gtinv-725 (Si-Cu-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
0.75	-0.0559	icsd-260285-01-[UCl3]
0.75	-0.0559	icsd-104506-01-[Ni3Sn]
0.8	-0.0548	icsd-107998-10-[MoNi4]
0.8333	-0.052	icsd-105521-10-[Al5W]
1.0	0.0	Cu

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-42773-01-[IrGe4]	-4.02518	-4.01828
icsd-638227-01-[Fluorite-CaF2]	-3.99196	-3.99225
icsd-248490-01-[Pt2Si]	-3.99195	-3.99235
icsd-169457-01-[ZrH2]	-3.99192	-3.99249
icsd-104506-10-[Ni3Sn]	-3.98675	-3.97367
icsd-97006-01-[InMg2]	-3.96736	-3.96857
icsd-655706-01-[Cu2Te(HT)]	-3.96226	-3.96284
icsd-106786-01-[Hg2Pt]	-3.95975	-3.96289
icsd-648748-01-[Pd4Se]	-3.95683	-3.96752
icsd-5258-10-[FeSi2]	-3.94129	-3.94234
icsd-167735-01-[Ru2B3]	-3.9398	-3.93889
icsd-69557-01-[CdI2(hP9)]	-3.93022	-3.93086
icsd-105521-01-[Al5W]	-3.92994	-3.93139
icsd-30446-10-[Fe2B]	-3.92122	-3.91926
icsd-639037-01-[HgIn]	-3.9166	-3.91299
icsd-52294-01-[GeTe(supercell)]	-3.9166	-3.91299
icsd-659806-01-[GeTe(subcell)]	-3.9166	-3.91299
icsd-409859-01-[La2Sb]	-3.91474	-3.91566
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.91428	-3.91292
icsd-107998-01-[MoNi4]	-3.91238	-3.91593
icsd-652553-01-[AlCr2-MoSi2]	-3.9055	-3.90661
icsd-58607-01-[Au2Ti]	-3.90547	-3.9066
icsd-58471-10-[CuZr2]	-3.90524	-3.9065
icsd-635642-10-[Hg5Mn2]	-3.90163	-3.92894
icsd-55492-01-[BaPt]	-3.9016	-3.9025
icsd-618702-01-[ScTe]	-3.89626	-3.89937
icsd-611618-01-[TiAs]	-3.89626	-3.89937
icsd-58745-10-[Fe6Ge6Mg]	-3.88733	-3.88513
icsd-59586-10-[Pd5Th3]	-3.88694	-3.89007
icsd-155842-01-[Co5Fe11]	-3.88397	-3.87133
icsd-105726-10-[Pd5Ti3]	-3.88359	-3.88636
icsd-105191-10-[Al3Ti]	-3.88201	-3.88326
icsd-420250-10-[LiPd2Tl]	-3.882	-3.88325
icsd-659829-10-[Al2Li3]	-3.88141	-3.88404
icsd-239-01-[Cu3Se2]	-3.87853	-3.87667
icsd-168897-01-[LaI]	-3.87549	-3.88844
icsd-626692-01-[Nickeline-NiAs]	-3.87535	-3.8884
icsd-150584-01-[Fe13Ge3]	-3.87405	-3.87106
icsd-629380-01-[Al3Os2]	-3.8733	-3.87513
icsd-610464-01-[PbClF/Cu2Sb]	-3.86909	-3.86283
icsd-185626-01-[Al3Ni2]	-3.86874	-3.87591
icsd-69199-10-[U3Si]	-3.86822	-3.86829
icsd-99787-01-[Fe3Pt]	-3.86808	-3.8687
icsd-648572-10-[CuInPt2]	-3.86808	-3.86869
icsd-609153-10-[AlPt3]	-3.86806	-3.86807
icsd-181127-01-[Auricupride-AuCu3]	-3.86805	-3.8685
icsd-643301-10-[Au3Cd]	-3.86747	-3.88021
icsd-416747-10-[Al3Zr]	-3.86734	-3.8802
icsd-640726-01-[CuSmP2]	-3.86734	-3.8802
icsd-100654-01-[BiSe]	-3.86706	-3.86916
icsd-649037-10-[Ni3Ti]	-3.86691	-3.85858
