gtinv-272 (Be-Si-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	Be
1.0	0.0	Si

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-167735-10-[Ru2B3]	-4.05998	-4.0602
icsd-639148-10-[NiHg4]	-3.97855	-3.97942
icsd-108762-10-[Hg4Pt]	-3.97855	-3.97942
icsd-424636-10-[MnGa4]	-3.97855	-3.97942
icsd-248490-10-[Pt2Si]	-3.95358	-3.95325
icsd-638227-10-[Fluorite-CaF2]	-3.95357	-3.95316
icsd-169457-10-[ZrH2]	-3.95355	-3.95313
icsd-97006-10-[InMg2]	-3.9498	-3.94967
icsd-648748-10-[Pd4Se]	-3.93789	-3.93972
icsd-42773-10-[IrGe4]	-3.93532	-3.94492
icsd-635642-01-[Hg5Mn2]	-3.92868	-3.92356
icsd-106786-10-[Hg2Pt]	-3.91112	-3.91121
icsd-5258-01-[FeSi2]	-3.89868	-3.89867
icsd-105521-10-[Al5W]	-3.89465	-3.89537
icsd-107998-10-[MoNi4]	-3.88069	-3.88038
icsd-30446-01-[Fe2B]	-3.87298	-3.8725
icsd-58745-01-[Fe6Ge6Mg]	-3.869	-3.86563
icsd-185626-10-[Al3Ni2]	-3.8678	-3.87053
icsd-239-10-[Cu3Se2]	-3.86063	-3.86058
icsd-58607-10-[Au2Ti]	-3.86051	-3.8603
icsd-652553-10-[AlCr2-MoSi2]	-3.86039	-3.86038
icsd-58471-01-[CuZr2]	-3.86023	-3.86041
icsd-420250-01-[LiPd2Tl]	-3.84831	-3.84941
icsd-105191-01-[Al3Ti]	-3.8483	-3.8494
icsd-643301-01-[Au3Cd]	-3.84689	-3.84802
icsd-640726-10-[CuSmP2]	-3.84672	-3.84808
icsd-416747-01-[Al3Zr]	-3.84652	-3.84812
icsd-609153-01-[AlPt3]	-3.84494	-3.84528
icsd-99787-10-[Fe3Pt]	-3.84492	-3.84467
icsd-648572-01-[CuInPt2]	-3.84492	-3.84467
icsd-181127-10-[Auricupride-AuCu3]	-3.84492	-3.84467
icsd-69199-01-[U3Si]	-3.84482	-3.845
icsd-649037-01-[Ni3Ti]	-3.84434	-3.8426
icsd-59586-01-[Pd5Th3]	-3.84121	-3.83964
icsd-104506-01-[Ni3Sn]	-3.84013	-3.83905
icsd-260285-01-[UCl3]	-3.84005	-3.83935
icsd-659829-01-[Al2Li3]	-3.83988	-3.84626
icsd-69557-10-[CdI2(hP9)]	-3.83616	-3.83649
icsd-655706-10-[Cu2Te(HT)]	-3.83416	-3.83439
icsd-150584-10-[Fe13Ge3]	-3.83392	-3.83055
icsd-611176-01-[Fe2P]	-3.82701	-3.83195
icsd-105726-01-[Pd5Ti3]	-3.82034	-3.82158
icsd-635208-10-[CoGa3]	-3.81858	-3.82014
icsd-155842-10-[Co5Fe11]	-3.81633	-3.81589
icsd-610464-10-[PbClF/Cu2Sb]	-3.81589	-3.81615
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.81094	-3.81134
icsd-16504-01-[CrSi2]	-3.8082	-3.80881
icsd-16606-01-[Nb3Te4]	-3.80115	-3.80231
icsd-629380-10-[Al3Os2]	-3.80039	-3.80107
icsd-629406-10-[Cu4Ti3]	-3.79936	-3.79941
icsd-409859-01-[La2Sb]	-3.79752	-3.79784
icsd-103995-01-[Ga3Ti2]	-3.79358	-3.7936
icsd-639227-10-[Si2U3]	-3.77839	-3.77792
icsd-188260-10-[Heusler-AlCu2Mn]	-3.77642	-3.77715
icsd-189695-01-[CuHg2Ti]	-3.77642	-3.77715
icsd-161109-01-[CoSn]	-3.76421	-3.76273
icsd-638227-01-[Fluorite-CaF2]	-3.76271	-3.76262
icsd-248490-01-[Pt2Si]	-3.76271	-3.76267
icsd-169457-01-[ZrH2]	-3.76268	-3.76267
icsd-611457-01-[NbAs]	-3.75945	-3.75935
icsd-105636-01-[PbU]	-3.75945	-3.75936
icsd-52294-01-[GeTe(supercell)]	-3.75923	-3.75915
icsd-659806-01-[GeTe(subcell)]	-3.75923	-3.75915
icsd-639037-01-[HgIn]	-3.75923	-3.75915
icsd-610464-01-[PbClF/Cu2Sb]	-3.7517	-3.75023
icsd-409859-10-[La2Sb]	-3.74565	-3.7468
icsd-639879-01-[In5In4]	-3.74273	-3.74274
icsd-108707-01-[HgMn]	-3.74262	-3.74277
icsd-59508-01-[AuCu]	-3.74262	-3.74277
icsd-633467-01-[FeSe(tP2)]	-3.74262	-3.74277
icsd-42428-01-[Fe3Pt]	-3.74256	-3.74274
icsd-106325-01-[BiIn]	-3.74254	-3.74235
icsd-105948-01-[InNi2]	-3.74162	-3.74304
