093	-2.33049
icsd-30446-01-[Fe2B]	-2.32601	-2.32603
icsd-239-10-[Cu3Se2]	-2.29463	-2.29452
icsd-629406-10-[Cu4Ti3]	-2.26788	-2.26684
icsd-639879-10-[In5In4]	-2.26367	-2.26375
icsd-639227-10-[Si2U3]	-2.24273	-2.24285
icsd-106786-10-[Hg2Pt]	-2.23688	-2.23665
icsd-638227-10-[Fluorite-CaF2]	-2.22902	-2.22902
icsd-248490-10-[Pt2Si]	-2.22902	-2.22883
icsd-169457-10-[ZrH2]	-2.22899	-2.22875
icsd-185626-10-[Al3Ni2]	-2.20127	-2.20111
icsd-102712-01-[CoU]	-2.18892	-2.18887
icsd-611457-01-[NbAs]	-2.18558	-2.18556
icsd-73839-10-[Ni3S2]	-2.18503	-2.18505
icsd-240119-01-[AlLi]	-2.18185	-2.18152
icsd-103775-01-[NaTl]	-2.18185	-2.18168
icsd-106325-01-[BiIn]	-2.17806	-2.17729
icsd-42428-01-[Fe3Pt]	-2.17806	-2.17626
icsd-108707-01-[HgMn]	-2.17806	-2.17626
icsd-59508-01-[AuCu]	-2.17806	-2.17626
icsd-633467-01-[FeSe(tP2)]	-2.17806	-2.17626
icsd-650527-01-[CsCl]	-2.16676	-2.16666
icsd-618295-01-[MoC1-x]	-2.1591	-2.1591
icsd-659856-01-[LiPt]	-2.1363	-2.13605
icsd-644708-01-[WC]	-2.1363	-2.13605
icsd-55492-01-[BaPt]	-2.13495	-2.13589
icsd-262070-01-[AlLi(hP8)]	-2.13361	-2.13266
icsd-16606-01-[Nb3Te4]	-2.13084	-2.132
icsd-635060-01-[Fersilicite-FeSi]	-2.12836	-2.12839
icsd-626692-01-[Nickeline-NiAs]	-2.12002	-2.12098
icsd-168897-01-[LaI]	-2.12002	-2.12097
icsd-611618-01-[TiAs]	-2.11957	-2.12054
icsd-618702-01-[ScTe]	-2.11957	-2.12054
icsd-52294-01-[GeTe(supercell)]	-2.11917	-2.12011
icsd-639037-01-[HgIn]	-2.11917	-2.12011
icsd-659806-01-[GeTe(subcell)]	-2.11917	-2.12011
icsd-100654-01-[BiSe]	-2.11043	-2.111
icsd-639879-01-[In5In4]	-2.07556	-2.07559
icsd-16606-10-[Nb3Te4]	-2.03335	-2.03438
icsd-629406-01-[Cu4Ti3]	-2.0132	-2.01291
icsd-103995-10-[Ga3Ti2]	-1.98198	-1.98189
icsd-659829-10-[Al2Li3]	-1.98013	-1.97983
icsd-639227-01-[Si2U3]	-1.96478	-1.96488
icsd-185626-01-[Al3Ni2]	-1.94699	-1.94688
icsd-105726-10-[Pd5Ti3]	-1.93233	-1.932
icsd-59586-10-[Pd5Th3]	-1.92314	-1.92533
icsd-239-01-[Cu3Se2]	-1.89096	-1.89074
icsd-161109-01-[CoSn]	-1.8706	-1.8705
icsd-58471-10-[CuZr2]	-1.85423	-1.85434
icsd-652553-01-[AlCr2-MoSi2]	-1.85423	-1.85433
icsd-58607-01-[Au2Ti]	-1.85423	-1.85433
