pair-50 (Na-Ge-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	Na
0.25	-0.119	icsd-635208-01-[CoGa3]
0.6667	-0.1381	icsd-610464-10-[PbClF/Cu2Sb]
1.0	0.0	Ge

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]	-3.26858	-3.23876
icsd-97006-10-[InMg2]	-3.19404	-3.19494
icsd-167735-10-[Ru2B3]	-3.11896	-3.11957
icsd-107998-10-[MoNi4]	-3.10229	-3.10812
icsd-150584-10-[Fe13Ge3]	-3.09298	-3.05278
icsd-105521-10-[Al5W]	-3.08328	-3.08884
icsd-42773-10-[IrGe4]	-3.02353	-3.05652
icsd-648748-10-[Pd4Se]	-3.00676	-3.00741
icsd-104506-01-[Ni3Sn]	-2.99823	-3.00841
icsd-260285-01-[UCl3]	-2.99822	-3.00842
icsd-649037-01-[Ni3Ti]	-2.97071	-2.99419
icsd-648572-01-[CuInPt2]	-2.95367	-2.9592
icsd-181127-10-[Auricupride-AuCu3]	-2.95366	-2.95921
icsd-69199-01-[U3Si]	-2.95349	-2.95926
icsd-609153-01-[AlPt3]	-2.95349	-2.95925
icsd-99787-10-[Fe3Pt]	-2.95348	-2.95924
icsd-643301-01-[Au3Cd]	-2.94699	-2.95313
icsd-640726-10-[CuSmP2]	-2.94697	-2.95313
icsd-416747-01-[Al3Zr]	-2.94697	-2.95313
icsd-105191-01-[Al3Ti]	-2.9442	-2.94562
icsd-420250-01-[LiPd2Tl]	-2.94419	-2.94563
icsd-610464-10-[PbClF/Cu2Sb]	-2.89721	-2.90149
icsd-625334-01-[Laves(2H)-MgZn2]	-2.88516	-2.88526
icsd-246555-10-[Co2Nd]	-2.88168	-2.87859
icsd-189695-01-[CuHg2Ti]	-2.87371	-2.87485
icsd-188260-10-[Heusler-AlCu2Mn]	-2.87368	-2.87485
icsd-611176-01-[Fe2P]	-2.85873	-2.85314
icsd-155842-10-[Co5Fe11]	-2.81973	-2.82332
icsd-652553-10-[AlCr2-MoSi2]	-2.81856	-2.81983
icsd-58607-10-[Au2Ti]	-2.81856	-2.81983
icsd-58471-01-[CuZr2]	-2.81834	-2.81987
icsd-635642-01-[Hg5Mn2]	-2.81628	-2.83744
icsd-239-10-[Cu3Se2]	-2.7996	-2.80211
icsd-409859-10-[La2Sb]	-2.78602	-2.79076
icsd-59586-01-[Pd5Th3]	-2.77164	-2.77168
icsd-5258-01-[FeSi2]	-2.76613	-2.76585
icsd-169457-10-[ZrH2]	-2.75643	-2.755
icsd-106786-10-[Hg2Pt]	-2.75489	-2.75428
icsd-655706-10-[Cu2Te(HT)]	-2.75096	-2.75486
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.74164	-2.7338
icsd-16504-01-[CrSi2]	-2.72972	-2.73179
icsd-105726-01-[Pd5Ti3]	-2.70116	-2.70184
icsd-69557-10-[CdI2(hP9)]	-2.67244	-2.671
icsd-161133-10-[Fe2Si(HT)]	-2.64109	-2.64256
icsd-105948-01-[InNi2]	-2.64108	-2.64256
icsd-629380-10-[Al3Os2]	-2.63757	-2.6385
icsd-635208-10-[CoGa3]	-2.63493	-2.63396
icsd-659829-01-[Al2Li3]	-2.62451	-2.59766
icsd-103995-01-[Ga3Ti2]	-2.62003	-2.61837
icsd-639148-10-[NiHg4]	-2.61262	-2.61369
icsd-108762-10-[Hg4Pt]	-2.61262	-2.61369
icsd-424636-10-[MnGa4]	-2.61261	-2.61368
icsd-629406-10-[Cu4Ti3]	-2.58791	-2.57139
icsd-30446-01-[Fe2B]	-2.55986	-2.55993
icsd-73839-10-[Ni3S2]	-2.55691	-2.56238
icsd-639879-10-[In5In4]	-2.51075	-2.51795
icsd-16606-01-[Nb3Te4]	-2.45988	-2.43921
icsd-102712-01-[CoU]	-2.45757	-2.46031
icsd-262070-01-[AlLi(hP8)]	-2.43197	-2.43286
icsd-639227-10-[Si2U3]	-2.40342	-2.40188
icsd-55492-01-[BaPt]	-2.40236	-2.40284
icsd-42428-01-[Fe3Pt]	-2.40077	-2.40191
icsd-106325-01-[BiIn]	-2.40061	-2.40131
icsd-633467-01-[FeSe(tP2)]	-2.4006	-2.40189
icsd-59508-01-[AuCu]	-2.4006	-2.40189
icsd-108707-01-[HgMn]	-2.4006	-2.40189
icsd-611457-01-[NbAs]	-2.39382	-2.39524
icsd-105636-01-[PbU]	-2.39382	-2.39524
icsd-103775-01-[NaTl]	-2.38929	-2.38991
icsd-240119-01-[AlLi]	-2.38928	-2.38964
icsd-618295-01-[MoC1-x]	-2.38786	-2.38876
icsd-248490-10-[Pt2Si]	-2.38208	-2.38186