icsd-161133-10-[Fe2Si(HT)]	-3.74162	-3.74304
icsd-611618-01-[TiAs]	-3.73808	-3.7379
icsd-618702-01-[ScTe]	-3.73808	-3.7379
icsd-100654-01-[BiSe]	-3.73605	-3.73583
icsd-239-01-[Cu3Se2]	-3.73306	-3.73345
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.73293	-3.73252
icsd-73839-10-[Ni3S2]	-3.73188	-3.72906
icsd-103995-10-[Ga3Ti2]	-3.72585	-3.72562
icsd-659829-10-[Al2Li3]	-3.72356	-3.7249
icsd-240119-01-[AlLi]	-3.72307	-3.72354
icsd-73839-01-[Ni3S2]	-3.72087	-3.71682
icsd-102712-01-[CoU]	-3.71921	-3.72109
icsd-185626-01-[Al3Ni2]	-3.71627	-3.71635
icsd-168897-01-[LaI]	-3.71522	-3.71414
icsd-626692-01-[Nickeline-NiAs]	-3.71522	-3.71414
icsd-629406-01-[Cu4Ti3]	-3.69939	-3.69867
icsd-625334-10-[Laves(2H)-MgZn2]	-3.69412	-3.69418
icsd-16606-10-[Nb3Te4]	-3.68429	-3.68587
icsd-652553-01-[AlCr2-MoSi2]	-3.68225	-3.68272
icsd-58607-01-[Au2Ti]	-3.68222	-3.68272
icsd-58471-10-[CuZr2]	-3.68219	-3.68272
icsd-635060-01-[Fersilicite-FeSi]	-3.68202	-3.68222
icsd-16504-10-[CrSi2]	-3.67818	-3.67816
icsd-55492-01-[BaPt]	-3.67451	-3.675
icsd-246555-01-[Co2Nd]	-3.6706	-3.67006
icsd-648572-10-[CuInPt2]	-3.66808	-3.6689
icsd-181127-01-[Auricupride-AuCu3]	-3.66808	-3.6689
icsd-99787-01-[Fe3Pt]	-3.66808	-3.66889
icsd-609153-10-[AlPt3]	-3.66807	-3.66898
icsd-69199-10-[U3Si]	-3.66806	-3.66897
icsd-643301-10-[Au3Cd]	-3.66218	-3.66332
icsd-640726-01-[CuSmP2]	-3.66218	-3.66332
icsd-416747-10-[Al3Zr]	-3.66218	-3.66331
icsd-644708-01-[WC]	-3.66174	-3.66244
icsd-659856-01-[LiPt]	-3.66174	-3.66244
icsd-420250-10-[LiPd2Tl]	-3.66127	-3.66182
icsd-105191-10-[Al3Ti]	-3.66127	-3.66182
icsd-639879-10-[In5In4]	-3.65836	-3.65731
icsd-105726-10-[Pd5Ti3]	-3.65773	-3.65763
icsd-59586-10-[Pd5Th3]	-3.64256	-3.6426
icsd-649037-10-[Ni3Ti]	-3.63289	-3.63434
icsd-69557-01-[CdI2(hP9)]	-3.62795	-3.62774
icsd-625334-01-[Laves(2H)-MgZn2]	-3.62211	-3.62094
icsd-618295-01-[MoC1-x]	-3.62105	-3.6214
icsd-260285-10-[UCl3]	-3.61734	-3.6175
icsd-104506-10-[Ni3Sn]	-3.61726	-3.61749
icsd-107998-01-[MoNi4]	-3.61665	-3.61577
icsd-650527-01-[CsCl]	-3.61633	-3.61536
icsd-611176-10-[Fe2P]	-3.60969	-3.61096
icsd-635642-10-[Hg5Mn2]	-3.60676	-3.61518
icsd-629380-01-[Al3Os2]	-3.60577	-3.60638
icsd-167735-01-[Ru2B3]	-3.60097	-3.60051
icsd-103775-01-[NaTl]	-3.58995	-3.59141
icsd-42773-01-[IrGe4]	-3.58373	-3.59073
icsd-105521-01-[Al5W]	-3.58162	-3.58105
icsd-155842-01-[Co5Fe11]	-3.57274	-3.5731
icsd-106786-01-[Hg2Pt]	-3.56884	-3.57012
icsd-58745-10-[Fe6Ge6Mg]	-3.56765	-3.56612
icsd-161133-01-[Fe2Si(HT)]	-3.56144	-3.5616
icsd-105948-10-[InNi2]	-3.56144	-3.5616
icsd-42472-01-[CoO]	-3.55296	-3.55306
icsd-181788-01-[NaCl]	-3.55295	-3.55309
icsd-639227-01-[Si2U3]	-3.54334	-3.54357
icsd-262070-01-[AlLi(hP8)]	-3.54204	-3.54226
icsd-97006-01-[InMg2]	-3.53048	-3.53024
icsd-655706-01-[Cu2Te(HT)]	-3.52539	-3.52596
icsd-246555-10-[Co2Nd]	-3.49284	-3.49296
icsd-189695-10-[CuHg2Ti]	-3.4834	-3.48358
icsd-188260-01-[Heusler-AlCu2Mn]	-3.4834	-3.48358
icsd-648748-01-[Pd4Se]	-3.48092	-3.48289
icsd-150584-01-[Fe13Ge3]	-3.4783	-3.4785
icsd-5258-10-[FeSi2]	-3.4364	-3.43808
icsd-30446-10-[Fe2B]	-3.41923	-3.41909
icsd-635208-01-[CoGa3]	-3.39572	-3.39604
icsd-424636-01-[MnGa4]	-3.1341	-3.13389
icsd-108762-01-[Hg4Pt]	-3.1341	-3.13389
icsd-639148-01-[NiHg4]	-3.1341	-3.13389