icsd-629406-01-[Cu4Ti3]	-3.8593	-3.86828
icsd-611176-10-[Fe2P]	-3.85911	-3.88959
icsd-260285-10-[UCl3]	-3.85456	-3.84852
icsd-16504-10-[CrSi2]	-3.85349	-3.84389
icsd-16606-10-[Nb3Te4]	-3.85266	-3.87746
icsd-424636-01-[MnGa4]	-3.84619	-3.84772
icsd-108762-01-[Hg4Pt]	-3.84619	-3.84772
icsd-639148-01-[NiHg4]	-3.84619	-3.84772
icsd-103995-10-[Ga3Ti2]	-3.84514	-3.84086
icsd-611457-01-[NbAs]	-3.84246	-3.84341
icsd-105636-01-[PbU]	-3.84246	-3.84341
icsd-42428-01-[Fe3Pt]	-3.83065	-3.83094
icsd-108707-01-[HgMn]	-3.83065	-3.83117
icsd-59508-01-[AuCu]	-3.83065	-3.83117
icsd-633467-01-[FeSe(tP2)]	-3.83064	-3.83117
icsd-106325-01-[BiIn]	-3.83057	-3.83048
icsd-103995-01-[Ga3Ti2]	-3.82916	-3.83073
icsd-189695-10-[CuHg2Ti]	-3.82748	-3.82311
icsd-188260-01-[Heusler-AlCu2Mn]	-3.82748	-3.82311
icsd-639227-01-[Si2U3]	-3.8272	-3.82558
icsd-102712-01-[CoU]	-3.80985	-3.79368
icsd-629406-10-[Cu4Ti3]	-3.80743	-3.80423
icsd-644708-01-[WC]	-3.80621	-3.80346
icsd-659856-01-[LiPt]	-3.80619	-3.80346
icsd-104506-01-[Ni3Sn]	-3.8056	-3.80589
icsd-260285-01-[UCl3]	-3.8056	-3.80605
icsd-409859-10-[La2Sb]	-3.80154	-3.80008
icsd-155842-10-[Co5Fe11]	-3.80105	-3.80997
icsd-610464-10-[PbClF/Cu2Sb]	-3.80048	-3.8057
icsd-649037-01-[Ni3Ti]	-3.80005	-3.79796
icsd-73839-01-[Ni3S2]	-3.79767	-3.76875
icsd-16504-01-[CrSi2]	-3.79236	-3.79435
icsd-99787-10-[Fe3Pt]	-3.79222	-3.79319
icsd-181127-10-[Auricupride-AuCu3]	-3.79222	-3.79319
icsd-648572-01-[CuInPt2]	-3.79222	-3.79319
icsd-609153-01-[AlPt3]	-3.79221	-3.79302
icsd-69199-01-[U3Si]	-3.79221	-3.79307
icsd-105191-01-[Al3Ti]	-3.79043	-3.7921
icsd-420250-01-[LiPd2Tl]	-3.79043	-3.79211
icsd-169457-10-[ZrH2]	-3.78469	-3.78507
icsd-638227-10-[Fluorite-CaF2]	-3.78453	-3.78477
icsd-248490-10-[Pt2Si]	-3.78452	-3.78498
icsd-643301-01-[Au3Cd]	-3.78444	-3.79133
icsd-640726-10-[CuSmP2]	-3.78444	-3.79133
icsd-416747-01-[Al3Zr]	-3.78444	-3.79133
icsd-629380-10-[Al3Os2]	-3.78421	-3.78409
icsd-635060-01-[Fersilicite-FeSi]	-3.77604	-3.7759
icsd-106786-10-[Hg2Pt]	-3.77342	-3.77411
icsd-30446-01-[Fe2B]	-3.77339	-3.77408
icsd-105726-01-[Pd5Ti3]	-3.77331	-3.77344
icsd-185626-10-[Al3Ni2]	-3.77324	-3.76954
icsd-618295-01-[MoC1-x]	-3.77239	-3.77361
icsd-625334-10-[Laves(2H)-MgZn2]	-3.77216	-3.77351
icsd-635208-01-[CoGa3]	-3.77186	-3.75811
icsd-16606-01-[Nb3Te4]	-3.769	-3.75014
icsd-161133-01-[Fe2Si(HT)]	-3.76362	-3.76649
icsd-105948-10-[InNi2]	-3.76362	-3.76649
icsd-161109-01-[CoSn]	-3.76267	-3.75563