icsd-638227-10-[Fluorite-CaF2]	-2.38208	-2.38181
icsd-185626-10-[Al3Ni2]	-2.33636	-2.34179
icsd-650527-01-[CsCl]	-2.31222	-2.30484
icsd-659856-01-[LiPt]	-2.29261	-2.29571
icsd-644708-01-[WC]	-2.29259	-2.29571
icsd-100654-01-[BiSe]	-2.28939	-2.29358
icsd-626692-01-[Nickeline-NiAs]	-2.28764	-2.28484
icsd-168897-01-[LaI]	-2.28764	-2.28484
icsd-659806-01-[GeTe(subcell)]	-2.28409	-2.28351
icsd-639037-01-[HgIn]	-2.28409	-2.28351
icsd-52294-01-[GeTe(supercell)]	-2.28409	-2.28351
icsd-618702-01-[ScTe]	-2.2836	-2.28417
icsd-611618-01-[TiAs]	-2.28355	-2.28414
icsd-639879-01-[In5In4]	-2.26047	-2.261
icsd-635060-01-[Fersilicite-FeSi]	-2.25806	-2.25145
icsd-16606-10-[Nb3Te4]	-2.25518	-2.2254
icsd-629406-01-[Cu4Ti3]	-2.20538	-2.19604
icsd-639227-01-[Si2U3]	-2.19322	-2.1947
icsd-103995-10-[Ga3Ti2]	-2.1702	-2.18005
icsd-659829-10-[Al2Li3]	-2.15603	-2.15092
icsd-239-01-[Cu3Se2]	-2.13535	-2.13549
icsd-185626-01-[Al3Ni2]	-2.12479	-2.12642
icsd-59586-10-[Pd5Th3]	-2.09362	-2.0921
icsd-105726-10-[Pd5Ti3]	-2.06006	-2.06292
icsd-30446-10-[Fe2B]	-2.00209	-2.00523
icsd-611176-10-[Fe2P]	-1.97716	-1.97403
icsd-73839-01-[Ni3S2]	-1.972	-1.98458
icsd-58607-01-[Au2Ti]	-1.95014	-1.94968
icsd-652553-01-[AlCr2-MoSi2]	-1.95005	-1.94969
icsd-58471-10-[CuZr2]	-1.95001	-1.9497
icsd-5258-10-[FeSi2]	-1.92578	-1.92576
icsd-16504-10-[CrSi2]	-1.92502	-1.90844
icsd-181788-01-[NaCl]	-1.90967	-1.90219
icsd-42472-01-[CoO]	-1.90967	-1.90224
icsd-161109-01-[CoSn]	-1.90579	-1.90294
icsd-161133-01-[Fe2Si(HT)]	-1.90203	-1.90079
icsd-105948-10-[InNi2]	-1.90203	-1.90079
icsd-635642-10-[Hg5Mn2]	-1.87961	-1.8468
icsd-155842-01-[Co5Fe11]	-1.87185	-1.87181
icsd-655706-01-[Cu2Te(HT)]	-1.86445	-1.86479
icsd-409859-01-[La2Sb]	-1.85538	-1.85429
icsd-69557-01-[CdI2(hP9)]	-1.84986	-1.84983
icsd-635208-01-[CoGa3]	-1.83892	-1.79838
icsd-610464-01-[PbClF/Cu2Sb]	-1.83824	-1.85004
icsd-188260-01-[Heusler-AlCu2Mn]	-1.77959	-1.76445
icsd-189695-10-[CuHg2Ti]	-1.77959	-1.76445
icsd-420250-10-[LiPd2Tl]	-1.76923	-1.77245
icsd-105191-10-[Al3Ti]	-1.76923	-1.77245
icsd-169457-01-[ZrH2]	-1.75938	-1.75973
icsd-638227-01-[Fluorite-CaF2]	-1.75936	-1.75975
icsd-248490-01-[Pt2Si]	-1.75936	-1.75974
icsd-104506-10-[Ni3Sn]	-1.73612	-1.73745
icsd-260285-10-[UCl3]	-1.73611	-1.73748
icsd-643301-10-[Au3Cd]	-1.73344	-1.7361
icsd-416747-10-[Al3Zr]	-1.73342	-1.73611
icsd-640726-01-[CuSmP2]	-1.7334	-1.73611
icsd-649037-10-[Ni3Ti]	-1.7226	-1.72429
icsd-625334-10-[Laves(2H)-MgZn2]	-1.71548	-1.71562
icsd-69199-10-[U3Si]	-1.70157	-1.70375
icsd-99787-01-[Fe3Pt]	-1.70156	-1.70389
icsd-181127-01-[Auricupride-AuCu3]	-1.70154	-1.70389
icsd-648572-10-[CuInPt2]	-1.70154	-1.70389
icsd-609153-10-[AlPt3]	-1.70154	-1.70384
icsd-246555-01-[Co2Nd]	-1.69566	-1.69611
icsd-648748-01-[Pd4Se]	-1.65442	-1.67449
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.65323	-1.65324
icsd-639148-01-[NiHg4]	-1.64109	-1.64163
icsd-108762-01-[Hg4Pt]	-1.64109	-1.64163
icsd-424636-01-[MnGa4]	-1.64109	-1.64163
icsd-107998-01-[MoNi4]	-1.63428	-1.64876
icsd-42773-01-[IrGe4]	-1.59234	-1.60606
icsd-150584-01-[Fe13Ge3]	-1.58829	-1.58828
icsd-167735-01-[Ru2B3]	-1.53518	-1.53584
icsd-105521-01-[Al5W]	-1.51508	-1.51632
icsd-97006-01-[InMg2]	-1.36982	-1.37222
icsd-58745-10-[Fe6Ge6Mg]	-1.14979	-1.15741

