gtinv-257 (Mg-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	Mg
0.3333	-0.1241	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]	-1.8528	-1.85207
icsd-150584-10-[Fe13Ge3]	-1.82968	-1.82927
icsd-58607-10-[Au2Ti]	-1.82943	-1.82919
icsd-652553-10-[AlCr2-MoSi2]	-1.82943	-1.82919
icsd-58471-01-[CuZr2]	-1.82938	-1.82913
icsd-105521-10-[Al5W]	-1.8279	-1.82788
icsd-260285-01-[UCl3]	-1.82347	-1.82326
icsd-104506-01-[Ni3Sn]	-1.82346	-1.82324
icsd-69199-01-[U3Si]	-1.82266	-1.82257
icsd-99787-10-[Fe3Pt]	-1.82265	-1.82259
icsd-181127-10-[Auricupride-AuCu3]	-1.82265	-1.82259
icsd-648572-01-[CuInPt2]	-1.82265	-1.82259
icsd-609153-01-[AlPt3]	-1.82264	-1.82255
icsd-107998-10-[MoNi4]	-1.82191	-1.82209
icsd-105726-01-[Pd5Ti3]	-1.82133	-1.82097
icsd-649037-01-[Ni3Ti]	-1.82038	-1.82066
icsd-640726-10-[CuSmP2]	-1.81783	-1.81952
icsd-643301-01-[Au3Cd]	-1.81782	-1.81952
icsd-416747-01-[Al3Zr]	-1.81777	-1.81952
icsd-629380-10-[Al3Os2]	-1.81658	-1.81675
icsd-30446-01-[Fe2B]	-1.81414	-1.81442
icsd-189695-01-[CuHg2Ti]	-1.80817	-1.80931
icsd-188260-10-[Heusler-AlCu2Mn]	-1.80817	-1.80931
icsd-420250-01-[LiPd2Tl]	-1.80742	-1.80698
icsd-105191-01-[Al3Ti]	-1.80663	-1.80696
icsd-105948-01-[InNi2]	-1.80525	-1.80513
icsd-161133-10-[Fe2Si(HT)]	-1.80525	-1.80513
icsd-155842-10-[Co5Fe11]	-1.80344	-1.80081
icsd-167735-10-[Ru2B3]	-1.80193	-1.80175
icsd-103995-01-[Ga3Ti2]	-1.80085	-1.80055
icsd-611176-01-[Fe2P]	-1.8008	-1.79803
icsd-42773-10-[IrGe4]	-1.79685	-1.79486
icsd-650527-01-[CsCl]	-1.79532	-1.79522
icsd-42428-01-[Fe3Pt]	-1.79532	-1.79523
icsd-102712-01-[CoU]	-1.79529	-1.79522
icsd-108707-01-[HgMn]	-1.79525	-1.79515
icsd-59508-01-[AuCu]	-1.79525	-1.79515
icsd-633467-01-[FeSe(tP2)]	-1.79525	-1.79515
icsd-106325-01-[BiIn]	-1.79521	-1.79504
icsd-648748-10-[Pd4Se]	-1.79197	-1.79188
icsd-639879-10-[In5In4]	-1.78648	-1.78635
icsd-639227-10-[Si2U3]	-1.78473	-1.78465
icsd-629406-10-[Cu4Ti3]	-1.78343	-1.7839
icsd-59586-01-[Pd5Th3]	-1.77504	-1.775
icsd-16504-01-[CrSi2]	-1.76585	-1.7657
icsd-625334-10-[Laves(2H)-MgZn2]	-1.76524	-1.76533
icsd-246555-01-[Co2Nd]	-1.76253	-1.76294
icsd-639879-01-[In5In4]	-1.74932	-1.74922
icsd-659829-01-[Al2Li3]	-1.74423	-1.74711