icsd-611176-10-[Fe2P]	-1.84873	-1.84872
icsd-181788-01-[NaCl]	-1.83714	-1.83731
icsd-42472-01-[CoO]	-1.83714	-1.83738
icsd-16504-10-[CrSi2]	-1.82362	-1.8236
icsd-30446-10-[Fe2B]	-1.81984	-1.82324
icsd-161133-01-[Fe2Si(HT)]	-1.80879	-1.80873
icsd-105948-10-[InNi2]	-1.80879	-1.80873
icsd-155842-01-[Co5Fe11]	-1.79286	-1.79171
icsd-5258-10-[FeSi2]	-1.79196	-1.79224
icsd-106786-01-[Hg2Pt]	-1.78994	-1.79121
icsd-69557-01-[CdI2(hP9)]	-1.77479	-1.77474
icsd-409859-01-[La2Sb]	-1.75952	-1.75952
icsd-610464-01-[PbClF/Cu2Sb]	-1.75703	-1.7562
icsd-655706-01-[Cu2Te(HT)]	-1.7489	-1.74888
icsd-73839-01-[Ni3S2]	-1.74682	-1.74683
icsd-635642-10-[Hg5Mn2]	-1.73868	-1.73834
icsd-625334-10-[Laves(2H)-MgZn2]	-1.7218	-1.72179
icsd-246555-01-[Co2Nd]	-1.71746	-1.71753
icsd-420250-10-[LiPd2Tl]	-1.69936	-1.69937
icsd-105191-10-[Al3Ti]	-1.69935	-1.69937
icsd-188260-01-[Heusler-AlCu2Mn]	-1.68687	-1.68659
icsd-189695-10-[CuHg2Ti]	-1.68687	-1.68659
icsd-643301-10-[Au3Cd]	-1.67135	-1.67148
icsd-416747-10-[Al3Zr]	-1.67131	-1.67149
icsd-640726-01-[CuSmP2]	-1.67129	-1.67149
icsd-260285-10-[UCl3]	-1.66628	-1.66615
icsd-104506-10-[Ni3Sn]	-1.66628	-1.66614
icsd-649037-10-[Ni3Ti]	-1.66037	-1.65903
icsd-635208-01-[CoGa3]	-1.64933	-1.64789
icsd-99787-01-[Fe3Pt]	-1.64745	-1.64736
icsd-181127-01-[Auricupride-AuCu3]	-1.64745	-1.64735
icsd-609153-10-[AlPt3]	-1.64745	-1.64741
icsd-648572-10-[CuInPt2]	-1.64745	-1.64735
icsd-69199-10-[U3Si]	-1.64729	-1.64729
icsd-248490-01-[Pt2Si]	-1.63612	-1.63604
icsd-638227-01-[Fluorite-CaF2]	-1.63612	-1.63604
icsd-169457-01-[ZrH2]	-1.63612	-1.63604
icsd-107998-01-[MoNi4]	-1.58681	-1.58681
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.58538	-1.5854
icsd-648748-01-[Pd4Se]	-1.57028	-1.57017
icsd-150584-01-[Fe13Ge3]	-1.53774	-1.53748
icsd-42773-01-[IrGe4]	-1.53709	-1.53736
icsd-424636-01-[MnGa4]	-1.52675	-1.52677
icsd-108762-01-[Hg4Pt]	-1.52675	-1.52677
icsd-639148-01-[NiHg4]	-1.52675	-1.52677
icsd-167735-01-[Ru2B3]	-1.50218	-1.50217
icsd-105521-01-[Al5W]	-1.48989	-1.48972
icsd-97006-01-[InMg2]	-1.33627	-1.33617
icsd-58745-10-[Fe6Ge6Mg]	-1.18136	-1.18186

