gtinv-416 (Si-Pb-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	Si
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-167735-01-[Ru2B3]	-3.89757	-3.89831
icsd-58745-10-[Fe6Ge6Mg]	-3.87842	-3.87832
icsd-42773-01-[IrGe4]	-3.85004	-3.86103
icsd-97006-01-[InMg2]	-3.77306	-3.77226
icsd-107998-01-[MoNi4]	-3.75332	-3.75487
icsd-105521-01-[Al5W]	-3.72366	-3.72416
icsd-610464-01-[PbClF/Cu2Sb]	-3.67966	-3.68018
icsd-106786-01-[Hg2Pt]	-3.67348	-3.67489
icsd-30446-10-[Fe2B]	-3.67341	-3.67309
icsd-150584-01-[Fe13Ge3]	-3.67071	-3.67135
icsd-649037-10-[Ni3Ti]	-3.6699	-3.67097
icsd-260285-10-[UCl3]	-3.66936	-3.66757
icsd-104506-10-[Ni3Sn]	-3.66521	-3.66953
icsd-69199-10-[U3Si]	-3.65844	-3.66024
icsd-69557-01-[CdI2(hP9)]	-3.65011	-3.65045
icsd-409859-01-[La2Sb]	-3.64614	-3.64633
icsd-635642-10-[Hg5Mn2]	-3.63377	-3.63378
icsd-59586-10-[Pd5Th3]	-3.62463	-3.62478
icsd-58471-10-[CuZr2]	-3.62441	-3.62515
icsd-652553-01-[AlCr2-MoSi2]	-3.62441	-3.62515
icsd-58607-01-[Au2Ti]	-3.62441	-3.62514
icsd-648748-01-[Pd4Se]	-3.6237	-3.62371
icsd-239-01-[Cu3Se2]	-3.6222	-3.62185
icsd-659829-10-[Al2Li3]	-3.61623	-3.61542
icsd-611176-10-[Fe2P]	-3.61149	-3.61901
icsd-639879-01-[In5In4]	-3.58598	-3.58637
icsd-625334-10-[Laves(2H)-MgZn2]	-3.55733	-3.5569
icsd-246555-01-[Co2Nd]	-3.54472	-3.54405
icsd-629406-01-[Cu4Ti3]	-3.51879	-3.51967
icsd-185626-01-[Al3Ni2]	-3.51744	-3.51775
icsd-105726-10-[Pd5Ti3]	-3.51743	-3.51789
icsd-103995-10-[Ga3Ti2]	-3.5014	-3.5018
icsd-16504-10-[CrSi2]	-3.48763	-3.48821
icsd-155842-01-[Co5Fe11]	-3.48748	-3.48707
icsd-629380-01-[Al3Os2]	-3.46543	-3.46565
icsd-16606-10-[Nb3Te4]	-3.45988	-3.46285
icsd-659829-01-[Al2Li3]	-3.43388	-3.43451
icsd-189695-10-[CuHg2Ti]	-3.4174	-3.41747
icsd-188260-01-[Heusler-AlCu2Mn]	-3.4174	-3.41747
icsd-420250-10-[LiPd2Tl]	-3.4038	-3.405
icsd-105191-10-[Al3Ti]	-3.40379	-3.40501
icsd-181127-01-[Auricupride-AuCu3]	-3.40313	-3.40342
icsd-648572-10-[CuInPt2]	-3.40313	-3.40342
icsd-609153-10-[AlPt3]	-3.40309	-3.40338
icsd-643301-10-[Au3Cd]	-3.40309	-3.40405
icsd-99787-01-[Fe3Pt]	-3.40307	-3.4034
icsd-416747-10-[Al3Zr]	-3.40297	-3.40404
icsd-640726-01-[CuSmP2]	-3.40296	-3.40403
icsd-16606-01-[Nb3Te4]	-3.37969	-3.3816
icsd-73839-01-[Ni3S2]	-3.37619	-3.37643
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.37606	-3.37749
icsd-635208-01-[CoGa3]	-3.37396	-3.37391
icsd-169457-01-[ZrH2]	-3.33749	-3.33699
icsd-100654-01-[BiSe]	-3.33192	-3.3318
icsd-655706-01-[Cu2Te(HT)]	-3.33034	-3.33017
icsd-5258-10-[FeSi2]	-3.32441	-3.32401
icsd-629406-10-[Cu4Ti3]	-3.32335	-3.32214
icsd-239-10-[Cu3Se2]	-3.31564	-3.31466
icsd-639227-10-[Si2U3]	-3.28668	-3.28752
icsd-105948-10-[InNi2]	-3.27944	-3.27922
icsd-161133-01-[Fe2Si(HT)]	-3.27944	-3.27922
icsd-102712-01-[CoU]	-3.24998	-3.25021
icsd-618295-01-[MoC1-x]	-3.24092	-3.24043
icsd-161109-01-[CoSn]	-3.23121	-3.23152
icsd-639879-10-[In5In4]	-3.2261	-3.22622
icsd-103995-01-[Ga3Ti2]	-3.21261	-3.21334
icsd-181788-01-[NaCl]	-3.20922	-3.20895
icsd-42472-01-[CoO]	-3.20911	-3.20882
icsd-635060-01-[Fersilicite-FeSi]	-3.20835	-3.20906
icsd-30446-01-[Fe2B]	-3.20592	-3.20804
icsd-108707-01-[HgMn]	-3.193	-3.19258
icsd-59508-01-[AuCu]	-3.193	-3.19258
icsd-633467-01-[FeSe(tP2)]	-3.193	-3.19258
icsd-106325-01-[BiIn]	-3.19299	-3.19156
