gtinv-436 (Be-Ge-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	Be
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-409859-01-[La2Sb]	-3.5094	-3.50984
icsd-168897-01-[LaI]	-3.49614	-3.49621
icsd-626692-01-[Nickeline-NiAs]	-3.49611	-3.49621
icsd-42773-10-[IrGe4]	-3.48341	-3.48194
icsd-58745-10-[Fe6Ge6Mg]	-3.48039	-3.48215
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.48014	-3.48007
icsd-248490-01-[Pt2Si]	-3.46026	-3.45992
icsd-638227-01-[Fluorite-CaF2]	-3.46026	-3.45991
icsd-169457-01-[ZrH2]	-3.46025	-3.45992
icsd-659829-10-[Al2Li3]	-3.45357	-3.45268
icsd-185626-01-[Al3Ni2]	-3.45307	-3.45258
icsd-639879-01-[In5In4]	-3.45145	-3.45158
icsd-248490-10-[Pt2Si]	-3.44982	-3.44873
icsd-638227-10-[Fluorite-CaF2]	-3.44982	-3.44905
icsd-169457-10-[ZrH2]	-3.44974	-3.44867
icsd-610464-01-[PbClF/Cu2Sb]	-3.44395	-3.44398
icsd-73839-01-[Ni3S2]	-3.44076	-3.44871
icsd-167735-10-[Ru2B3]	-3.43782	-3.43775
icsd-648748-10-[Pd4Se]	-3.42506	-3.42473
icsd-239-01-[Cu3Se2]	-3.40303	-3.40332
icsd-639148-10-[NiHg4]	-3.39548	-3.3954
icsd-108762-10-[Hg4Pt]	-3.39548	-3.3954
icsd-424636-10-[MnGa4]	-3.39548	-3.3954
icsd-161109-01-[CoSn]	-3.38882	-3.38699
icsd-185626-10-[Al3Ni2]	-3.38772	-3.38832
icsd-30446-01-[Fe2B]	-3.38037	-3.38076
icsd-659829-01-[Al2Li3]	-3.37839	-3.37756
icsd-239-10-[Cu3Se2]	-3.37486	-3.3746
icsd-42773-01-[IrGe4]	-3.37371	-3.37664
icsd-639879-10-[In5In4]	-3.37325	-3.37308
icsd-625334-10-[Laves(2H)-MgZn2]	-3.37239	-3.37246
icsd-107998-10-[MoNi4]	-3.36957	-3.37008
icsd-97006-10-[InMg2]	-3.36941	-3.36931
icsd-107998-01-[MoNi4]	-3.36568	-3.36569
icsd-97006-01-[InMg2]	-3.3625	-3.36208
icsd-618702-01-[ScTe]	-3.35918	-3.35994
icsd-611618-01-[TiAs]	-3.35913	-3.35993
icsd-5258-01-[FeSi2]	-3.35701	-3.35605
icsd-629406-10-[Cu4Ti3]	-3.35198	-3.34499
icsd-611176-01-[Fe2P]	-3.35093	-3.35468
icsd-648572-10-[CuInPt2]	-3.3495	-3.34977
icsd-181127-01-[Auricupride-AuCu3]	-3.3495	-3.34977
icsd-99787-01-[Fe3Pt]	-3.3495	-3.34976
icsd-609153-10-[AlPt3]	-3.3495	-3.34973
icsd-69199-10-[U3Si]	-3.34942	-3.34966
icsd-105521-01-[Al5W]	-3.34664	-3.34605
icsd-73839-10-[Ni3S2]	-3.34295	-3.34499
icsd-416747-10-[Al3Zr]	-3.34243	-3.34168
