gtinv-272 (Si-In-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	In

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-58745-10-[Fe6Ge6Mg]	-3.84891	-3.84608
icsd-42773-01-[IrGe4]	-3.7835	-3.78518
icsd-167735-01-[Ru2B3]	-3.77495	-3.77525
icsd-97006-01-[InMg2]	-3.75798	-3.75792
icsd-107998-01-[MoNi4]	-3.65741	-3.65744
icsd-150584-01-[Fe13Ge3]	-3.60367	-3.60597
icsd-416747-10-[Al3Zr]	-3.6	-3.60036
icsd-640726-01-[CuSmP2]	-3.59932	-3.6004
icsd-643301-10-[Au3Cd]	-3.59848	-3.60039
icsd-260285-10-[UCl3]	-3.59588	-3.59599
icsd-104506-10-[Ni3Sn]	-3.59569	-3.59591
icsd-648748-01-[Pd4Se]	-3.58266	-3.58324
icsd-105521-01-[Al5W]	-3.57599	-3.57613
icsd-649037-10-[Ni3Ti]	-3.56684	-3.56794
icsd-69199-10-[U3Si]	-3.53537	-3.53441
icsd-610464-01-[PbClF/Cu2Sb]	-3.50172	-3.50214
icsd-635642-10-[Hg5Mn2]	-3.46149	-3.46167
icsd-409859-01-[La2Sb]	-3.46005	-3.45994
icsd-106786-01-[Hg2Pt]	-3.45747	-3.45754
icsd-30446-10-[Fe2B]	-3.4574	-3.45682
icsd-69557-01-[CdI2(hP9)]	-3.42469	-3.42549
icsd-652553-01-[AlCr2-MoSi2]	-3.42137	-3.42149
icsd-58607-01-[Au2Ti]	-3.42135	-3.4215
icsd-58471-10-[CuZr2]	-3.42127	-3.42145
icsd-185626-01-[Al3Ni2]	-3.4101	-3.4093
icsd-239-01-[Cu3Se2]	-3.39993	-3.39989
icsd-659829-10-[Al2Li3]	-3.38586	-3.38627
icsd-625334-10-[Laves(2H)-MgZn2]	-3.38512	-3.38544
icsd-246555-01-[Co2Nd]	-3.37772	-3.37922
icsd-59586-10-[Pd5Th3]	-3.3735	-3.37423
icsd-420250-10-[LiPd2Tl]	-3.37125	-3.37168
icsd-105191-10-[Al3Ti]	-3.37123	-3.37168
icsd-188260-01-[Heusler-AlCu2Mn]	-3.36873	-3.36844
icsd-189695-10-[CuHg2Ti]	-3.36873	-3.36844
icsd-99787-01-[Fe3Pt]	-3.36433	-3.36407
icsd-648572-10-[CuInPt2]	-3.36432	-3.36405
icsd-181127-01-[Auricupride-AuCu3]	-3.36432	-3.36405
icsd-609153-10-[AlPt3]	-3.36431	-3.36428
icsd-155842-01-[Co5Fe11]	-3.35015	-3.35305
icsd-639879-01-[In5In4]	-3.32948	-3.3298
icsd-105726-10-[Pd5Ti3]	-3.31013	-3.31059
icsd-16504-10-[CrSi2]	-3.30187	-3.30199
icsd-655706-01-[Cu2Te(HT)]	-3.29635	-3.29744
icsd-629380-01-[Al3Os2]	-3.29618	-3.29623
icsd-5258-10-[FeSi2]	-3.28536	-3.28549
icsd-611176-10-[Fe2P]	-3.27761	-3.27674
icsd-629406-01-[Cu4Ti3]	-3.2741	-3.27393
icsd-103995-10-[Ga3Ti2]	-3.27144	-3.27238
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.2575	-3.25804
icsd-635208-01-[CoGa3]	-3.24313	-3.24488
icsd-618295-01-[MoC1-x]	-3.21443	-3.21522
icsd-16606-10-[Nb3Te4]	-3.20296	-3.20527
icsd-73839-01-[Ni3S2]	-3.20277	-3.2036
icsd-161133-01-[Fe2Si(HT)]	-3.1864	-3.18582
icsd-105948-10-[InNi2]	-3.1864	-3.18582
icsd-100654-01-[BiSe]	-3.07654	-3.07659
icsd-659829-01-[Al2Li3]	-3.07198	-3.07428
icsd-169457-01-[ZrH2]	-3.05893	-3.05813
icsd-638227-01-[Fluorite-CaF2]	-3.05884	-3.05754
icsd-248490-01-[Pt2Si]	-3.05883	-3.05802
icsd-102712-01-[CoU]	-3.04506	-3.04531
icsd-639227-01-[Si2U3]	-3.03702	-3.03736
icsd-16606-01-[Nb3Te4]	-3.0148	-3.01757
icsd-42472-01-[CoO]	-2.99067	-2.99027
icsd-181788-01-[NaCl]	-2.99063	-2.99026
icsd-635060-01-[Fersilicite-FeSi]	-2.9905	-2.99058
icsd-629406-10-[Cu4Ti3]	-2.98752	-2.98689
icsd-161109-01-[CoSn]	-2.98291	-2.98167
icsd-639148-01-[NiHg4]	-2.97844	-2.97994
icsd-108762-01-[Hg4Pt]	-2.97844	-2.97994
icsd-424636-01-[MnGa4]	-2.97844	-2.97994
icsd-639879-10-[In5In4]	-2.97644	-2.97674
icsd-239-10-[Cu3Se2]	-2.96967	-2.97009
icsd-59508-01-[AuCu]	-2.9526	-2.95275