icsd-42428-01-[Fe3Pt]	-3.19297	-3.19256
icsd-639227-01-[Si2U3]	-3.18832	-3.18803
icsd-650527-01-[CsCl]	-3.1874	-3.18874
icsd-638227-10-[Fluorite-CaF2]	-3.18485	-3.18482
icsd-248490-10-[Pt2Si]	-3.18484	-3.18512
icsd-169457-10-[ZrH2]	-3.18482	-3.18519
icsd-185626-10-[Al3Ni2]	-3.18313	-3.18275
icsd-629380-10-[Al3Os2]	-3.18109	-3.18153
icsd-55492-01-[BaPt]	-3.17865	-3.17826
icsd-105636-01-[PbU]	-3.17492	-3.17496
icsd-611457-01-[NbAs]	-3.17492	-3.17496
icsd-105726-01-[Pd5Ti3]	-3.17468	-3.17503
icsd-611176-01-[Fe2P]	-3.16917	-3.16877
icsd-652553-10-[AlCr2-MoSi2]	-3.16633	-3.16429
icsd-58607-10-[Au2Ti]	-3.16633	-3.16429
icsd-58471-01-[CuZr2]	-3.16628	-3.16422
icsd-73839-10-[Ni3S2]	-3.14643	-3.14624
icsd-5258-01-[FeSi2]	-3.13871	-3.13834
icsd-240119-01-[AlLi]	-3.13664	-3.137
icsd-103775-01-[NaTl]	-3.13662	-3.13437
icsd-52294-01-[GeTe(supercell)]	-3.13415	-3.13408
icsd-639037-01-[HgIn]	-3.13415	-3.13408
icsd-659806-01-[GeTe(subcell)]	-3.13415	-3.13408
icsd-611618-01-[TiAs]	-3.13156	-3.13289
icsd-618702-01-[ScTe]	-3.13155	-3.13289
icsd-168897-01-[LaI]	-3.12775	-3.12808
icsd-626692-01-[Nickeline-NiAs]	-3.12775	-3.12808
icsd-409859-10-[La2Sb]	-3.12656	-3.12724
icsd-659856-01-[LiPt]	-3.12313	-3.1243
icsd-644708-01-[WC]	-3.12313	-3.1243
icsd-59586-01-[Pd5Th3]	-3.1195	-3.11948
icsd-610464-10-[PbClF/Cu2Sb]	-3.11704	-3.11724
icsd-161133-10-[Fe2Si(HT)]	-3.11648	-3.11429
icsd-105948-01-[InNi2]	-3.11644	-3.11429
icsd-262070-01-[AlLi(hP8)]	-3.0999	-3.09853
icsd-635208-10-[CoGa3]	-3.09922	-3.09569
icsd-106786-10-[Hg2Pt]	-3.09374	-3.09274
icsd-107998-10-[MoNi4]	-3.08779	-3.08756
icsd-69557-10-[CdI2(hP9)]	-3.087	-3.08838
icsd-155842-10-[Co5Fe11]	-3.07834	-3.08148
icsd-16504-01-[CrSi2]	-3.0773	-3.07875
icsd-648748-10-[Pd4Se]	-3.07545	-3.07408
icsd-655706-10-[Cu2Te(HT)]	-3.07494	-3.07294
icsd-42773-10-[IrGe4]	-3.07274	-3.07259
icsd-638227-01-[Fluorite-CaF2]	-3.06663	-3.06571
icsd-248490-01-[Pt2Si]	-3.06663	-3.06637
icsd-635642-01-[Hg5Mn2]	-3.06635	-3.06618
icsd-69199-01-[U3Si]	-3.0538	-3.05382
icsd-609153-01-[AlPt3]	-3.0538	-3.05383
icsd-648572-01-[CuInPt2]	-3.0538	-3.05407
icsd-99787-10-[Fe3Pt]	-3.0538	-3.05407
icsd-181127-10-[Auricupride-AuCu3]	-3.0538	-3.05407
icsd-643301-01-[Au3Cd]	-3.05245	-3.05347
icsd-416747-01-[Al3Zr]	-3.05245	-3.05347
icsd-640726-10-[CuSmP2]	-3.05245	-3.05347
icsd-105191-01-[Al3Ti]	-3.05208	-3.05238
icsd-420250-01-[LiPd2Tl]	-3.05207	-3.05238
icsd-649037-01-[Ni3Ti]	-3.05001	-3.04988
icsd-104506-01-[Ni3Sn]	-3.04827	-3.05097
icsd-260285-01-[UCl3]	-3.04824	-3.05075
icsd-167735-10-[Ru2B3]	-3.03626	-3.03745
icsd-188260-10-[Heusler-AlCu2Mn]	-3.01804	-3.01834
icsd-189695-01-[CuHg2Ti]	-3.01804	-3.01834
icsd-97006-10-[InMg2]	-3.01701	-3.01835
icsd-105521-10-[Al5W]	-3.01193	-3.01167
icsd-150584-10-[Fe13Ge3]	-3.00115	-2.99958
icsd-625334-01-[Laves(2H)-MgZn2]	-2.97591	-2.97576
icsd-424636-10-[MnGa4]	-2.95842	-2.95838
icsd-639148-10-[NiHg4]	-2.95842	-2.95838
icsd-108762-10-[Hg4Pt]	-2.95842	-2.95838
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.92403	-2.92392
icsd-424636-01-[MnGa4]	-2.89828	-2.8983
icsd-108762-01-[Hg4Pt]	-2.89828	-2.8983
icsd-639148-01-[NiHg4]	-2.89828	-2.8983
icsd-58745-01-[Fe6Ge6Mg]	-2.84059	-2.83885
icsd-246555-10-[Co2Nd]	-2.71228	-2.71207