icsd-643301-10-[Au3Cd]	-3.34243	-3.34168
icsd-640726-01-[CuSmP2]	-3.34243	-3.34167
icsd-105191-10-[Al3Ti]	-3.34128	-3.34168
icsd-420250-10-[LiPd2Tl]	-3.34128	-3.34168
icsd-635208-10-[CoGa3]	-3.3376	-3.33616
icsd-104506-01-[Ni3Sn]	-3.33752	-3.35425
icsd-58471-01-[CuZr2]	-3.3375	-3.33902
icsd-58607-10-[Au2Ti]	-3.33719	-3.33899
icsd-652553-10-[AlCr2-MoSi2]	-3.33686	-3.33902
icsd-30446-10-[Fe2B]	-3.33429	-3.33408
icsd-246555-01-[Co2Nd]	-3.33405	-3.33336
icsd-260285-10-[UCl3]	-3.33394	-3.33368
icsd-104506-10-[Ni3Sn]	-3.33374	-3.33368
icsd-649037-10-[Ni3Ti]	-3.33232	-3.33237
icsd-618295-01-[MoC1-x]	-3.33037	-3.33032
icsd-69557-10-[CdI2(hP9)]	-3.32737	-3.32752
icsd-16606-10-[Nb3Te4]	-3.32654	-3.32631
icsd-635642-10-[Hg5Mn2]	-3.32328	-3.33087
icsd-52294-01-[GeTe(supercell)]	-3.3205	-3.32006
icsd-639037-01-[HgIn]	-3.3205	-3.32006
icsd-659806-01-[GeTe(subcell)]	-3.3205	-3.32006
icsd-105948-01-[InNi2]	-3.31778	-3.31674
icsd-161133-10-[Fe2Si(HT)]	-3.31773	-3.31676
icsd-635642-01-[Hg5Mn2]	-3.31676	-3.32452
icsd-611176-10-[Fe2P]	-3.31594	-3.31695
icsd-610464-10-[PbClF/Cu2Sb]	-3.3145	-3.31444
icsd-639227-10-[Si2U3]	-3.3107	-3.31071
icsd-106786-10-[Hg2Pt]	-3.30489	-3.30494
icsd-103995-10-[Ga3Ti2]	-3.30452	-3.3045
icsd-59586-10-[Pd5Th3]	-3.29886	-3.29875
icsd-629406-01-[Cu4Ti3]	-3.29838	-3.30073
icsd-649037-01-[Ni3Ti]	-3.29648	-3.2969
icsd-16606-01-[Nb3Te4]	-3.29492	-3.29526
icsd-260285-01-[UCl3]	-3.29217	-3.2898
icsd-16504-10-[CrSi2]	-3.28984	-3.29039
icsd-105726-01-[Pd5Ti3]	-3.28499	-3.28586
icsd-409859-10-[La2Sb]	-3.28359	-3.28398
icsd-106786-01-[Hg2Pt]	-3.2774	-3.2775
icsd-58745-01-[Fe6Ge6Mg]	-3.27085	-3.26864
icsd-167735-01-[Ru2B3]	-3.27015	-3.27022
icsd-105726-10-[Pd5Ti3]	-3.26958	-3.26919
icsd-105521-10-[Al5W]	-3.26191	-3.26192
icsd-59586-01-[Pd5Th3]	-3.25871	-3.25941
icsd-58471-10-[CuZr2]	-3.25847	-3.25899
icsd-652553-01-[AlCr2-MoSi2]	-3.25847	-3.25901
icsd-58607-01-[Au2Ti]	-3.25846	-3.25897
icsd-629380-10-[Al3Os2]	-3.25827	-3.25818
icsd-100654-01-[BiSe]	-3.25606	-3.25602
icsd-103995-01-[Ga3Ti2]	-3.25416	-3.25487
icsd-150584-01-[Fe13Ge3]	-3.2528	-3.25108
icsd-150584-10-[Fe13Ge3]	-3.23852	-3.2381
icsd-55492-01-[BaPt]	-3.23641	-3.23695