icsd-635642-01-[Hg5Mn2]	-1.74053	-1.73976
icsd-409859-10-[La2Sb]	-1.74022	-1.74028
icsd-610464-10-[PbClF/Cu2Sb]	-1.73966	-1.73962
icsd-635208-10-[CoGa3]	-1.73932	-1.74013
icsd-629380-01-[Al3Os2]	-1.73729	-1.73721
icsd-69557-10-[CdI2(hP9)]	-1.73519	-1.73536
icsd-103995-10-[Ga3Ti2]	-1.73185	-1.732
icsd-240119-01-[AlLi]	-1.73157	-1.73157
icsd-103775-01-[NaTl]	-1.73157	-1.73144
icsd-618295-01-[MoC1-x]	-1.73131	-1.73134
icsd-629406-01-[Cu4Ti3]	-1.72788	-1.728
icsd-105726-10-[Pd5Ti3]	-1.72229	-1.72256
icsd-611457-01-[NbAs]	-1.70979	-1.70979
icsd-105636-01-[PbU]	-1.70937	-1.70981
icsd-185626-10-[Al3Ni2]	-1.70804	-1.70745
icsd-16606-10-[Nb3Te4]	-1.70575	-1.70429
icsd-58471-10-[CuZr2]	-1.69953	-1.69933
icsd-652553-01-[AlCr2-MoSi2]	-1.69952	-1.69933
icsd-58607-01-[Au2Ti]	-1.69951	-1.69933
icsd-659829-10-[Al2Li3]	-1.69522	-1.69561
icsd-58745-01-[Fe6Ge6Mg]	-1.69332	-1.69986
icsd-635060-01-[Fersilicite-FeSi]	-1.69144	-1.69127
icsd-5258-01-[FeSi2]	-1.68494	-1.68496
icsd-239-10-[Cu3Se2]	-1.68434	-1.68434
icsd-409859-01-[La2Sb]	-1.66149	-1.6614
icsd-260285-10-[UCl3]	-1.66146	-1.66164
icsd-104506-10-[Ni3Sn]	-1.66145	-1.6616
icsd-105191-10-[Al3Ti]	-1.66096	-1.66096
icsd-420250-10-[LiPd2Tl]	-1.66095	-1.66096
icsd-188260-01-[Heusler-AlCu2Mn]	-1.66093	-1.66082
icsd-189695-10-[CuHg2Ti]	-1.66093	-1.66082
icsd-610464-01-[PbClF/Cu2Sb]	-1.65911	-1.659
icsd-155842-01-[Co5Fe11]	-1.65782	-1.65849
icsd-16606-01-[Nb3Te4]	-1.65721	-1.65301
icsd-168897-01-[LaI]	-1.6567	-1.65677
icsd-626692-01-[Nickeline-NiAs]	-1.6567	-1.65677
icsd-618702-01-[ScTe]	-1.65525	-1.65517
icsd-611618-01-[TiAs]	-1.65524	-1.65516
icsd-105948-10-[InNi2]	-1.6551	-1.65506
icsd-161133-01-[Fe2Si(HT)]	-1.65509	-1.65506
icsd-59586-10-[Pd5Th3]	-1.65493	-1.6548
icsd-644708-01-[WC]	-1.65476	-1.65451
icsd-659856-01-[LiPt]	-1.65476	-1.65451
icsd-52294-01-[GeTe(supercell)]	-1.654	-1.65407
icsd-639037-01-[HgIn]	-1.654	-1.65407
icsd-659806-01-[GeTe(subcell)]	-1.65399	-1.65407
icsd-55492-01-[BaPt]	-1.65082	-1.65065
icsd-100654-01-[BiSe]	-1.64828	-1.64825
icsd-649037-10-[Ni3Ti]	-1.64619	-1.64644
icsd-106786-10-[Hg2Pt]	-1.64527	-1.64528
icsd-648572-10-[CuInPt2]	-1.6418	-1.6418