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.018	7.743	7.743	7.743	90.0	90.0	90.0
DFT	29.03	7.744	7.744	7.744	90.0	90.0	90.0

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

1	2	3	4	5	6
35.1	21.7	21.7	0.0	0.0	0.0
21.7	35.1	21.7	0.0	0.0	0.0
21.7	21.7	35.1	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	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.899	5.59	5.59	6.628	90.0	90.0	120.0
DFT	29.882	5.583	5.583	6.641	90.0	90.0	120.0

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

1	2	3	4	5	6
2667.2	1328.5	-12763.4	-1.9	0.0	1319.2
1328.5	32.6	4.7	0.0	0.0	1319.2
-12763.4	4.7	51.7	0.0	0.0	-12768.1
-1.9	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	-1.9
1319.2	1319.2	-12768.1	0.0	-1.9	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.619	3.579	3.579	5.341	90.0	90.0	120.0
DFT	29.744	3.585	3.585	5.343	90.0	90.0	120.0

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

1	2	3	4	5	6
36.3	26.2	1.4	0.0	0.0	0.0
26.2	36.3	1.4	0.0	0.0	0.0
1.4	1.4	82.8	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	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.663	7.634	7.634	5.261	90.0	90.0	90.0
DFT	30.718	7.64	7.64	5.262	90.0	90.0	90.0

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

1	2	3	4	5	6
23.9	13.5	15.0	0.0	0.0	-6.6
13.5	23.9	15.0	0.0	0.0	6.6
15.0	15.0	21.6	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
-6.6	6.6	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.247	4.923	4.923	9.982	90.0	90.0	90.0
DFT	30.214	4.918	4.918	9.992	90.0	90.0	90.0

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

1	2	3	4	5	6
35.4	32.5	26.9	0.0	0.0	0.0
32.5	35.4	26.9	0.0	0.0	0.0
26.9	26.9	54.6	0.0	0.0	0.0
0.0	0.0	0.0	17.7	0.0	0.0
0.0	0.0	0.0	0.0	17.7	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.334	3.841	3.841	3.841	90.0	90.0	90.0
DFT	28.498	3.848	3.848	3.848	90.0	90.0	90.0

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

1	2	3	4	5	6
29.9	21.2	21.2	0.0	0.0	0.0
21.2	29.9	21.2	0.0	0.0	0.0
21.2	21.2	29.9	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.728	4.972	4.972	4.972	90.0	90.0	90.0
DFT	30.754	4.973	4.973	4.973	90.0	90.0	90.0

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

1	2	3	4	5	6
13.1	13.4	13.4	0.0	0.0	0.0
13.4	13.1	13.4	0.0	0.0	0.0
13.4	13.4	13.1	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.051	5.408	3.467	9.296	90.0	90.0	90.0
DFT	30.971	4.332	4.332	9.902	90.0	90.0	90.0

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

1	2	3	4	5	6
26.5	9.9	-0.2	0.0	0.0	0.0
9.9	40.5	8.6	0.0	0.0	0.0
-0.2	8.6	29.1	0.0	0.0	0.0
0.0	0.0	0.0	-6351.0	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	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.219	4.946	4.946	19.761	90.0	90.0	90.0
DFT	30.29	4.938	4.938	19.879	90.0	90.0	90.0

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

1	2	3	4	5	6
37.5	36.4	32.3	0.0	0.0	0.0
36.4	37.5	32.3	0.0	0.0	0.0
32.3	32.3	53.0	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	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.77	6.199	6.199	6.199	90.0	90.0	90.0
DFT	29.658	6.191	6.191	6.191	90.0	90.0	90.0

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

1	2	3	4	5	6
5.5	31.3	31.3	0.0	0.0	0.0
31.3	5.5	31.3	0.0	0.0	0.0
31.3	31.3	5.5	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	-8.6	0.0
0.0	0.0	0.0	0.0	0.0	-8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.891	9.021	9.021	3.796	90.0	90.0	90.0
DFT	31.057	9.058	9.058	3.786	90.0	90.0	90.0

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

1	2	3	4	5	6
32.1	25.2	18.8	0.0	0.0	0.0
25.2	32.1	18.8	0.0	0.0	0.0
18.8	18.8	31.2	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.759	7.03	7.03	5.75	90.0	90.0	120.0
DFT	30.557	7.02	7.02	5.728	90.0	90.0	120.0

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

1	2	3	4	5	6
26.7	20.8	14.1	0.0	0.0	0.0
20.8	26.7	14.1	0.0	0.0	0.0
14.1	14.1	30.3	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	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.438	3.563	16.75	9.483	90.0	90.0	90.0
DFT	31.088	3.619	16.978	9.107	90.0	90.0	90.0