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.655	7.024	7.024	7.024	90.0	90.0	90.0
DFT	21.49	7.006	7.006	7.006	90.0	90.0	90.0

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

1	2	3	4	5	6
60.3	18.9	18.9	0.0	0.0	0.0
18.9	60.3	18.9	0.0	0.0	0.0
18.9	18.9	60.3	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.461	5.544	5.219	6.25	97.28	74.69	118.83
DFT	24.766	5.223	5.223	6.29	90.0	90.0	120.0

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

1	2	3	4	5	6
16.8	5.0	-2.6	-4.3	-2.2	7.7
5.0	25.2	-5.1	-0.1	-0.6	11.2
-2.6	-5.1	26.4	1.4	5.5	-2.0
-4.3	-0.1	1.4	5.9	-2.0	-0.4
-2.2	-0.6	5.5	-2.0	9.6	-4.9
7.7	11.2	-2.0	-0.4	-4.9	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.102	3.12	3.12	5.008	90.0	90.0	120.0
DFT	21.958	3.188	3.188	4.989	90.0	90.0	120.0

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

1	2	3	4	5	6
59.8	55.6	28.8	0.0	0.0	0.0
55.6	59.8	28.8	0.0	0.0	0.0
28.8	28.8	125.2	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.6	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.573	6.556	8.455	5.34	90.0	90.0	105.13
DFT	26.681	7.207	7.207	5.137	90.0	90.0	90.0

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

1	2	3	4	5	6
51.6	28.1	28.9	0.0	0.0	2.1
28.1	69.1	32.7	0.0	0.0	8.0
28.9	32.7	76.8	0.0	0.0	5.8
0.0	0.0	0.0	17.3	3.6	0.0
0.0	0.0	0.0	3.6	16.4	0.0
2.1	8.0	5.8	0.0	0.0	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.159	4.117	4.117	9.044	90.0	90.0	90.0
DFT	19.922	4.256	4.256	8.799	90.0	90.0	90.0