icsd-181127-01-[Auricupride-AuCu3]	-1.6418	-1.6418
icsd-609153-10-[AlPt3]	-1.6418	-1.64188
icsd-99787-01-[Fe3Pt]	-1.64178	-1.64178
icsd-69199-10-[U3Si]	-1.64167	-1.64178
icsd-16504-10-[CrSi2]	-1.64126	-1.64129
icsd-640726-01-[CuSmP2]	-1.63724	-1.63715
icsd-416747-10-[Al3Zr]	-1.63723	-1.63715
icsd-643301-10-[Au3Cd]	-1.6372	-1.63714
icsd-161109-01-[CoSn]	-1.61015	-1.6099
icsd-150584-01-[Fe13Ge3]	-1.61009	-1.60999
icsd-107998-01-[MoNi4]	-1.60473	-1.60469
icsd-638227-10-[Fluorite-CaF2]	-1.59546	-1.59539
icsd-248490-10-[Pt2Si]	-1.59543	-1.5954
icsd-169457-10-[ZrH2]	-1.59542	-1.59537
icsd-611176-10-[Fe2P]	-1.57529	-1.57549
icsd-105521-01-[Al5W]	-1.56884	-1.56918
icsd-424636-10-[MnGa4]	-1.56655	-1.56649
icsd-108762-10-[Hg4Pt]	-1.56655	-1.56649
icsd-639148-10-[NiHg4]	-1.56655	-1.56649
icsd-69557-01-[CdI2(hP9)]	-1.56056	-1.56052
icsd-239-01-[Cu3Se2]	-1.56001	-1.55994
icsd-30446-10-[Fe2B]	-1.54955	-1.54948
icsd-42773-01-[IrGe4]	-1.54716	-1.548
icsd-262070-01-[AlLi(hP8)]	-1.54083	-1.54082
icsd-58745-10-[Fe6Ge6Mg]	-1.52727	-1.52883
icsd-639227-01-[Si2U3]	-1.51911	-1.51858
icsd-167735-01-[Ru2B3]	-1.51842	-1.51823
icsd-635642-10-[Hg5Mn2]	-1.49837	-1.49699
icsd-5258-10-[FeSi2]	-1.49207	-1.49226
icsd-655706-10-[Cu2Te(HT)]	-1.49195	-1.49202
icsd-97006-01-[InMg2]	-1.48898	-1.48896
icsd-625334-01-[Laves(2H)-MgZn2]	-1.4843	-1.48424
icsd-246555-10-[Co2Nd]	-1.4764	-1.47633
icsd-42472-01-[CoO]	-1.47249	-1.47249
icsd-181788-01-[NaCl]	-1.47247	-1.47243
icsd-185626-01-[Al3Ni2]	-1.45768	-1.45729
icsd-106786-01-[Hg2Pt]	-1.45425	-1.45393
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.43679	-1.43668
icsd-73839-01-[Ni3S2]	-1.42937	-1.42917
icsd-648748-01-[Pd4Se]	-1.40468	-1.40454
icsd-655706-01-[Cu2Te(HT)]	-1.39037	-1.39016
icsd-73839-10-[Ni3S2]	-1.37671	-1.37698
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.32737	-1.32755
icsd-635208-01-[CoGa3]	-1.2485	-1.24849
icsd-169457-01-[ZrH2]	-1.2201	-1.22025
icsd-638227-01-[Fluorite-CaF2]	-1.22006	-1.22044
icsd-248490-01-[Pt2Si]	-1.22002	-1.22022
icsd-424636-01-[MnGa4]	-1.00307	-1.00301
icsd-639148-01-[NiHg4]	-1.00307	-1.00301
icsd-108762-01-[Hg4Pt]	-1.00307	-1.00301