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

1	2	3	4	5	6
37.0	19.7	20.6	0.0	0.0	0.0
19.7	48.1	21.8	0.0	0.0	0.0
20.6	21.8	34.3	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	-4.9	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.048	5.051	5.051	8.009	90.0	90.0	90.0
DFT	33.876	5.119	5.119	7.757	90.0	90.0	90.0

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

1	2	3	4	5	6
36.1	22.4	19.4	0.0	0.0	0.0
22.4	36.1	19.4	0.0	0.0	0.0
19.4	19.4	44.8	0.0	0.0	0.0
0.0	0.0	0.0	-5.3	0.0	0.0
0.0	0.0	0.0	0.0	-5.3	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.386	6.972	6.972	5.774	90.0	90.0	120.0
DFT	30.275	6.953	6.953	5.784	90.0	90.0	120.0

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

1	2	3	4	5	6
40.6	20.4	20.9	0.0	0.0	0.0
20.4	40.6	20.9	0.0	0.0	0.0
20.9	20.9	57.3	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	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.002	6.988	6.988	11.35	90.0	90.0	120.0
DFT	30.291	6.995	6.995	11.437	90.0	90.0	120.0

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

1	2	3	4	5	6
54.9	23.1	24.2	0.0	0.0	0.0
23.1	54.9	24.2	0.0	0.0	0.0
24.2	24.2	69.9	0.0	0.0	0.0
0.0	0.0	0.0	14.7	0.0	0.0
0.0	0.0	0.0	0.0	14.7	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.552	9.282	9.282	3.444	90.0	90.0	120.0
DFT	29.856	9.477	9.477	3.455	90.0	90.0	120.0

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

1	2	3	4	5	6
24.4	-1.6	2.9	0.0	0.0	0.0
-1.6	24.4	2.9	0.0	0.0	0.0
2.9	2.9	36.9	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	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.77	8.009	8.009	4.797	90.0	90.0	90.0
DFT	30.893	7.967	7.967	4.868	90.0	90.0	90.0

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

1	2	3	4	5	6
36.8	22.3	24.2	0.0	0.0	-6.0
22.3	36.8	24.2	0.0	0.0	6.0
24.2	24.2	26.5	0.0	0.0	0.0
0.0	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	17.1	0.0
-6.0	6.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.051	6.568	6.568	9.653	90.0	90.0	120.0
DFT	30.05	6.517	6.517	9.803	90.0	90.0	120.0

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

1	2	3	4	5	6
-2.5	1.0	4154.8	6199.8	10738.4	18295.5
1.0	-3.0	-4092.5	6199.8	10738.4	21042.2
4154.8	-4092.5	33.4	-9300.3	-5368.2	-6095.2
6199.8	6199.8	-9300.3	12407.1	-1660.3	3100.3
10738.4	10738.4	-5368.2	-1660.3	6.4	5368.9
18295.5	21042.2	-6095.2	3100.3	5368.9	-4761.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.081	5.912	5.912	8.945	90.0	90.0	120.0
DFT	30.147	5.913	5.913	8.962	90.0	90.0	120.0

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

1	2	3	4	5	6
65.9	37.7	25.3	0.0	0.0	0.0
37.7	65.9	25.3	0.0	0.0	0.0
25.3	25.3	54.3	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	14.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.557	7.878	7.878	7.878	90.0	90.0	90.0
DFT	30.645	7.885	7.885	7.885	90.0	90.0	90.0

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

1	2	3	4	5	6
12.4	38.6	38.6	0.0	0.0	0.0
38.6	12.4	38.6	0.0	0.0	0.0
38.6	38.6	12.4	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.822	5.548	5.548	6.712	90.0	90.0	120.0
DFT	29.852	5.562	5.562	6.686	90.0	90.0	120.0