icsd-648748-01-[Pd4Se]	-3.22589	-3.22693
icsd-181788-01-[NaCl]	-3.22449	-3.22461
icsd-42472-01-[CoO]	-3.22449	-3.22416
icsd-102712-01-[CoU]	-3.21739	-3.21819
icsd-105191-01-[Al3Ti]	-3.2153	-3.21563
icsd-420250-01-[LiPd2Tl]	-3.21529	-3.21562
icsd-643301-01-[Au3Cd]	-3.2129	-3.21376
icsd-416747-01-[Al3Zr]	-3.21281	-3.21375
icsd-640726-10-[CuSmP2]	-3.21279	-3.21375
icsd-69199-01-[U3Si]	-3.21265	-3.21274
icsd-609153-01-[AlPt3]	-3.21265	-3.21291
icsd-181127-10-[Auricupride-AuCu3]	-3.21265	-3.21314
icsd-99787-10-[Fe3Pt]	-3.21265	-3.21314
icsd-648572-01-[CuInPt2]	-3.21265	-3.21314
icsd-105636-01-[PbU]	-3.21116	-3.21125
icsd-611457-01-[NbAs]	-3.21116	-3.21125
icsd-155842-10-[Co5Fe11]	-3.2072	-3.20378
icsd-629380-01-[Al3Os2]	-3.19962	-3.19983
icsd-69557-01-[CdI2(hP9)]	-3.19953	-3.19984
icsd-105948-10-[InNi2]	-3.19931	-3.19979
icsd-161133-01-[Fe2Si(HT)]	-3.19931	-3.19979
icsd-635060-01-[Fersilicite-FeSi]	-3.19822	-3.19842
icsd-106325-01-[BiIn]	-3.19674	-3.19676
icsd-42428-01-[Fe3Pt]	-3.19671	-3.19729
icsd-108707-01-[HgMn]	-3.1966	-3.19745
icsd-59508-01-[AuCu]	-3.1966	-3.19745
icsd-633467-01-[FeSe(tP2)]	-3.1966	-3.19745
icsd-16504-01-[CrSi2]	-3.19392	-3.19377
icsd-655706-10-[Cu2Te(HT)]	-3.19002	-3.19104
icsd-155842-01-[Co5Fe11]	-3.1894	-3.18905
icsd-644708-01-[WC]	-3.18564	-3.18591
icsd-659856-01-[LiPt]	-3.18563	-3.1859
icsd-188260-10-[Heusler-AlCu2Mn]	-3.18262	-3.18409
icsd-189695-01-[CuHg2Ti]	-3.18262	-3.18409
icsd-655706-01-[Cu2Te(HT)]	-3.18199	-3.18156
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.15586	-3.15612
icsd-189695-10-[CuHg2Ti]	-3.15092	-3.15121
icsd-188260-01-[Heusler-AlCu2Mn]	-3.15092	-3.15121
icsd-639227-01-[Si2U3]	-3.14738	-3.14775
icsd-650527-01-[CsCl]	-3.14676	-3.14694
icsd-262070-01-[AlLi(hP8)]	-3.12437	-3.12463
icsd-635208-01-[CoGa3]	-3.11723	-3.11905
icsd-625334-01-[Laves(2H)-MgZn2]	-3.07272	-3.07254
icsd-103775-01-[NaTl]	-3.04155	-3.0415
icsd-240119-01-[AlLi]	-3.04154	-3.0415
icsd-5258-10-[FeSi2]	-3.0168	-3.01865
icsd-424636-01-[MnGa4]	-2.83964	-2.83952
icsd-108762-01-[Hg4Pt]	-2.83964	-2.83952
icsd-639148-01-[NiHg4]	-2.83964	-2.83952
icsd-246555-10-[Co2Nd]	-2.81727	-2.81705