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.15	7.383	7.383	7.383	90.0	90.0	90.0
DFT	25.024	7.37	7.37	7.37	90.0	90.0	90.0

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

1	2	3	4	5	6
-40.4	84.2	45221.1	0.0	-48231.5	26552.1
84.2	-40.4	45221.3	0.0	-14879.0	48231.8
45221.1	45221.3	49051.8	-8977.3	-32131.8	28845.6
0.0	0.0	-8977.3	59445.7	95796.6	36770.5
-48231.5	-14879.0	-32131.8	95796.6	88666.9	-65630.8
26552.1	48231.8	28845.6	36770.5	-65630.8	88666.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.935	8.118	3.561	5.263	90.0	90.0	120.13
DFT	21.735	5.089	5.089	5.814	90.0	90.0	120.0

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

1	2	3	4	5	6
125.5	55.7	73.0	0.0	0.0	6.9
55.7	60.5	57.2	0.0	0.0	-9.7
73.0	57.2	109.9	0.0	0.0	4.7
0.0	0.0	0.0	31.5	-2.0	0.0
0.0	0.0	0.0	-2.0	37.3	0.0
6.9	-9.7	4.7	0.0	0.0	22.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.517	3.354	3.354	5.032	90.0	90.0	120.0
DFT	24.522	3.311	3.311	5.166	90.0	90.0	120.0

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

1	2	3	4	5	6
58.0	50.9	52.4	0.0	0.0	0.0
50.9	58.0	52.4	0.0	0.0	0.0
52.4	52.4	82.4	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	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.562	7.593	7.593	3.393	90.0	90.0	90.0
DFT	19.599	7.635	7.635	3.362	90.0	90.0	90.0