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

1	2	3	4	5	6
68.3	32.8	32.0	0.0	0.0	0.0
32.8	68.3	32.0	0.0	0.0	0.0
32.0	32.0	94.7	0.0	0.0	0.0
0.0	0.0	0.0	18.3	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	25.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.171	3.539	3.539	3.539	90.0	90.0	90.0
DFT	21.739	3.516	3.516	3.516	90.0	90.0	90.0

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

1	2	3	4	5	6
34.5	56.7	56.7	0.0	0.0	0.0
56.7	34.5	56.7	0.0	0.0	0.0
56.7	56.7	34.5	0.0	0.0	0.0
0.0	0.0	0.0	28.4	0.0	0.0
0.0	0.0	0.0	0.0	28.4	0.0
0.0	0.0	0.0	0.0	0.0	28.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.866	4.633	4.633	4.633	90.0	90.0	90.0
DFT	26.144	4.711	4.711	4.711	90.0	90.0	90.0

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

1	2	3	4	5	6
0.9	19.7	19.7	0.0	0.0	0.0
19.7	0.9	19.7	0.0	0.0	0.0
19.7	19.7	0.9	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 (Cu2Sb(C38)(x=0.33))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.571	5.222	3.183	8.869	90.0	90.0	90.0
DFT	26.053	4.187	4.187	8.915	90.0	90.0	90.0

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

1	2	3	4	5	6
66.6	11.2	26.6	0.0	0.0	0.0
11.2	47.6	16.8	0.0	0.0	0.0
26.6	16.8	70.0	0.0	0.0	0.0
0.0	0.0	0.0	-16616.4	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.603	3.922	3.922	21.434	90.0	90.0	90.0
DFT	19.973	4.265	4.265	17.567	90.0	90.0	90.0

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

1	2	3	4	5	6
76.9	52.4	55.5	0.0	0.0	0.0
52.4	76.9	55.5	0.0	0.0	0.0
55.5	55.5	130.1	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	31.0	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.444	5.724	5.724	5.724	90.0	90.0	90.0
DFT	22.762	5.668	5.668	5.668	90.0	90.0	90.0

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

1	2	3	4	5	6
-893.4	503.0	503.6	0.0	0.0	0.0
503.0	-894.2	504.5	0.0	0.0	0.0
503.6	504.5	-893.8	0.0	0.0	0.0
0.0	0.0	0.0	-144207.0	0.0	0.0
0.0	0.0	0.0	0.0	-144208.6	0.0
0.0	0.0	0.0	0.0	0.0	-144207.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.668	7.519	7.519	4.187	90.0	90.0	90.0
DFT	24.712	8.316	8.316	3.573	90.0	90.0	90.0

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

1	2	3	4	5	6
66.3	28.4	20.3	0.0	0.0	0.0
28.4	66.3	20.3	0.0	0.0	0.0
20.3	20.3	59.9	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	0.0
0.0	0.0	0.0	0.0	30.8	0.0
0.0	0.0	0.0	0.0	0.0	29.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.405	7.933	6.395	5.181	90.0	90.0	126.53
DFT	26.232	6.703	6.703	5.394	90.0	90.0	120.0

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

1	2	3	4	5	6
27.1	11.6	3.5	0.0	0.0	2.4
11.6	44.6	16.2	0.0	0.0	-7.6
3.5	16.2	48.8	0.0	0.0	0.2
0.0	0.0	0.0	17.5	3.4	0.0
0.0	0.0	0.0	3.4	3.3	0.0
2.4	-7.6	0.2	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.419	4.024	14.276	7.338	90.0	90.0	90.0
DFT	24.895	4.147	14.971	7.217	90.0	90.0	90.0

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

1	2	3	4	5	6
76.5	26.6	28.4	0.0	0.0	0.0
26.6	32.6	25.1	0.0	0.0	0.0
28.4	25.1	50.0	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.829	3.97	3.97	7.167	90.0	90.0	90.0
DFT	23.722	4.552	4.552	6.87	90.0	90.0	90.0