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.18	6.099	6.099	6.099	90.0	90.0	90.0
DFT	14.152	6.095	6.095	6.095	90.0	90.0	90.0

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

1	2	3	4	5	6
88.1	62.6	62.6	0.0	0.0	0.0
62.6	88.1	62.6	0.0	0.0	0.0
62.6	62.6	88.1	0.0	0.0	0.0
0.0	0.0	0.0	5272.8	0.0	0.0
0.0	0.0	0.0	0.0	5278.2	0.0
0.0	0.0	0.0	0.0	0.0	5272.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.013	5.775	5.405	4.825	90.0	90.0	151.41
DFT	11.91	4.083	4.083	4.948	90.0	90.0	120.0

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

1	2	3	4	5	6
146.7	74.3	47.8	0.0	0.0	-10.3
74.3	140.9	91.1	0.0	0.0	3.0
47.8	91.1	211.1	0.0	0.0	-14.8
0.0	0.0	0.0	86.9	-5.3	0.0
0.0	0.0	0.0	-5.3	94.7	0.0
-10.3	3.0	-14.8	0.0	0.0	39.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.213	2.849	2.849	3.572	90.0	90.0	101.29
DFT	14.213	3.001	3.001	3.644	90.0	90.0	120.0

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

1	2	3	4	5	6
85.1	66.3	21.4	0.0	0.0	10.3
66.3	97.8	21.6	0.0	0.0	17.3
21.4	21.6	112.6	0.0	0.0	0.0
0.0	0.0	0.0	-17.1	-11.1	0.0
0.0	0.0	0.0	-11.1	-12.7	0.0
10.3	17.3	0.0	0.0	0.0	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.401	5.49	5.49	3.45	90.0	90.0	90.0
DFT	10.384	5.486	5.486	3.45	90.0	90.0	90.0

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

1	2	3	4	5	6
201.5	68.6	34.1	0.0	0.0	51.9
68.6	201.5	34.1	0.0	0.0	-51.9
34.1	34.1	234.6	0.0	0.0	0.0
0.0	0.0	0.0	-20.1	0.0	0.0
0.0	0.0	0.0	0.0	-20.1	0.0
51.9	-51.9	0.0	0.0	0.0	-21.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.063	3.92	3.92	8.883	90.0	90.0	90.0
DFT	17.02	3.93	3.93	8.816	90.0	90.0	90.0

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

1	2	3	4	5	6
-22077.9	32280.1	6626.3	0.0	-6215.6	0.0
32280.1	87993.4	3562.3	6215.6	0.0	0.0
6626.3	3562.3	62.5	0.0	0.0	0.0
0.0	6215.6	0.0	-2.4	0.0	0.0
-6215.6	0.0	0.0	0.0	-2.4	0.0
0.0	0.0	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.963	3.034	3.034	3.034	90.0	90.0	90.0
DFT	13.996	3.036	3.036	3.036	90.0	90.0	90.0

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

1	2	3	4	5	6
36.1	81.1	81.1	0.0	0.0	0.0
81.1	36.1	81.1	0.0	0.0	0.0
81.1	81.1	36.1	0.0	0.0	0.0
0.0	0.0	0.0	-12.4	0.0	0.0
0.0	0.0	0.0	0.0	-12.4	0.0
0.0	0.0	0.0	0.0	0.0	-12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.781	3.507	3.507	3.507	90.0	90.0	90.0
DFT	10.757	3.504	3.504	3.504	90.0	90.0	90.0

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

1	2	3	4	5	6
234.0	43.0	43.0	0.0	0.0	0.0
43.0	234.0	43.0	0.0	0.0	0.0
43.0	43.0	234.0	0.0	0.0	0.0
0.0	0.0	0.0	13.5	0.0	0.0
0.0	0.0	0.0	0.0	13.5	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.932	3.614	3.614	5.48	90.0	90.0	90.0
DFT	11.908	3.607	3.607	5.493	90.0	90.0	90.0

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

1	2	3	4	5	6
167.2	-4.9	64.2	0.0	0.0	0.0
-4.9	167.2	64.2	0.0	0.0	0.0
64.2	64.2	142.5	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.812	3.836	6.28	14.103	90.0	90.0	127.65
DFT	17.081	3.86	3.86	18.339	90.0	90.0	90.0

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

1	2	3	4	5	6
99.1	61.4	52.9	0.0	0.0	0.0
61.4	98.9	48.8	0.0	0.0	0.0
52.9	48.8	101.4	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	41.4	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.61	4.978	4.731	4.978	75.19	80.18	75.19
DFT	13.89	4.808	4.808	4.808	90.0	90.0	90.0