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.64	5.711	5.711	5.711	90.0	90.0	90.0
DFT	11.572	5.7	5.7	5.7	90.0	90.0	90.0

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

1	2	3	4	5	6
138.9	95.1	95.1	0.0	0.0	0.0
95.1	138.9	95.1	0.0	0.0	0.0
95.1	95.1	138.9	0.0	0.0	0.0
0.0	0.0	0.0	-34.2	0.0	0.0
0.0	0.0	0.0	0.0	-34.2	0.0
0.0	0.0	0.0	0.0	0.0	-34.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.362	5.402	2.503	4.728	90.0	90.0	103.4
DFT	10.649	3.897	3.897	4.858	90.0	90.0	120.0

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

1	2	3	4	5	6
184.4	95.3	76.3	0.0	0.0	-0.9
95.3	243.3	94.8	0.0	0.0	-14.0
76.3	94.8	279.2	0.0	0.0	-4.7
0.0	0.0	0.0	114.7	1.0	0.0
0.0	0.0	0.0	1.0	118.7	0.0
-0.9	-14.0	-4.7	0.0	0.0	49.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.582	2.631	2.631	3.863	90.0	90.0	120.0
DFT	11.501	2.629	2.629	3.842	90.0	90.0	120.0

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

1	2	3	4	5	6
119.3	109.5	87.0	0.0	0.0	0.0
109.5	119.3	87.0	0.0	0.0	0.0
87.0	87.0	125.7	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.612	5.341	5.341	3.37	90.0	90.0	90.0
DFT	9.62	5.352	5.352	3.359	90.0	90.0	90.0