icsd-108707-01-[HgMn]	-2.9526	-2.95275
icsd-633467-01-[FeSe(tP2)]	-2.9526	-2.95275
icsd-42428-01-[Fe3Pt]	-2.9526	-2.95287
icsd-106325-01-[BiIn]	-2.95259	-2.95373
icsd-611457-01-[NbAs]	-2.94648	-2.9467
icsd-105636-01-[PbU]	-2.94648	-2.9467
icsd-103995-01-[Ga3Ti2]	-2.94396	-2.9438
icsd-650527-01-[CsCl]	-2.93921	-2.93811
icsd-240119-01-[AlLi]	-2.93209	-2.93242
icsd-103775-01-[NaTl]	-2.93209	-2.93144
icsd-55492-01-[BaPt]	-2.93096	-2.93173
icsd-185626-10-[Al3Ni2]	-2.92102	-2.92066
icsd-639227-10-[Si2U3]	-2.9199	-2.9196
icsd-52294-01-[GeTe(supercell)]	-2.91584	-2.91491
icsd-639037-01-[HgIn]	-2.91582	-2.91492
icsd-659806-01-[GeTe(subcell)]	-2.91582	-2.91492
icsd-611618-01-[TiAs]	-2.91103	-2.91085
icsd-618702-01-[ScTe]	-2.91102	-2.91084
icsd-659856-01-[LiPt]	-2.90829	-2.90734
icsd-644708-01-[WC]	-2.90798	-2.90748
icsd-626692-01-[Nickeline-NiAs]	-2.90406	-2.90429
icsd-168897-01-[LaI]	-2.904	-2.90429
icsd-262070-01-[AlLi(hP8)]	-2.84456	-2.84459
icsd-30446-01-[Fe2B]	-2.8343	-2.83264
icsd-629380-10-[Al3Os2]	-2.83382	-2.83282
icsd-73839-10-[Ni3S2]	-2.83151	-2.83126
icsd-611176-01-[Fe2P]	-2.82577	-2.82746
icsd-638227-10-[Fluorite-CaF2]	-2.82569	-2.82578
icsd-248490-10-[Pt2Si]	-2.82569	-2.82587
icsd-169457-10-[ZrH2]	-2.82568	-2.82584
icsd-105726-01-[Pd5Ti3]	-2.80514	-2.80515
icsd-59586-01-[Pd5Th3]	-2.7866	-2.78739
icsd-409859-10-[La2Sb]	-2.76156	-2.76167
icsd-610464-10-[PbClF/Cu2Sb]	-2.76089	-2.76006
icsd-58471-01-[CuZr2]	-2.75856	-2.75875
icsd-58607-10-[Au2Ti]	-2.75855	-2.75876
icsd-652553-10-[AlCr2-MoSi2]	-2.75854	-2.75875
icsd-5258-01-[FeSi2]	-2.75262	-2.75314
icsd-105948-01-[InNi2]	-2.74607	-2.74592
icsd-161133-10-[Fe2Si(HT)]	-2.74607	-2.74592
icsd-655706-10-[Cu2Te(HT)]	-2.74154	-2.74245
icsd-106786-10-[Hg2Pt]	-2.72957	-2.72923
icsd-69557-10-[CdI2(hP9)]	-2.72257	-2.722
icsd-16504-01-[CrSi2]	-2.71104	-2.7107
icsd-155842-10-[Co5Fe11]	-2.69081	-2.69153
icsd-635642-01-[Hg5Mn2]	-2.66129	-2.66703
icsd-625334-01-[Laves(2H)-MgZn2]	-2.64793	-2.64796
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.64439	-2.64446
icsd-640726-10-[CuSmP2]	-2.61436	-2.61415
icsd-643301-01-[Au3Cd]	-2.61435	-2.61417
icsd-416747-01-[Al3Zr]	-2.61422	-2.61417
icsd-635208-10-[CoGa3]	-2.6124	-2.61527
icsd-649037-01-[Ni3Ti]	-2.61203	-2.60747
icsd-104506-01-[Ni3Sn]	-2.60845	-2.60727
icsd-648748-10-[Pd4Se]	-2.60839	-2.60883
icsd-260285-01-[UCl3]	-2.60757	-2.60747
icsd-105191-01-[Al3Ti]	-2.60564	-2.6056
icsd-420250-01-[LiPd2Tl]	-2.60563	-2.6056
icsd-189695-01-[CuHg2Ti]	-2.60548	-2.60299
icsd-188260-10-[Heusler-AlCu2Mn]	-2.60548	-2.60299
icsd-609153-01-[AlPt3]	-2.60469	-2.60491
icsd-69199-01-[U3Si]	-2.60468	-2.60475
icsd-99787-10-[Fe3Pt]	-2.60468	-2.60501
icsd-648572-01-[CuInPt2]	-2.60468	-2.60501
icsd-181127-10-[Auricupride-AuCu3]	-2.60468	-2.60501
icsd-107998-10-[MoNi4]	-2.60033	-2.60049
icsd-42773-10-[IrGe4]	-2.5936	-2.59349
icsd-167735-10-[Ru2B3]	-2.55447	-2.5544
icsd-150584-10-[Fe13Ge3]	-2.53029	-2.53074
icsd-105521-10-[Al5W]	-2.50174	-2.5021
icsd-424636-10-[MnGa4]	-2.4935	-2.49398
icsd-108762-10-[Hg4Pt]	-2.4935	-2.49398
icsd-639148-10-[NiHg4]	-2.4935	-2.49398
icsd-97006-10-[InMg2]	-2.48686	-2.48654
icsd-246555-10-[Co2Nd]	-2.40947	-2.40956
icsd-58745-01-[Fe6Ge6Mg]	-2.27512	-2.27475