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

1	2	3	4	5	6
37.8	23.5	11.5	0.0	0.0	0.0
23.5	37.8	11.5	0.0	0.0	0.0
11.5	11.5	49.3	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	1.3	0.0
0.0	0.0	0.0	0.0	0.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.164	4.941	4.941	4.941	90.0	90.0	90.0
DFT	30.196	4.943	4.943	4.943	90.0	90.0	90.0

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

1	2	3	4	5	6
34.7	22.5	22.5	0.0	0.0	0.0
22.5	34.7	22.5	0.0	0.0	0.0
22.5	22.5	34.7	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.919	3.564	3.564	10.879	90.0	90.0	120.0
DFT	29.817	3.567	3.567	10.825	90.0	90.0	120.0

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

1	2	3	4	5	6
35.1	34.0	5.1	0.0	0.0	0.0
34.0	35.1	5.1	0.0	0.0	0.0
5.1	5.1	62.5	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	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.788	4.899	4.899	9.929	90.0	90.0	90.0
DFT	29.705	4.868	4.868	10.03	90.0	90.0	90.0

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

1	2	3	4	5	6
20.0	16.6	21.0	0.0	0.0	0.0
16.6	20.0	21.0	0.0	0.0	0.0
21.0	21.0	40.8	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	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.014	9.36	9.36	3.426	90.0	90.0	90.0
DFT	30.003	9.338	9.338	3.44	90.0	90.0	90.0

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

1	2	3	4	5	6
33.7	24.8	22.7	0.0	0.0	0.0
24.8	33.7	22.7	0.0	0.0	0.0
22.7	22.7	41.9	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	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.656	6.702	6.702	10.383	90.0	90.0	120.0
DFT	33.928	6.629	6.629	10.697	90.0	90.0	120.0

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

1	2	3	4	5	6
50.9	32.4	26.5	0.0	0.0	0.0
32.4	50.9	26.5	0.0	0.0	0.0
26.5	26.5	47.9	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	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.683	5.995	5.946	8.865	84.09	101.79	120.27
DFT	29.795	5.926	5.926	8.817	90.0	90.0	120.0

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

1	2	3	4	5	6
43.4	12.6	9.9	0.0	-3.3	0.0
12.6	34.7	6.5	0.0	1.8	0.0
9.9	6.5	30.1	0.0	-0.8	0.0
0.0	0.0	0.0	6.6	0.0	2.1
-3.3	1.8	-0.8	0.0	8.7	0.0
0.0	0.0	0.0	2.1	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.923	7.823	7.823	7.823	90.0	90.0	90.0
DFT	29.912	7.822	7.822	7.822	90.0	90.0	90.0

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

1	2	3	4	5	6
26.5	30.2	30.2	0.0	0.0	0.0
30.2	26.5	30.2	0.0	0.0	0.0
30.2	30.2	26.5	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	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.696	6.984	6.984	11.627	90.0	90.0	120.0
DFT	30.538	7.001	7.001	11.512	90.0	90.0	120.0

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

1	2	3	4	5	6
32.7	21.5	16.4	0.0	0.0	0.0
21.5	32.7	16.4	0.0	0.0	0.0
16.4	16.4	35.7	0.0	0.0	0.0
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
0.0	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.346	4.94	4.94	19.894	90.0	90.0	90.0
DFT	30.179	4.845	4.845	20.573	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	18.1	20.4	0.0	0.0	0.0
18.1	16.1	20.4	0.0	0.0	0.0
20.4	20.4	34.8	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.992	3.426	3.426	4.941	90.0	90.0	90.0
DFT	28.974	3.423	3.423	4.944	90.0	90.0	90.0

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

1	2	3	4	5	6
54.0	14.6	15.5	0.0	0.0	0.0
14.6	54.0	15.5	0.0	0.0	0.0
15.5	15.5	60.3	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	13.3	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.569	7.792	7.792	7.792	90.0	90.0	90.0
DFT	29.863	7.818	7.818	7.818	90.0	90.0	90.0

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

1	2	3	4	5	6
19.9	18.4	18.4	0.0	0.0	0.0
18.4	19.9	18.4	0.0	0.0	0.0
18.4	18.4	19.9	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	15.9