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

1	2	3	4	5	6
212.9	65.7	44.4	0.0	0.0	59.1
65.7	212.9	44.4	0.0	0.0	-59.1
44.4	44.4	249.0	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
59.1	-59.1	0.0	0.0	0.0	0.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.826	3.806	3.806	7.082	90.0	90.0	90.0
DFT	12.714	3.774	3.774	7.141	90.0	90.0	90.0

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

1	2	3	4	5	6
38.5	83.8	67.5	0.0	0.0	0.0
83.8	38.5	67.5	0.0	0.0	0.0
67.5	67.5	151.9	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.367	2.833	2.833	2.833	90.0	90.0	90.0
DFT	11.368	2.833	2.833	2.833	90.0	90.0	90.0

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

1	2	3	4	5	6
38.8	136.5	136.5	0.0	0.0	0.0
136.5	38.8	136.5	0.0	0.0	0.0
136.5	136.5	38.8	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	21.7	0.0
0.0	0.0	0.0	0.0	0.0	21.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.926	3.411	3.411	3.411	90.0	90.0	90.0
DFT	9.88	3.406	3.406	3.406	90.0	90.0	90.0

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

1	2	3	4	5	6
302.0	63.0	63.0	0.0	0.0	0.0
63.0	302.0	63.0	0.0	0.0	0.0
63.0	63.0	302.0	0.0	0.0	0.0
0.0	0.0	0.0	0.4	0.0	0.0
0.0	0.0	0.0	0.0	0.4	0.0
0.0	0.0	0.0	0.0	0.0	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.641	3.469	3.469	5.306	90.0	90.0	90.0
DFT	10.733	3.454	3.454	5.398	90.0	90.0	90.0

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

1	2	3	4	5	6
234.3	-4.8	35.5	0.0	0.0	0.0
-4.8	234.3	35.5	0.0	0.0	0.0
35.5	35.5	130.8	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.792	3.915	3.569	14.646	90.0	90.0	90.0
DFT	12.732	3.782	3.782	14.241	90.0	90.0	90.0

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

1	2	3	4	5	6
75.8	63.9	68.8	0.0	0.0	319817.5
63.9	106.5	81.2	0.0	0.0	177535.7
68.8	81.2	136.7	0.0	0.0	191803.8
0.0	0.0	0.0	-86774.2	0.0	-10851.3
0.0	0.0	0.0	0.0	43644.1	62910.3
319817.5	177535.7	191803.8	-10851.3	62910.3	-6794.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.711	4.542	4.542	4.542	90.0	90.0	90.0
DFT	11.496	4.514	4.514	4.514	90.0	90.0	90.0

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

1	2	3	4	5	6
-19.7	127.4	127.4	0.0	0.0	0.0
127.4	-19.7	127.4	0.0	0.0	0.0
127.4	127.4	-19.7	0.0	0.0	0.0
0.0	0.0	0.0	-75.9	0.0	0.0
0.0	0.0	0.0	0.0	-75.9	0.0
0.0	0.0	0.0	0.0	0.0	-75.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.787	7.003	7.003	2.403	90.0	90.0	90.0
DFT	11.768	7.001	7.001	2.401	90.0	90.0	90.0

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

1	2	3	4	5	6
-661633.0	661806.8	37.8	0.0	0.0	0.0
661806.8	-661633.0	37.8	0.0	0.0	0.0
37.8	37.8	260.8	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	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.91	4.735	4.735	4.083	90.0	90.0	120.0
DFT	9.854	4.75	4.75	4.034	90.0	90.0	120.0

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

1	2	3	4	5	6
117.7	98.3	82.4	0.0	0.0	0.1
98.3	91.0	72.0	0.0	0.0	0.0
82.4	72.0	123.9	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	-5.4	0.0
0.1	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.357	3.365	10.699	6.177	90.0	90.0	90.0
DFT	12.488	2.859	11.703	6.718	90.0	90.0	90.0

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

1	2	3	4	5	6
206.6	68.6	68.6	0.0	0.0	0.0
68.6	131.7	78.0	0.0	0.0	0.0
68.6	78.0	131.7	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	51.4	0.0
0.0	0.0	0.0	0.0	0.0	51.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.821	3.511	3.511	6.239	90.0	90.0	90.0
DFT	13.482	3.44	3.44	6.836	90.0	90.0	90.0