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

1	2	3	4	5	6
-3509.9	3600.8	3162.1	0.0	0.0	49717.8
3600.8	-3515.7	4950.6	0.0	0.0	-49717.8
3162.1	4950.6	18305.7	0.0	0.0	23948.3
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
49717.8	-49717.8	23948.3	0.0	0.0	-95918.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.072	4.875	4.875	9.45	90.0	90.0	90.0
DFT	28.253	4.844	4.844	9.633	90.0	90.0	90.0

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

1	2	3	4	5	6
41.9	55.1	39.7	0.0	0.0	0.0
55.1	41.9	39.7	0.0	0.0	0.0
39.7	39.7	44.3	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	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.288	3.649	3.649	3.649	90.0	90.0	90.0
DFT	24.08	3.638	3.638	3.638	90.0	90.0	90.0

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

1	2	3	4	5	6
38.1	48.0	48.0	0.0	0.0	0.0
48.0	38.1	48.0	0.0	0.0	0.0
48.0	48.0	38.1	0.0	0.0	0.0
0.0	0.0	0.0	14.8	0.0	0.0
0.0	0.0	0.0	0.0	14.8	0.0
0.0	0.0	0.0	0.0	0.0	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.405	4.338	4.338	4.338	90.0	90.0	90.0
DFT	20.27	4.328	4.328	4.328	90.0	90.0	90.0

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

1	2	3	4	5	6
41.6	50.9	50.9	0.0	0.0	0.0
50.9	41.6	50.9	0.0	0.0	0.0
50.9	50.9	41.6	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	12.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.328	4.039	4.039	7.843	90.0	90.0	90.0
DFT	21.809	3.795	3.795	9.088	90.0	90.0	90.0

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

1	2	3	4	5	6
71.5	46.3	57.6	0.0	0.0	0.0
46.3	71.5	57.6	0.0	0.0	0.0
57.6	57.6	72.7	0.0	0.0	0.0
0.0	0.0	0.0	-5756.1	0.0	0.0
0.0	0.0	0.0	0.0	-5756.1	0.0
0.0	0.0	0.0	0.0	0.0	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.112	4.854	4.854	19.091	90.0	90.0	90.0
DFT	28.237	4.847	4.847	19.231	90.0	90.0	90.0

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

1	2	3	4	5	6
51.7	53.2	44.2	0.0	0.0	0.0
53.2	51.7	44.2	0.0	0.0	0.0
44.2	44.2	57.1	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	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.102	5.856	5.856	5.856	90.0	90.0	90.0
DFT	25.335	5.874	5.874	5.874	90.0	90.0	90.0

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

1	2	3	4	5	6
91.5	1.2	1.2	0.0	0.0	0.0
1.2	91.5	1.2	0.0	0.0	0.0
1.2	1.2	91.5	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	13.4	0.0
0.0	0.0	0.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.735	8.873	8.873	3.142	90.0	90.0	90.0
DFT	24.64	8.65	8.65	3.293	90.0	90.0	90.0

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

1	2	3	4	5	6
3.6	118.2	43.3	0.0	0.0	0.0
118.2	10.0	70.4	0.0	0.0	0.0
43.3	70.4	95.0	0.0	0.0	0.0
0.0	0.0	0.0	-57.8	0.0	0.0
0.0	0.0	0.0	0.0	-57.8	0.0
0.0	0.0	0.0	0.0	0.0	50.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.837	6.77	11.726	4.199	90.0	90.0	90.0
DFT	20.744	6.592	11.454	4.395	90.0	90.0	90.0

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

1	2	3	4	5	6
66.2	51.6	49.4	0.0	0.0	0.0
51.6	66.2	49.4	0.0	0.0	0.0
49.4	49.4	70.9	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	10.1	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.561	4.428	13.929	8.042	90.0	90.0	90.0
DFT	27.554	4.477	13.973	7.928	90.0	90.0	90.0

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

1	2	3	4	5	6
67.3	49.9	49.9	0.0	0.0	0.0
49.9	62.3	54.0	0.0	0.0	0.0
49.9	54.0	62.3	0.0	0.0	0.0
0.0	0.0	0.0	4.1	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.868	4.594	4.594	7.924	90.0	90.0	90.0
DFT	28.39	4.701	4.701	7.708	90.0	90.0	90.0

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

1	2	3	4	5	6
60.0	50.3	48.6	0.0	0.0	0.0
50.3	60.0	48.6	0.0	0.0	0.0
48.6	48.6	70.0	0.0	0.0	0.0
0.0	0.0	0.0	-7755.0	0.0	0.0
0.0	0.0	0.0	0.0	-7755.0	0.0
0.0	0.0	0.0	0.0	0.0	21.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.533	7.569	7.569	4.762	90.0	90.0	120.0
DFT	28.034	6.822	6.822	5.564	90.0	90.0	120.0