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

1	2	3	4	5	6
153.9	73.6	24.2	0.0	0.0	0.0
73.6	153.9	24.2	0.0	0.0	0.0
24.2	24.2	118.5	0.0	0.0	0.0
0.0	0.0	0.0	41.5	0.0	0.0
0.0	0.0	0.0	0.0	41.5	0.0
0.0	0.0	0.0	0.0	0.0	68.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.718	6.821	6.821	4.709	90.0	90.0	120.0
DFT	21.778	6.368	6.368	4.962	90.0	90.0	120.0

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

1	2	3	4	5	6
9.9	0.2	3.3	0.0	0.0	0.0
0.2	9.9	3.3	0.0	0.0	0.0
3.3	3.3	35.9	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
0.0	0.0	0.0	0.0	0.0	4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.185	6.25	6.25	9.547	90.0	90.0	120.0
DFT	20.583	6.234	6.234	9.786	90.0	90.0	120.0

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

1	2	3	4	5	6
61.3	45.9	57.2	0.0	0.0	0.0
45.9	61.3	57.2	0.0	0.0	0.0
57.2	57.2	111.6	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.795	8.91	8.91	3.246	90.0	90.0	120.0
DFT	23.867	8.905	8.905	3.128	90.0	90.0	120.0

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

1	2	3	4	5	6
54.1	26.6	11.7	0.0	0.0	0.0
26.6	54.1	11.7	0.0	0.0	0.0
11.7	11.7	28.4	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	13.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.412	7.599	7.599	3.708	90.0	90.0	90.0
DFT	21.858	7.747	7.747	3.642	90.0	90.0	90.0

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

1	2	3	4	5	6
-16844.8	16925.1	38.0	-974.9	0.0	-25090.5
16925.1	-16844.8	38.0	7476.5	0.0	25090.5
38.0	38.0	58.3	-822.2	0.0	0.0
-974.9	7476.5	-822.2	16.7	0.4	-8311.3
0.0	0.0	0.0	0.4	16.3	0.0
-25090.5	25090.5	0.0	-8311.3	0.0	-33237.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.716	5.304	6.906	8.483	90.0	90.0	107.36
DFT	25.056	5.81	5.81	10.285	90.0	90.0	120.0

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

1	2	3	4	5	6
20.8	3.4	9.5	0.0	0.0	6.0
3.4	46.0	26.5	0.0	0.0	1.0
9.5	26.5	53.0	0.0	0.0	-1.6
0.0	0.0	0.0	26.6	2.7	0.0
0.0	0.0	0.0	2.7	2.3	0.0
6.0	1.0	-1.6	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.054	5.849	5.849	7.306	90.0	90.0	120.0
DFT	21.455	5.386	5.386	7.687	90.0	90.0	120.0

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

1	2	3	4	5	6
62.2	32.4	38.0	0.0	0.0	0.0
32.4	62.2	38.0	0.0	0.0	0.0
38.0	38.0	67.7	0.0	0.0	0.0
0.0	0.0	0.0	-49.0	0.0	0.0
0.0	0.0	0.0	0.0	-49.0	0.0
0.0	0.0	0.0	0.0	0.0	14.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.73	6.692	6.692	6.692	90.0	90.0	90.0
DFT	20.317	6.876	6.876	6.876	90.0	90.0	90.0

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

1	2	3	4	5	6
42.4	74.0	74.0	0.0	0.0	0.0
74.0	42.4	74.0	0.0	0.0	0.0
74.0	74.0	42.4	0.0	0.0	0.0
0.0	0.0	0.0	31.8	0.0	0.0
0.0	0.0	0.0	0.0	31.8	0.0
0.0	0.0	0.0	0.0	0.0	31.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.55	6.066	3.977	5.937	90.0	90.0	109.13
DFT	20.744	4.943	4.943	5.883	90.0	90.0	120.0

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

1	2	3	4	5	6
47.9	26.6	10.6	0.0	0.0	-16.0
26.6	78.6	15.6	0.0	0.0	3.9
10.6	15.6	78.2	0.0	0.0	-2.0
0.0	0.0	0.0	11.7	-1.5	0.0
0.0	0.0	0.0	-1.5	7.9	0.0
-16.0	3.9	-2.0	0.0	0.0	23.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.687	4.286	4.286	4.286	90.0	90.0	90.0
DFT	19.78	4.293	4.293	4.293	90.0	90.0	90.0

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

1	2	3	4	5	6
84.1	66.7	66.7	0.0	0.0	0.0
66.7	84.1	66.7	0.0	0.0	0.0
66.7	66.7	84.1	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	16.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.708	3.019	3.019	9.09	90.0	90.0	90.0
DFT	21.955	3.178	3.178	10.042	90.0	90.0	120.0