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.066	7.921	7.921	7.921	90.0	90.0	90.0
DFT	31.093	7.924	7.924	7.924	90.0	90.0	90.0

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

1	2	3	4	5	6
34.0	23.4	23.4	0.0	0.0	0.0
23.4	34.0	23.4	0.0	0.0	0.0
23.4	23.4	34.0	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.014	5.469	5.469	6.489	90.0	90.0	120.0
DFT	28.241	5.478	5.478	6.521	90.0	90.0	120.0

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

1	2	3	4	5	6
44.9	40.4	7.5	0.0	0.0	0.0
40.4	44.9	7.5	0.0	0.0	0.0
7.5	7.5	76.6	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	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.877	3.709	3.709	5.519	90.0	90.0	120.0
DFT	32.953	3.705	3.705	5.544	90.0	90.0	120.0

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

1	2	3	4	5	6
28.0	23.2	18.1	0.0	0.0	0.0
23.2	28.0	18.1	0.0	0.0	0.0
18.1	18.1	49.8	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.133	7.195	7.195	5.048	90.0	90.0	90.0
DFT	26.031	7.181	7.181	5.048	90.0	90.0	90.0

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

1	2	3	4	5	6
44.8	19.4	24.0	0.0	0.0	-15.0
19.4	44.8	24.0	0.0	0.0	15.0
24.0	24.0	48.7	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	0.0
-15.0	15.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.48	5.381	5.381	10.078	90.0	90.0	90.0
DFT	36.368	5.24	5.24	10.598	90.0	90.0	90.0

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

1	2	3	4	5	6
25.2	19.5	19.3	0.0	0.0	0.0
19.5	25.2	19.3	0.0	0.0	0.0
19.3	19.3	25.7	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.066	3.961	3.961	3.961	90.0	90.0	90.0
DFT	31.063	3.961	3.961	3.961	90.0	90.0	90.0

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

1	2	3	4	5	6
34.0	23.4	23.4	0.0	0.0	0.0
23.4	34.0	23.4	0.0	0.0	0.0
23.4	23.4	34.0	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.112	4.769	4.769	4.769	90.0	90.0	90.0
DFT	27.115	4.769	4.769	4.769	90.0	90.0	90.0

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

1	2	3	4	5	6
42.6	24.3	24.3	0.0	0.0	0.0
24.3	42.6	24.3	0.0	0.0	0.0
24.3	24.3	42.6	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.887	4.641	4.641	8.325	90.0	90.0	90.0
DFT	29.941	4.63	4.63	8.38	90.0	90.0	90.0

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

1	2	3	4	5	6
30.3	31.4	27.4	0.0	0.0	0.0
31.4	30.3	27.4	0.0	0.0	0.0
27.4	27.4	59.5	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	24.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.585	5.286	5.286	20.946	90.0	90.0	90.0
DFT	36.255	5.254	5.254	21.014	90.0	90.0	90.0

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

1	2	3	4	5	6
26.9	21.8	21.7	0.0	0.0	0.0
21.8	26.9	21.7	0.0	0.0	0.0
21.7	21.7	30.9	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.489	6.382	6.382	6.382	90.0	90.0	90.0
DFT	32.532	6.385	6.385	6.385	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	28.8	28.8	0.0	0.0	0.0
28.8	30.1	28.8	0.0	0.0	0.0
28.8	28.8	30.1	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	-9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.243	11.42	7.595	3.602	90.0	90.0	90.0
DFT	32.068	9.126	9.126	3.851	90.0	90.0	90.0

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

1	2	3	4	5	6
48.2	22.7	20.4	0.0	0.0	0.0
22.7	52.5	15.9	0.0	0.0	0.0
20.4	15.9	34.7	0.0	0.0	0.0
0.0	0.0	0.0	6.4	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	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.777	6.814	6.814	5.328	90.0	90.0	120.0
DFT	26.959	6.849	6.849	5.309	90.0	90.0	120.0

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

1	2	3	4	5	6
47.3	33.5	21.8	0.0	0.0	0.0
33.5	47.3	21.8	0.0	0.0	0.0
21.8	21.8	68.5	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.401	3.929	16.761	9.677	90.0	90.0	90.0
DFT	35.829	3.935	16.877	9.711	90.0	90.0	90.0