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.298	7.092	7.092	7.092	90.0	90.0	90.0
DFT	22.207	7.083	7.083	7.083	90.0	90.0	90.0

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

1	2	3	4	5	6
54.9	-36822.6	-44609.4	0.0	-2447.3	4768.3
-36822.6	-89265.8	-74836.8	5025.8	-1662.4	318.3
-44609.4	-74836.8	-73694.7	-1355.7	7533.9	-8045.4
0.0	5025.8	-1355.7	-25452.2	9129.0	20448.6
-2447.3	-1662.4	7533.9	9129.0	-22779.2	-8605.6
4768.3	318.3	-8045.4	20448.6	-8605.6	-22779.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.539	7.311	3.495	5.346	90.0	90.0	115.55
DFT	19.679	4.927	4.927	5.616	90.0	90.0	120.0

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

1	2	3	4	5	6
70.2	37.2	22.8	0.0	0.0	11.6
37.2	91.5	30.0	0.0	0.0	-7.3
22.8	30.0	70.2	0.0	0.0	0.9
0.0	0.0	0.0	21.0	-7.8	0.0
0.0	0.0	0.0	-7.8	26.6	0.0
11.6	-7.3	0.9	0.0	0.0	29.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.396	3.112	3.112	5.101	90.0	90.0	120.0
DFT	21.457	3.134	3.134	5.045	90.0	90.0	120.0