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

1	2	3	4	5	6
131.9	77.3	52.5	-4.1	7.1	-2.3
77.3	152.6	77.0	5.3	-14.5	11.2
52.5	77.0	133.3	-9.6	7.7	-6.4
-4.1	5.3	-9.6	32.4	5.5	13.9
7.1	-14.5	7.7	5.5	29.8	-1.3
-2.3	11.2	-6.4	13.9	-1.3	45.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.069	6.61	8.002	3.693	133.93	90.0	90.0
DFT	13.446	6.681	6.681	3.012	90.0	90.0	90.0

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

1	2	3	4	5	6
142.6	32.8	48.2	-19.5	0.0	0.0
32.8	101.9	51.3	-12.1	0.0	0.0
48.2	51.3	153.2	7.5	0.0	0.0
-19.5	-12.1	7.5	67.6	0.0	0.0
0.0	0.0	0.0	0.0	31.3	5.2
0.0	0.0	0.0	0.0	5.2	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.813	4.512	13.727	3.569	90.0	90.0	90.0
DFT	10.94	5.148	8.999	3.779	90.0	90.0	90.0

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

1	2	3	4	5	6
219.7	33.7	50.4	0.0	0.0	0.0
33.7	159.2	50.5	0.0	0.0	0.0
50.4	50.5	194.9	0.0	0.0	0.0
0.0	0.0	0.0	30.7	0.0	0.0
0.0	0.0	0.0	0.0	92.1	0.0
0.0	0.0	0.0	0.0	0.0	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.967	3.813	10.893	7.354	90.0	90.0	90.0
DFT	16.969	3.8	10.698	7.514	90.0	90.0	90.0

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

1	2	3	4	5	6
92.9	66.6	60.9	0.0	0.0	-53065.3
66.6	148.5	62.4	0.0	0.0	-53913.8
60.9	62.4	88.0	0.0	0.0	16017.7
0.0	0.0	0.0	58979.8	0.0	-14740.4
0.0	0.0	0.0	0.0	-8.9	-3.4
-53065.3	-53913.8	16017.7	-14740.4	-3.4	28.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.329	3.903	3.903	6.432	90.0	90.0	90.0
DFT	16.232	3.919	3.919	6.341	90.0	90.0	90.0

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

1	2	3	4	5	6
47.9	47.1	21.7	0.0	0.0	0.0
47.1	47.9	21.7	0.0	0.0	0.0
21.7	21.7	102.4	0.0	0.0	0.0
0.0	0.0	0.0	-45824.0	0.0	0.0
0.0	0.0	0.0	0.0	-45824.0	0.0
0.0	0.0	0.0	0.0	0.0	41.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.207	5.406	14.414	3.533	90.0	90.0	90.0
DFT	16.952	5.415	14.115	3.549	90.0	90.0	90.0

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

1	2	3	4	5	6
93.6	50.7	25.6	0.0	0.0	0.0
50.7	97.1	63.3	0.0	0.0	0.0
25.6	63.3	70.4	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	1.9	0.0
0.0	0.0	0.0	0.0	0.0	-19062.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.229	7.693	7.693	5.691	90.0	90.0	120.0
DFT	17.4	6.75	6.75	7.055	90.0	90.0	120.0

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

1	2	3	4	5	6
96.0	90.9	76.1	0.0	0.0	-3.2
90.9	96.0	76.1	0.0	0.0	2.2
76.1	76.1	100.8	0.0	0.0	1.5
0.0	0.0	0.0	12.3	0.0	2.2
0.0	0.0	0.0	0.0	12.3	1.3
-3.2	2.2	1.5	2.2	1.3	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.65	6.295	6.295	3.574	90.0	90.0	126.49
DFT	12.364	6.086	6.086	3.47	90.0	90.0	120.0

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

1	2	3	4	5	6
105.5	67.0	23.5	0.0	0.0	-3.7
67.0	124.7	29.9	0.0	0.0	16.7
23.5	29.9	160.7	0.0	0.0	4.3
0.0	0.0	0.0	15.9	7.7	0.0
0.0	0.0	0.0	7.7	4.5	0.0
-3.7	16.7	4.3	0.0	0.0	30.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.318	8.56	8.089	2.799	90.0	109.09	90.0
DFT	17.565	7.676	7.676	2.981	90.0	90.0	90.0