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

1	2	3	4	5	6
32.3	22.3	22.3	0.0	0.0	0.0
22.3	44.0	22.7	0.0	0.0	0.0
22.3	22.7	44.0	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	11.7	0.0
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.414	4.892	4.892	9.129	90.0	90.0	90.0
DFT	36.644	4.938	4.938	9.016	90.0	90.0	90.0

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

1	2	3	4	5	6
24.8	30.3	20.8	0.0	0.0	0.0
30.3	24.8	20.8	0.0	0.0	0.0
20.8	20.8	48.7	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	5.7	0.0
0.0	0.0	0.0	0.0	0.0	20.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.351	7.448	7.448	6.054	90.0	90.0	120.0
DFT	36.217	7.449	7.449	6.03	90.0	90.0	120.0

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

1	2	3	4	5	6
31.8	22.3	-1253.8	0.0	0.0	0.0
22.3	31.8	-1253.8	0.0	0.0	0.0
-1253.8	-1253.8	4005.1	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	3.5	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.447	7.442	7.442	12.158	90.0	90.0	120.0
DFT	36.301	7.442	7.442	12.11	90.0	90.0	120.0

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

1	2	3	4	5	6
33.7	22.5	11.8	0.0	0.0	0.0
22.5	33.7	11.8	0.0	0.0	0.0
11.8	11.8	49.8	0.0	0.0	0.0
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	5.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.207	9.367	9.367	3.341	90.0	90.0	120.0
DFT	28.378	9.404	9.404	3.335	90.0	90.0	120.0

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

1	2	3	4	5	6
49.1	30.3	4.6	-22753.1	0.0	0.0
30.3	49.1	4.6	-22753.1	0.0	0.0
4.6	4.6	43.7	59427.0	0.0	0.0
-22753.1	-22753.1	59427.0	-37.2	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	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.73	8.244	8.244	5.551	90.0	90.0	90.0
DFT	37.575	8.487	8.487	5.217	90.0	90.0	90.0

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

1	2	3	4	5	6
30.1	17.3	18.4	0.0	0.0	-8.3
17.3	30.1	18.4	0.0	0.0	8.3
18.4	18.4	27.0	0.0	0.0	0.0
0.0	0.0	0.0	13.8	0.0	0.0
0.0	0.0	0.0	0.0	13.8	0.0
-8.3	8.3	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.246	6.23	6.23	10.083	90.0	90.0	120.0
DFT	28.142	6.22	6.22	10.079	90.0	90.0	120.0

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

1	2	3	4	5	6
58.0	20.6	20.7	0.0	0.0	0.0
20.6	58.0	20.7	0.0	0.0	0.0
20.7	20.7	61.2	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.957	6.282	6.282	9.206	90.0	90.0	120.0
DFT	34.89	6.272	6.272	9.217	90.0	90.0	120.0

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

1	2	3	4	5	6
40.8	17.1	11.6	0.0	0.0	0.0
17.1	40.8	11.6	0.0	0.0	0.0
11.6	11.6	53.4	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	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.912	8.314	8.314	8.314	90.0	90.0	90.0
DFT	35.823	8.307	8.307	8.307	90.0	90.0	90.0

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

1	2	3	4	5	6
25.8	22.2	22.2	0.0	0.0	0.0
22.2	25.8	22.2	0.0	0.0	0.0
22.2	22.2	25.8	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.925	5.821	5.821	7.141	90.0	90.0	120.0
DFT	34.936	5.821	5.821	7.143	90.0	90.0	120.0

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

1	2	3	4	5	6
40.8	24.1	13.9	0.0	0.0	0.0
24.1	40.8	13.9	0.0	0.0	0.0
13.9	13.9	49.3	0.0	0.0	0.0
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.33	5.257	5.257	5.257	90.0	90.0	90.0
DFT	36.228	5.253	5.253	5.253	90.0	90.0	90.0

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

1	2	3	4	5	6
27.5	21.5	21.5	0.0	0.0	0.0
21.5	27.5	21.5	0.0	0.0	0.0
21.5	21.5	27.5	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.844	3.71	3.71	11.02	90.0	90.0	120.0
DFT	32.73	3.706	3.706	11.008	90.0	90.0	120.0