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

1	2	3	4	5	6
72.5	51.5	52.4	0.0	0.0	0.0
51.5	72.5	52.4	0.0	0.0	0.0
52.4	52.4	78.1	0.0	0.0	0.0
0.0	0.0	0.0	26.9	0.0	0.0
0.0	0.0	0.0	0.0	26.9	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.085	5.146	5.146	7.277	90.0	90.0	90.0
DFT	25.097	4.679	4.679	9.172	90.0	90.0	90.0

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

1	2	3	4	5	6
76.5	18.4	44.6	0.0	0.0	0.0
18.4	76.5	44.6	0.0	0.0	0.0
44.6	44.6	50.3	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
0.0	0.0	0.0	0.0	0.0	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.275	10.232	10.232	2.51	90.0	90.0	90.0
DFT	22.365	8.891	8.891	2.829	90.0	90.0	90.0

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

1	2	3	4	5	6
73.3	38.0	28.9	0.0	0.0	0.0
38.0	73.3	28.9	0.0	0.0	0.0
28.9	28.9	182.4	0.0	0.0	0.0
0.0	0.0	0.0	27.3	0.0	0.0
0.0	0.0	0.0	0.0	27.3	0.0
0.0	0.0	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.257	5.688	5.688	9.532	90.0	90.0	120.0
DFT	21.478	5.707	5.707	9.136	90.0	90.0	120.0

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

1	2	3	4	5	6
97.8	56.5	37.1	0.0	0.0	0.0
56.5	97.8	37.1	0.0	0.0	0.0
37.1	37.1	107.2	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
0.0	0.0	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.444	5.495	5.495	8.068	90.0	90.0	120.0
DFT	24.531	5.532	5.532	8.331	90.0	90.0	120.0

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

1	2	3	4	5	6
59.5	38.1	17.5	0.0	0.0	0.3
38.1	52.3	16.4	0.0	0.0	0.0
17.5	16.4	59.5	0.0	0.0	0.0
0.0	0.0	0.0	-18146.9	-4537.1	0.0
0.0	0.0	0.0	-4537.1	-15716.1	0.0
0.3	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.794	6.816	6.816	6.816	90.0	90.0	90.0
DFT	22.016	7.062	7.062	7.062	90.0	90.0	90.0

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

1	2	3	4	5	6
23.2	25.9	25.9	0.0	0.0	0.0
25.9	23.2	25.9	0.0	0.0	0.0
25.9	25.9	23.2	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.48	6.355	6.858	10.675	90.0	90.0	122.66
DFT	26.123	6.668	6.668	10.854	90.0	90.0	120.0

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

1	2	3	4	5	6
-54702.4	54715.9	9.2	13240.9	-13240.9	-662.8
54715.9	-54723.6	-7.1	36141.4	-36141.4	-48705.5
9.2	-7.1	11.7	49038.1	-49038.1	-49043.3
13240.9	36141.4	49038.1	8.9	-2.2	11129.0
-13240.9	-36141.4	-49038.1	-2.2	5.7	-11129.0
-662.8	-48705.5	-49043.3	11129.0	-11129.0	-22252.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.944	5.121	5.121	14.609	90.0	90.0	90.0
DFT	25.657	4.619	4.619	19.244	90.0	90.0	90.0

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

1	2	3	4	5	6
63.1	1.4	33.4	0.0	0.0	0.0
1.4	63.1	33.4	0.0	0.0	0.0
33.4	33.4	40.4	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.708	3.019	3.019	4.545	90.0	90.0	90.0
DFT	20.971	2.969	2.969	4.758	90.0	90.0	90.0

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

1	2	3	4	5	6
72.5	51.5	52.4	0.0	0.0	0.0
51.5	72.5	52.4	0.0	0.0	0.0
52.4	52.4	78.1	0.0	0.0	0.0
0.0	0.0	0.0	26.9	0.0	0.0
0.0	0.0	0.0	0.0	26.9	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.085	7.277	7.277	7.277	90.0	90.0	90.0
DFT	25.217	7.389	7.389	7.389	90.0	90.0	90.0

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

1	2	3	4	5	6
50.3	44.6	44.6	0.0	0.0	0.0
44.6	50.3	44.6	0.0	0.0	0.0
44.6	44.6	50.3	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
0.0	0.0	0.0	0.0	0.0	29.0