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

1	2	3	4	5	6
166.7	123.6	85.9	0.0	0.0	0.0
123.6	166.7	85.9	0.0	0.0	0.0
85.9	85.9	160.8	0.0	0.0	0.0
0.0	0.0	0.0	-6.9	0.0	0.0
0.0	0.0	0.0	0.0	-6.9	0.0
0.0	0.0	0.0	0.0	0.0	70.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.923	6.723	7.459	4.442	90.0	90.0	90.0
DFT	12.843	5.167	8.924	4.457	90.0	90.0	90.0

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

1	2	3	4	5	6
86.4	42.4	-2.3	0.0	122769.7	0.0
42.4	187.4	41.5	0.0	-103446.2	0.0
-2.3	41.5	82.2	0.0	-75016.9	0.0
0.0	0.0	0.0	2.7	-1.7	0.0
122769.7	-103446.2	-75016.9	-1.7	12.6	3918.6
0.0	0.0	0.0	0.0	3918.6	-15585.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.685	5.165	5.165	8.787	90.0	90.0	120.0
DFT	12.756	5.208	5.208	8.688	90.0	90.0	120.0

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

1	2	3	4	5	6
-530526.9	-207485.6	-33811.8	0.0	0.0	-63309.9
-207485.6	168.3	305827.0	0.0	0.0	0.0
-33811.8	305827.0	402363.4	0.0	0.0	-6669.9
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
-63309.9	0.0	-6669.9	0.0	0.0	26667.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.723	6.642	6.642	2.526	90.0	90.0	120.0
DFT	10.616	6.713	6.713	2.448	90.0	90.0	120.0

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

1	2	3	4	5	6
139.0	133.6	67.0	0.0	0.0	0.0
133.6	139.0	67.0	0.0	0.0	0.0
67.0	67.0	149.1	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.03	5.721	5.721	3.981	90.0	90.0	90.0
DFT	13.087	5.995	5.995	3.641	90.0	90.0	90.0

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

1	2	3	4	5	6
131.4	73.4	36.2	0.0	0.0	-2.2
73.4	131.4	36.2	0.0	0.0	2.2
36.2	36.2	94.6	0.0	0.0	0.0
0.0	0.0	0.0	-1.4	0.0	0.0
0.0	0.0	0.0	0.0	-1.4	0.0
-2.2	2.2	0.0	0.0	0.0	15.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.071	4.343	4.343	7.398	90.0	90.0	120.0
DFT	10.093	4.317	4.317	7.503	90.0	90.0	120.0

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

1	2	3	4	5	6
170.5	104.6	98.9	0.0	0.0	0.0
104.6	170.5	98.9	0.0	0.0	0.0
98.9	98.9	157.1	0.0	0.0	0.0
0.0	0.0	0.0	38.8	0.0	0.0
0.0	0.0	0.0	0.0	38.8	0.0
0.0	0.0	0.0	0.0	0.0	33.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.752	4.244	4.244	7.229	81.14	98.86	116.31
DFT	12.399	4.377	4.377	6.727	90.0	90.0	120.0

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

1	2	3	4	5	6
159.9	97.7	42.3	6.9	2.5	-35.0
97.7	134.4	40.4	-7.2	-2.0	9.2
42.3	40.4	224.7	0.1	-0.2	-1.9
6.9	-7.2	0.1	37.1	0.8	1.0
2.5	-2.0	-0.2	0.8	36.3	3.3
-35.0	9.2	-1.9	1.0	3.3	57.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.062	5.934	5.934	5.934	90.0	90.0	90.0
DFT	13.123	5.944	5.944	5.944	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	138.9	138.9	0.0	0.0	0.0
138.9	16.1	138.9	0.0	0.0	0.0
138.9	138.9	16.1	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 (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.26	5.241	3.292	4.856	90.0	90.0	108.31
DFT	12.614	4.081	4.081	5.247	90.0	90.0	120.0

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

1	2	3	4	5	6
168.7	87.3	52.3	0.0	0.0	-13.1
87.3	159.3	32.8	0.0	0.0	16.6
52.3	32.8	158.9	0.0	0.0	7.2
0.0	0.0	0.0	1.1	5.0	0.0
0.0	0.0	0.0	5.0	14.5	0.0
-13.1	16.6	7.2	0.0	0.0	47.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.824	3.716	3.716	3.716	90.0	90.0	90.0
DFT	12.749	3.708	3.708	3.708	90.0	90.0	90.0