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

1	2	3	4	5	6
83.5	69.9	45.1	0.0	8.2	0.0
69.9	90.2	39.9	0.0	11.8	0.0
45.1	39.9	101.7	0.0	-15.3	0.0
0.0	0.0	0.0	12.0	0.0	9.3
8.2	11.8	-15.3	0.0	18.0	0.0
0.0	0.0	0.0	9.3	0.0	35.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.273	4.303	4.303	9.183	90.0	90.0	120.0
DFT	12.02	4.346	4.346	8.818	90.0	90.0	120.0

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

1	2	3	4	5	6
148.2	67.6	61.1	0.0	0.0	0.0
67.6	148.2	61.1	0.0	0.0	0.0
61.1	61.1	65.9	0.0	0.0	0.0
0.0	0.0	0.0	-22.4	0.0	0.0
0.0	0.0	0.0	0.0	-22.4	0.0
0.0	0.0	0.0	0.0	0.0	40.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.232	6.496	3.838	7.512	82.31	112.87	115.88
DFT	15.946	4.82	4.82	7.134	90.0	90.0	120.0

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

1	2	3	4	5	6
69.6	64.0	46.4	-0.9	11.8	10.6
64.0	93.6	51.6	5.1	-1.8	0.9
46.4	51.6	96.6	6.6	2.5	2.9
-0.9	5.1	6.6	29.6	1.6	-0.9
11.8	-1.8	2.5	1.6	15.6	0.8
10.6	0.9	2.9	-0.9	0.8	30.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.012	6.481	6.481	6.481	90.0	90.0	90.0
DFT	17.002	6.479	6.479	6.479	90.0	90.0	90.0

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

1	2	3	4	5	6
24.6	62.6	62.6	0.0	0.0	0.0
62.6	24.6	62.6	0.0	0.0	0.0
62.6	62.6	24.6	0.0	0.0	0.0
0.0	0.0	0.0	-54.3	0.0	0.0
0.0	0.0	0.0	0.0	-54.3	0.0
0.0	0.0	0.0	0.0	0.0	-54.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.094	3.934	3.934	7.651	90.0	90.0	120.0
DFT	17.054	3.923	3.923	7.676	90.0	90.0	120.0

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

1	2	3	4	5	6
118.0	91.1	34.0	0.0	0.0	0.0
91.1	118.0	34.0	0.0	0.0	0.0
34.0	34.0	72.9	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.095	4.089	4.089	4.089	90.0	90.0	90.0
DFT	17.054	4.086	4.086	4.086	90.0	90.0	90.0

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

1	2	3	4	5	6
48.5	68.6	68.6	0.0	0.0	0.0
68.6	48.5	68.6	0.0	0.0	0.0
68.6	68.6	48.5	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.81	3.813	3.813	4.387	90.0	90.0	120.0
DFT	13.93	3.794	3.794	4.469	90.0	90.0	120.0

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

1	2	3	4	5	6
152.9	97.6	43.4	0.0	0.0	0.0
97.6	152.9	43.4	0.0	0.0	0.0
43.4	43.4	137.9	0.0	0.0	0.0
0.0	0.0	0.0	45.2	0.0	0.0
0.0	0.0	0.0	0.0	45.2	0.0
0.0	0.0	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.822	3.505	3.505	7.046	90.0	90.0	90.0
DFT	10.776	3.499	3.499	7.043	90.0	90.0	90.0

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

1	2	3	4	5	6
277.0	55.1	33.8	0.0	0.0	0.0
55.1	277.0	33.8	0.0	0.0	0.0
33.8	33.8	233.1	0.0	0.0	0.0
0.0	0.0	0.0	-30.1	0.0	0.0
0.0	0.0	0.0	0.0	-30.1	0.0
0.0	0.0	0.0	0.0	0.0	-2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.858	6.449	6.449	3.572	90.0	90.0	90.0
DFT	14.781	6.399	6.399	3.61	90.0	90.0	90.0