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

1	2	3	4	5	6
39.7	32.3	42.4	0.0	0.0	0.0
32.3	39.7	42.4	0.0	0.0	0.0
42.4	42.4	58.5	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.041	6.839	6.839	11.076	90.0	90.0	120.0
DFT	28.209	6.829	6.829	11.176	90.0	90.0	120.0

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

1	2	3	4	5	6
57.7	-30957.2	36.4	2.0	-1.1	1.3
-30957.2	-63702.0	-55778.4	0.0	-29054.7	0.0
36.4	-55778.4	66.4	0.0	0.0	0.0
2.0	0.0	0.0	4.6	0.0	0.0
-1.1	-29054.7	0.0	0.0	4.6	0.0
1.3	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.531	3.638	16.884	6.897	88.71	90.0	90.0
DFT	23.276	3.885	16.513	6.531	90.0	90.0	90.0

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

1	2	3	4	5	6
78.7	39.4	45.2	-3.3	0.0	0.0
39.4	57.2	49.7	-1.6	0.0	0.0
45.2	49.7	95.8	1.1	0.0	0.0
-3.3	-1.6	1.1	10.9	0.0	0.0
0.0	0.0	0.0	0.0	6.7	-1.8
0.0	0.0	0.0	0.0	-1.8	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.793	8.947	8.947	3.597	90.0	90.0	90.0
DFT	29.097	8.691	8.691	3.852	90.0	90.0	90.0

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

1	2	3	4	5	6
51.9	42.1	34.7	0.0	0.0	5.9
42.1	51.9	34.7	0.0	0.0	-5.9
34.7	34.7	36.8	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
5.9	-5.9	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.918	6.837	5.943	7.187	90.0	90.0	115.76
DFT	21.389	5.821	5.821	8.748	90.0	90.0	120.0

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

1	2	3	4	5	6
75.0	51.6	53.0	0.0	0.0	3.0
51.6	73.2	51.1	0.0	0.0	-1.9
53.0	51.1	119.6	0.0	0.0	1.2
0.0	0.0	0.0	21.1	7.7	0.0
0.0	0.0	0.0	7.7	33.3	0.0
3.0	-1.9	1.2	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.044	6.933	6.933	9.965	74.19	105.81	146.66
DFT	27.21	5.782	5.782	8.459	90.0	90.0	120.0

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

1	2	3	4	5	6
73.1	43.0	42.1	0.1	-0.9	-3.1
43.0	47.5	39.2	0.5	-1.0	-5.2
42.1	39.2	50.0	1.3	-4.5	-0.7
0.1	0.5	1.3	13.0	0.8	-0.2
-0.9	-1.0	-4.5	0.8	10.7	-0.6
-3.1	-5.2	-0.7	-0.2	-0.6	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.32	7.681	7.681	7.681	90.0	90.0	90.0
DFT	28.043	7.656	7.656	7.656	90.0	90.0	90.0

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

1	2	3	4	5	6
37.1	53.6	53.6	0.0	0.0	0.0
53.6	37.1	53.6	0.0	0.0	0.0
53.6	53.6	37.1	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.739	5.359	5.359	6.451	90.0	90.0	120.0
DFT	26.701	5.32	5.32	6.537	90.0	90.0	120.0

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

1	2	3	4	5	6
64.6	56.5	38.1	0.0	0.0	0.0
56.5	64.6	38.1	0.0	0.0	0.0
38.1	38.1	87.2	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.138	4.828	4.828	4.828	90.0	90.0	90.0
DFT	28.236	4.834	4.834	4.834	90.0	90.0	90.0

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

1	2	3	4	5	6
58.1	44.0	44.0	0.0	0.0	0.0
44.0	58.1	44.0	0.0	0.0	0.0
44.0	44.0	58.1	0.0	0.0	0.0
0.0	0.0	0.0	18.0	0.0	0.0
0.0	0.0	0.0	0.0	18.0	0.0
0.0	0.0	0.0	0.0	0.0	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.715	3.347	3.347	10.188	90.0	90.0	120.0
DFT	24.746	3.341	3.341	10.238	90.0	90.0	120.0