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

1	2	3	4	5	6
58.1	48.4	41.4	0.0	0.0	0.0
48.4	58.2	41.4	0.0	0.0	0.0
41.4	41.4	66.5	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	4.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.527	7.293	7.293	3.296	90.0	90.0	90.0
DFT	17.735	7.324	7.324	3.306	90.0	90.0	90.0

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

1	2	3	4	5	6
-14557.8	14657.5	43.2	0.0	0.0	-44033.3
14657.5	-14557.8	43.2	0.0	0.0	44033.3
43.2	43.2	87.7	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
-44033.3	44033.3	0.0	0.0	0.0	-73397.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.255	4.395	4.395	10.044	90.0	90.0	90.0
DFT	24.44	4.442	4.442	9.91	90.0	90.0	90.0

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

1	2	3	4	5	6
16.7	68.6	33.5	0.0	0.0	0.0
68.6	16.7	33.5	0.0	0.0	0.0
33.5	33.5	53.7	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.484	3.503	3.503	3.503	90.0	90.0	90.0
DFT	21.527	3.505	3.505	3.505	90.0	90.0	90.0

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

1	2	3	4	5	6
28.0	56.4	56.4	0.0	0.0	0.0
56.4	28.0	56.4	0.0	0.0	0.0
56.4	56.4	28.0	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	9.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.412	4.192	4.192	4.192	90.0	90.0	90.0
DFT	18.377	4.189	4.189	4.189	90.0	90.0	90.0

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

1	2	3	4	5	6
54.3	71.4	71.4	0.0	0.0	0.0
71.4	54.3	71.4	0.0	0.0	0.0
71.4	71.4	54.3	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.831	3.893	3.893	8.249	90.0	90.0	90.0
DFT	20.676	3.934	3.934	8.016	90.0	90.0	90.0

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

1	2	3	4	5	6
78.6	50.2	49.8	0.0	0.0	0.0
50.2	78.6	49.8	0.0	0.0	0.0
49.8	49.8	97.2	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	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.756	4.411	4.411	20.353	90.0	90.0	90.0
DFT	24.98	4.411	4.411	20.546	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	28.9	33.3	0.0	0.0	0.0
28.9	36.2	33.3	0.0	0.0	0.0
33.3	33.3	47.2	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	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.96	3.716	5.495	8.995	90.0	90.0	90.0
DFT	22.667	5.66	5.66	5.66	90.0	90.0	90.0

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

1	2	3	4	5	6
70.2	31.4	45.4	0.0	0.0	0.0
31.4	113.9	50.4	0.0	0.0	0.0
45.4	50.4	57.7	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.435	7.695	7.695	3.788	90.0	90.0	90.0
DFT	22.471	7.668	7.668	3.822	90.0	90.0	90.0

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

1	2	3	4	5	6
-383422.9	383648.0	52.5	0.0	0.0	0.0
383648.0	-383422.9	52.5	0.0	0.0	0.0
52.5	52.5	78.9	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.029	7.384	12.789	3.394	90.0	90.0	90.0
DFT	19.907	7.251	12.511	3.511	90.0	90.0	90.0

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

1	2	3	4	5	6
72.8	65.0	64.4	0.0	0.0	0.0
65.0	72.8	64.4	0.0	0.0	0.0
64.4	64.4	109.0	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	0.0
0.0	0.0	0.0	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.065	3.513	12.259	10.477	90.0	90.0	90.0
DFT	25.143	3.474	12.47	10.448	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	38.4	30.8	0.0	0.0	0.0
38.4	53.7	37.4	0.0	0.0	0.0
30.8	37.4	37.8	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	-1.1	0.0
0.0	0.0	0.0	0.0	0.0	5.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.134	4.477	4.477	7.522	90.0	90.0	90.0
DFT	24.715	4.394	4.394	7.679	90.0	90.0	90.0

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

1	2	3	4	5	6
61.9	46.1	56.5	0.0	0.0	0.0
46.1	61.9	56.5	0.0	0.0	0.0
56.5	56.5	114.7	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.904	7.131	9.241	7.449	120.33	71.75	92.49
DFT	24.492	6.555	11.326	5.279	90.0	90.0	90.0