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

1	2	3	4	5	6
105.6	75.0	75.0	0.0	0.0	0.0
75.0	105.6	75.0	0.0	0.0	0.0
75.0	75.0	105.6	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.556	2.665	2.665	7.515	90.0	90.0	120.0
DFT	11.603	2.675	2.675	7.49	90.0	90.0	120.0

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

1	2	3	4	5	6
122.8	80.7	96.9	0.0	0.0	0.0
80.7	122.8	96.9	0.0	0.0	0.0
96.9	96.9	311.9	0.0	0.0	0.0
0.0	0.0	0.0	43.3	0.0	0.0
0.0	0.0	0.0	0.0	43.3	0.0
0.0	0.0	0.0	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.833	3.404	3.404	6.788	90.0	90.0	90.0
DFT	9.875	3.402	3.402	6.828	90.0	90.0	90.0

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

1	2	3	4	5	6
273.9	40.6	35.8	0.0	0.0	0.0
40.6	273.9	35.8	0.0	0.0	0.0
35.8	35.8	279.1	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	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.346	6.11	6.11	3.307	90.0	90.0	90.0
DFT	12.185	6.011	6.011	3.373	90.0	90.0	90.0

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

1	2	3	4	5	6
-236095.0	236334.1	86.8	0.0	0.0	0.0
236334.1	-236095.0	86.8	0.0	0.0	0.0
86.8	86.8	218.3	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	50.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.183	5.923	5.923	5.602	90.0	90.0	120.0
DFT	14.314	5.555	5.555	6.427	90.0	90.0	120.0

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

1	2	3	4	5	6
156.4	68.6	54.3	0.0	0.0	0.0
68.6	156.4	54.3	0.0	0.0	0.0
54.3	54.3	103.0	0.0	0.0	0.0
0.0	0.0	0.0	33.2	0.0	0.0
0.0	0.0	0.0	0.0	33.2	0.0
0.0	0.0	0.0	0.0	0.0	43.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.403	4.139	4.139	6.311	90.0	90.0	120.0
DFT	10.457	4.137	4.137	6.348	90.0	90.0	120.0

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

1	2	3	4	5	6
206.4	80.1	95.0	0.0	0.0	0.0
80.1	206.4	95.0	0.0	0.0	0.0
95.0	95.0	176.0	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	63.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.524	5.692	5.692	5.692	90.0	90.0	90.0
DFT	11.528	5.692	5.692	5.692	90.0	90.0	90.0

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

1	2	3	4	5	6
38.9	164.1	164.1	0.0	0.0	0.0
164.1	38.9	164.1	0.0	0.0	0.0
164.1	164.1	38.9	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	-8.1	0.0
0.0	0.0	0.0	0.0	0.0	-8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.945	4.783	4.783	8.031	90.0	90.0	120.0
DFT	9.867	4.793	4.793	7.934	90.0	90.0	120.0

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

1	2	3	4	5	6
130.7	130.3	120.7	0.0	0.0	0.0
130.3	130.7	120.7	0.0	0.0	0.0
120.7	120.7	138.6	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	0.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.838	3.41	3.41	13.538	90.0	90.0	90.0
DFT	9.86	3.401	3.401	13.636	90.0	90.0	90.0

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

1	2	3	4	5	6
302.2	56.6	44.9	0.0	0.0	0.0
56.6	302.2	44.9	0.0	0.0	0.0
44.9	44.9	298.0	0.0	0.0	0.0
0.0	0.0	0.0	-0.7	0.0	0.0
0.0	0.0	0.0	0.0	-0.7	0.0
0.0	0.0	0.0	0.0	0.0	-6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.206	2.552	2.552	3.442	90.0	90.0	90.0
DFT	11.157	2.55	2.55	3.431	90.0	90.0	90.0

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

1	2	3	4	5	6
151.6	79.4	51.5	0.0	0.0	0.0
79.4	151.6	51.5	0.0	0.0	0.0
51.5	51.5	157.7	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	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.928	5.416	5.416	5.416	90.0	90.0	90.0
DFT	9.886	5.408	5.408	5.408	90.0	90.0	90.0

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

1	2	3	4	5	6
49.6	140.8	140.8	-5095.2	0.0	0.0
140.8	49.6	140.8	-25529.5	0.0	0.0
140.8	140.8	49.6	-25529.7	0.0	0.0
-5095.2	-25529.5	-25529.7	19585.1	-252.7	-252.7
0.0	0.0	0.0	-252.7	5.8	0.0
0.0	0.0	0.0	-252.7	0.0	5.8