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

1	2	3	4	5	6
119.7	92.6	70.5	0.0	0.0	0.0
92.6	119.7	70.5	0.0	0.0	0.0
70.5	70.5	106.0	0.0	0.0	0.0
0.0	0.0	0.0	18.8	0.0	0.0
0.0	0.0	0.0	0.0	18.8	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.191	5.951	5.951	5.83	90.0	90.0	92.45
DFT	18.442	6.486	6.486	6.074	90.0	90.0	120.0

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

1	2	3	4	5	6
67.8	65.8	25.1	0.0	0.0	7.0
65.8	69.1	24.9	0.0	0.0	8.3
25.1	24.9	115.1	0.0	0.0	-2.6
0.0	0.0	0.0	3.6	3.1	0.0
0.0	0.0	0.0	3.1	3.3	0.0
7.0	8.3	-2.6	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.766	3.781	3.792	9.474	90.0	90.0	122.22
DFT	11.762	4.256	4.256	6.748	90.0	90.0	120.0

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

1	2	3	4	5	6
168.9	33.9	41.2	0.0	0.0	9.3
33.9	193.1	51.7	0.0	0.0	-1.5
41.2	51.7	68.2	0.0	0.0	-13.8
0.0	0.0	0.0	-246242.8	-191344.6	0.0
0.0	0.0	0.0	-191344.6	-136453.9	0.0
9.3	-1.5	-13.8	0.0	0.0	59.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.392	6.129	6.129	6.129	90.0	90.0	90.0
DFT	14.437	6.136	6.136	6.136	90.0	90.0	90.0

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

1	2	3	4	5	6
41.3	106.5	106.5	0.0	0.0	0.0
106.5	41.3	106.5	0.0	0.0	0.0
106.5	106.5	41.3	0.0	0.0	0.0
0.0	0.0	0.0	-107.7	0.0	0.0
0.0	0.0	0.0	0.0	-107.7	0.0
0.0	0.0	0.0	0.0	0.0	-107.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.103	5.699	5.699	7.675	90.0	90.0	134.54
DFT	10.884	5.151	5.151	7.58	90.0	90.0	120.0

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

1	2	3	4	5	6
156.1	74.3	58.4	0.0	0.0	-3.4
74.3	186.5	72.5	0.0	0.0	18.8
58.4	72.5	184.8	0.0	0.0	7.1
0.0	0.0	0.0	84.0	18.0	0.0
0.0	0.0	0.0	18.0	48.7	0.0
-3.4	18.8	7.1	0.0	0.0	48.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.715	3.498	3.498	14.014	90.0	90.0	90.0
DFT	10.764	3.499	3.499	14.067	90.0	90.0	90.0

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

1	2	3	4	5	6
250.3	36.9	46.8	0.0	0.0	0.0
36.9	250.3	46.8	0.0	0.0	0.0
46.8	46.8	218.0	0.0	0.0	0.0
0.0	0.0	0.0	-32.8	0.0	0.0
0.0	0.0	0.0	0.0	-32.8	0.0
0.0	0.0	0.0	0.0	0.0	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.801	2.798	2.798	3.525	90.0	90.0	90.0
DFT	13.811	2.792	2.792	3.543	90.0	90.0	90.0

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

1	2	3	4	5	6
128.6	99.7	36.7	0.0	0.0	0.0
99.7	128.6	36.7	0.0	0.0	0.0
36.7	36.7	145.0	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	-16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.057	5.614	5.614	5.614	90.0	90.0	90.0
DFT	11.02	5.608	5.608	5.608	90.0	90.0	90.0

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

1	2	3	4	5	6
9.6	120.7	120.7	88042.9	-6591.7	0.0
120.7	9.6	120.7	-20699.4	-45767.9	0.0
120.7	120.7	9.6	132270.3	-57316.7	0.0
88042.9	-20699.4	132270.3	107470.2	0.0	0.0
-6591.7	-45767.9	-57316.7	0.0	-71205.7	0.0
0.0	0.0	0.0	0.0	0.0	103715.1