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

1	2	3	4	5	6
26.4	20.1	15.6	0.0	0.0	0.0
20.1	26.4	15.6	0.0	0.0	0.0
15.6	15.6	48.3	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	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.063	7.471	7.471	7.471	90.0	90.0	90.0
DFT	26.059	7.471	7.471	7.471	90.0	90.0	90.0

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

1	2	3	4	5	6
40.6	25.6	25.6	0.0	0.0	0.0
25.6	40.6	25.6	0.0	0.0	0.0
25.6	25.6	40.6	0.0	0.0	0.0
0.0	0.0	0.0	27.0	0.0	0.0
0.0	0.0	0.0	0.0	27.0	0.0
0.0	0.0	0.0	0.0	0.0	27.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.482	9.127	9.127	4.14	90.0	90.0	90.0
DFT	34.626	9.133	9.133	4.151	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	23.3	26.6	0.0	0.0	0.0
23.3	43.3	26.6	0.0	0.0	0.0
26.6	26.6	34.1	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.183	6.46	6.46	11.682	90.0	90.0	120.0
DFT	37.411	6.926	6.926	10.807	90.0	90.0	120.0

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

1	2	3	4	5	6
26.8	21.4	13.8	0.0	0.0	0.0
21.4	26.8	13.8	0.0	0.0	0.0
13.8	13.8	50.0	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	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.658	5.841	5.841	8.729	90.0	90.0	120.0
DFT	28.853	5.852	5.852	8.757	90.0	90.0	120.0

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

1	2	3	4	5	6
50.2	24.5	10.9	0.0	0.0	0.0
24.5	50.2	10.9	0.0	0.0	0.0
10.9	10.9	63.7	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	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.886	7.82	7.82	7.82	90.0	90.0	90.0
DFT	29.945	7.825	7.825	7.825	90.0	90.0	90.0

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

1	2	3	4	5	6
33.2	21.0	21.0	0.0	0.0	0.0
21.0	33.2	21.0	0.0	0.0	0.0
21.0	21.0	33.2	0.0	0.0	0.0
0.0	0.0	0.0	21.1	0.0	0.0
0.0	0.0	0.0	0.0	21.1	0.0
0.0	0.0	0.0	0.0	0.0	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.906	6.771	6.771	10.844	90.0	90.0	120.0
DFT	27.104	6.781	6.781	10.892	90.0	90.0	120.0

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

1	2	3	4	5	6
49.7	25.5	15.6	0.0	0.0	0.0
25.5	49.7	15.6	0.0	0.0	0.0
15.6	15.6	63.5	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	13.2	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.943	4.851	4.851	18.317	90.0	90.0	90.0
DFT	26.947	4.771	4.771	18.945	90.0	90.0	90.0

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

1	2	3	4	5	6
43.9	23.5	27.3	0.0	0.0	0.0
23.5	43.9	27.3	0.0	0.0	0.0
27.3	27.3	36.0	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.066	3.961	3.961	3.961	90.0	90.0	90.0
DFT	31.094	3.949	3.949	3.988	90.0	90.0	90.0

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

1	2	3	4	5	6
34.0	23.4	23.4	0.0	0.0	0.0
23.4	34.0	23.4	0.0	0.0	0.0
23.4	23.4	34.0	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.063	7.471	7.471	7.471	90.0	90.0	90.0
DFT	25.983	7.463	7.463	7.463	90.0	90.0	90.0

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

1	2	3	4	5	6
40.6	25.6	25.6	0.0	0.0	0.0
25.6	40.6	25.6	0.0	0.0	0.0
25.6	25.6	40.6	0.0	0.0	0.0
0.0	0.0	0.0	27.0	0.0	0.0
0.0	0.0	0.0	0.0	27.0	0.0
0.0	0.0	0.0	0.0	0.0	27.0