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

1	2	3	4	5	6
56.6	54.3	46.9	0.0	0.0	0.0
54.3	56.6	46.9	0.0	0.0	0.0
46.9	46.9	77.5	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	7.7	0.0
0.0	0.0	0.0	0.0	0.0	1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.855	3.56	5.638	8.71	90.0	90.0	90.0
DFT	20.258	4.241	4.241	9.011	90.0	90.0	90.0

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

1	2	3	4	5	6
79.2	19.8	62.2	0.0	0.0	0.0
19.8	77.5	46.5	0.0	0.0	0.0
62.2	46.5	100.0	0.0	0.0	0.0
0.0	0.0	0.0	-447724.0	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	-3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.231	7.863	7.863	4.242	90.0	90.0	90.0
DFT	26.576	7.739	7.739	4.438	90.0	90.0	90.0

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

1	2	3	4	5	6
72.9	51.6	52.4	0.0	0.0	0.0
51.6	72.9	52.4	0.0	0.0	0.0
52.4	52.4	65.4	0.0	0.0	0.0
0.0	0.0	0.0	26.2	0.0	0.0
0.0	0.0	0.0	0.0	26.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.978	8.122	11.226	6.304	90.0	90.0	144.26
DFT	35.34	9.028	9.028	6.008	90.0	90.0	120.0

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

1	2	3	4	5	6
53.9	40.5	40.8	0.0	0.0	-5.4
40.5	61.8	41.3	0.0	0.0	-3.2
40.8	41.3	68.9	0.0	0.0	-1.8
0.0	0.0	0.0	12.8	-1.5	0.0
0.0	0.0	0.0	-1.5	7.6	0.0
-5.4	-3.2	-1.8	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.822	6.364	6.364	6.369	90.0	90.0	120.0
DFT	24.553	6.367	6.367	6.294	90.0	90.0	120.0

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

1	2	3	4	5	6
-15.0	21942.6	43.2	0.0	0.0	-1.0
21942.6	43740.6	77046.5	1.3	1.9	-25.9
43.2	77046.5	74.6	0.0	0.0	-0.1
0.0	1.3	0.0	-7240.7	8300.6	0.0
0.0	1.9	0.0	8300.6	-54733.6	0.0
-1.0	-25.9	-0.1	0.0	0.0	-49.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.124	7.281	7.281	7.281	90.0	90.0	90.0
DFT	24.205	7.289	7.289	7.289	90.0	90.0	90.0

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

1	2	3	4	5	6
43.3	49.8	49.8	0.0	123212.4	0.0
49.8	43.3	49.8	0.0	29026.2	0.0
49.8	49.8	43.3	0.0	123214.0	0.0
0.0	0.0	0.0	-323614.6	0.0	0.0
123212.4	29026.2	123214.0	0.0	-161806.6	0.0
0.0	0.0	0.0	0.0	0.0	-323614.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.811	7.353	7.353	7.111	90.0	90.0	120.0
DFT	20.842	7.37	7.37	7.09	90.0	90.0	120.0

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

1	2	3	4	5	6
68.1	48.2	47.3	0.0	0.0	0.0
48.2	68.1	47.3	0.0	0.0	0.0
47.3	47.3	95.0	0.0	0.0	0.0
0.0	0.0	0.0	43.0	0.0	0.0
0.0	0.0	0.0	0.0	43.0	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.941	3.561	3.561	25.158	90.0	90.0	90.0
DFT	20.219	4.286	4.286	17.613	90.0	90.0	90.0

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

1	2	3	4	5	6
98.4	57.6	49.2	0.0	0.0	0.0
57.6	98.4	49.2	0.0	0.0	0.0
49.2	49.2	52.3	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	34.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.141	3.461	3.461	4.03	90.0	90.0	90.0
DFT	24.244	3.484	3.484	3.995	90.0	90.0	90.0

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

1	2	3	4	5	6
50.2	49.4	46.2	0.0	0.0	0.0
49.4	50.2	46.2	0.0	0.0	0.0
46.2	46.2	65.3	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.816	6.819	6.819	6.819	90.0	90.0	90.0
DFT	19.774	6.814	6.814	6.814	90.0	90.0	90.0

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

1	2	3	4	5	6
64.2	67.8	67.8	0.0	0.0	0.0
67.8	64.2	67.8	0.0	0.0	0.0
67.8	67.8	64.2	0.0	0.0	0.0
0.0	0.0	0.0	-38.6	0.0	0.0
0.0	0.0	0.0	0.0	-38.6	0.0
0.0	0.0	0.0	0.0	0.0	-38.6