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

1	2	3	4	5	6
69.0	44.4	44.9	3.4	2.4	-3.1
44.4	58.9	47.3	4.6	-0.4	2.6
44.9	47.3	63.0	1.9	-0.7	3.4
3.4	4.6	1.9	9.9	2.4	-0.9
2.4	-0.4	-0.7	2.4	11.3	2.4
-3.1	2.6	3.4	-0.9	2.4	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.779	6.657	5.986	11.685	107.0	81.75	112.04
DFT	24.443	6.509	6.509	10.66	90.0	90.0	120.0

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

1	2	3	4	5	6
45.2	42.5	40.3	-0.4	1.9	2.7
42.5	59.1	44.0	-1.2	-1.4	-3.5
40.3	44.0	66.3	-1.6	-1.3	-2.9
-0.4	-1.2	-1.6	7.0	0.1	0.4
1.9	-1.4	-1.3	0.1	5.1	2.7
2.7	-3.5	-2.9	0.4	2.7	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.778	3.74	16.143	6.653	102.58	90.0	90.0
DFT	20.882	3.055	17.259	7.129	90.0	90.0	90.0

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

1	2	3	4	5	6
111.4	54.3	53.7	9.9	0.0	0.0
54.3	72.9	57.3	10.5	0.0	0.0
53.7	57.3	68.2	3.9	0.0	0.0
9.9	10.5	3.9	8.3	0.0	0.0
0.0	0.0	0.0	0.0	14.7	5.9
0.0	0.0	0.0	0.0	5.9	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.504	8.775	8.775	3.312	90.0	90.0	90.0
DFT	25.477	8.742	8.742	3.334	90.0	90.0	90.0

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

1	2	3	4	5	6
51.6	31.9	41.9	0.0	0.0	4.8
31.9	51.6	41.9	0.0	0.0	-4.8
41.9	41.9	63.0	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
4.8	-4.8	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.956	5.552	5.552	8.52	90.0	90.0	120.0
DFT	18.922	5.509	5.509	8.639	90.0	90.0	120.0

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

1	2	3	4	5	6
96.4	66.3	65.0	0.0	0.0	0.1
66.3	95.0	64.5	0.0	0.0	0.0
65.0	64.5	105.3	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.1	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.478	5.243	5.243	10.636	75.73	119.53	120.0
DFT	23.571	5.492	5.492	8.121	90.0	90.0	120.0

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

1	2	3	4	5	6
70.8	53.2	40.4	0.2	0.0	0.0
53.2	70.8	40.4	-0.2	0.0	0.0
40.4	40.4	65.9	0.0	0.0	0.0
0.2	-0.2	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.2
0.0	0.0	0.0	0.0	0.2	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.745	7.343	7.343	7.343	90.0	90.0	90.0
DFT	24.666	7.335	7.335	7.335	90.0	90.0	90.0

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

1	2	3	4	5	6
52.3	47.0	47.0	0.0	0.0	0.0
47.0	52.3	47.0	0.0	0.0	0.0
47.0	47.0	52.3	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.391	6.314	4.051	6.041	90.0	90.0	108.71
DFT	23.427	5.103	5.103	6.233	90.0	90.0	120.0

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

1	2	3	4	5	6
75.1	51.2	46.6	0.0	0.0	-11.7
51.2	102.9	47.8	0.0	0.0	1.0
46.6	47.8	79.1	0.0	0.0	-0.5
0.0	0.0	0.0	4.8	2.2	0.0
0.0	0.0	0.0	2.2	10.5	0.0
-11.7	1.0	-0.5	0.0	0.0	22.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.584	4.616	4.616	4.616	90.0	90.0	90.0
DFT	24.46	4.608	4.608	4.608	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	55.4	55.4	0.0	0.0	0.0
55.4	47.7	55.4	0.0	0.0	0.0
55.4	55.4	47.7	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.53	3.022	4.118	10.188	90.0	90.0	137.21
DFT	21.592	3.188	3.188	9.81	90.0	90.0	120.0

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

1	2	3	4	5	6
118.1	18.5	75.6	0.0	0.0	0.0
18.5	148.4	10.9	0.0	0.0	0.0
75.6	10.9	128.6	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.373	4.019	4.019	9.098	90.0	90.0	90.0
DFT	18.466	3.974	3.974	9.356	90.0	90.0	90.0

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

1	2	3	4	5	6
39.9	116.1	61.7	0.0	0.0	0.0
116.1	39.9	61.7	0.0	0.0	0.0
61.7	61.7	73.1	0.0	0.0	0.0
0.0	0.0	0.0	13.5	0.0	-86716.7
0.0	0.0	0.0	0.0	13.5	86716.7
0.0	0.0	0.0	-86716.7	86716.7	40.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.445	7.551	7.551	4.112	90.0	90.0	90.0
DFT	23.424	7.351	7.351	4.335	90.0	90.0	90.0

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

1	2	3	4	5	6
63.0	55.7	59.3	0.0	0.0	0.0
55.7	63.0	59.3	0.0	0.0	0.0
59.3	59.3	70.5	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	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.818	7.832	7.832	5.832	90.0	90.0	120.0
DFT	28.764	8.18	8.18	5.957	90.0	90.0	120.0

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

1	2	3	4	5	6
49.1	42.1	35.7	0.0	0.0	0.0
42.1	49.1	35.7	0.0	0.0	0.0
35.7	35.7	66.8	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.994	6.652	5.741	5.755	90.0	90.0	115.73
DFT	22.188	6.118	6.118	6.16	90.0	90.0	120.0

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

1	2	3	4	5	6
-3081.5	42820.0	-7430.0	-7874.4	3215.8	23334.5
42820.0	77369.7	-5853.3	-31146.5	9514.6	27299.2
-7430.0	-5853.3	54.4	9.8	0.9	-5890.3
-7874.4	-31146.5	9.8	124612.0	-81331.5	-31150.8
3215.8	9514.6	0.9	-81331.5	38071.1	9514.8
23334.5	27299.2	-5890.3	-31150.8	9514.8	-22696.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.513	7.008	7.008	7.008	90.0	90.0	90.0
DFT	21.493	7.006	7.006	7.006	90.0	90.0	90.0

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

1	2	3	4	5	6
45.5	52.7	52.7	-117856.4	0.0	0.0
52.7	45.5	52.7	-99222.7	0.0	0.0
52.7	52.7	45.5	-88865.6	0.0	0.0
-117856.4	-99222.7	-88865.6	-95703.7	-5305.4	-15323.5
0.0	0.0	0.0	-5305.4	-166005.5	0.0
0.0	0.0	0.0	-15323.5	0.0	-166005.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.261	7.289	7.289	7.045	90.0	90.0	120.0
DFT	19.859	7.264	7.264	6.954	90.0	90.0	120.0

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

1	2	3	4	5	6
71.3	47.8	61.1	0.0	0.0	0.0
47.8	71.3	61.1	0.0	0.0	0.0
61.1	61.1	107.7	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	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.175	3.601	3.601	23.658	90.0	90.0	90.0
DFT	19.198	3.556	3.556	24.294	90.0	90.0	90.0

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

1	2	3	4	5	6
84.0	48.9	63.5	0.0	0.0	0.0
48.9	84.0	63.5	0.0	0.0	0.0
63.5	63.5	131.8	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	29.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.439	3.311	3.311	3.911	90.0	90.0	90.0
DFT	21.421	3.312	3.312	3.906	90.0	90.0	90.0

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

1	2	3	4	5	6
42.9	73.4	50.1	0.0	0.0	0.0
73.4	42.9	50.1	0.0	0.0	0.0
50.1	50.1	82.0	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	17.6	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.282	6.638	6.638	6.638	90.0	90.0	90.0
DFT	18.3	6.64	6.64	6.64	90.0	90.0	90.0

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

1	2	3	4	5	6
43.0	85.3	85.3	0.0	0.0	0.0
85.3	43.0	85.3	0.0	0.0	0.0
85.3	85.3	43.0	0.0	0.0	0.0
0.0	0.0	0.0	-17.9	0.0	0.0
0.0	0.0	0.0	0.0	-17.9	0.0
0.0	0.0	0.0	0.0	0.0	-17.9