icsd-639227-10-[Si2U3]	-3.76075	-3.76782
icsd-188260-10-[Heusler-AlCu2Mn]	-3.75712	-3.7579
icsd-189695-01-[CuHg2Ti]	-3.75712	-3.7579
icsd-69557-10-[CdI2(hP9)]	-3.75554	-3.75642
icsd-58471-01-[CuZr2]	-3.75507	-3.75499
icsd-58607-10-[Au2Ti]	-3.75505	-3.75499
icsd-652553-10-[AlCr2-MoSi2]	-3.75502	-3.755
icsd-161133-10-[Fe2Si(HT)]	-3.75227	-3.75427
icsd-105948-01-[InNi2]	-3.75227	-3.75426
icsd-59586-01-[Pd5Th3]	-3.75142	-3.74607
icsd-107998-10-[MoNi4]	-3.75077	-3.7455
icsd-611176-01-[Fe2P]	-3.74364	-3.77554
icsd-639879-01-[In5In4]	-3.73735	-3.73773
icsd-639879-10-[In5In4]	-3.73191	-3.73745
icsd-239-10-[Cu3Se2]	-3.73052	-3.72251
icsd-650527-01-[CsCl]	-3.7136	-3.71068
icsd-635642-01-[Hg5Mn2]	-3.71333	-3.70553
icsd-105521-10-[Al5W]	-3.71183	-3.70872
icsd-73839-10-[Ni3S2]	-3.71008	-3.74476
icsd-659829-01-[Al2Li3]	-3.70965	-3.70408
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.70946	-3.70867
icsd-150584-10-[Fe13Ge3]	-3.70701	-3.69992
icsd-262070-01-[AlLi(hP8)]	-3.70373	-3.70439
icsd-42773-10-[IrGe4]	-3.69631	-3.70884
icsd-655706-10-[Cu2Te(HT)]	-3.69346	-3.69318
icsd-240119-01-[AlLi]	-3.68425	-3.68409
icsd-103775-01-[NaTl]	-3.68425	-3.68377
icsd-648748-10-[Pd4Se]	-3.65826	-3.66153
icsd-246555-01-[Co2Nd]	-3.65148	-3.64889
icsd-635208-10-[CoGa3]	-3.6399	-3.6563
icsd-181788-01-[NaCl]	-3.63543	-3.63733
icsd-42472-01-[CoO]	-3.635	-3.63706
icsd-5258-01-[FeSi2]	-3.61574	-3.61575
icsd-246555-10-[Co2Nd]	-3.61426	-3.61262
icsd-625334-01-[Laves(2H)-MgZn2]	-3.61258	-3.61207
icsd-97006-10-[InMg2]	-3.60314	-3.60086
icsd-639148-10-[NiHg4]	-3.48194	-3.4815
icsd-108762-10-[Hg4Pt]	-3.48194	-3.4815
icsd-424636-10-[MnGa4]	-3.48194	-3.4815
icsd-167735-10-[Ru2B3]	-3.47253	-3.47187
icsd-58745-01-[Fe6Ge6Mg]	-3.39428	-3.38178

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.337	5.976	5.976	5.976	90.0	90.0	90.0
DFT	13.339	5.976	5.976	5.976	90.0	90.0	90.0

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

1	2	3	4	5	6
168.5	108.1	108.1	0.0	0.0	0.0
108.1	168.5	108.1	0.0	0.0	0.0
108.1	108.1	168.5	0.0	0.0	0.0
0.0	0.0	0.0	-9.3	0.0	0.0
0.0	0.0	0.0	0.0	-9.3	0.0
0.0	0.0	0.0	0.0	0.0	-9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.774	5.884	5.884	5.185	90.0	90.0	152.59
DFT	14.068	4.286	4.286	5.305	90.0	90.0	120.0

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

1	2	3	4	5	6
179.9	100.7	106.4	0.0	0.0	-9.4
100.7	139.4	73.1	0.0	0.0	-1.1
106.4	73.1	159.8	0.0	0.0	-8.6
0.0	0.0	0.0	25.8	-0.6	0.0
0.0	0.0	0.0	-0.6	28.1	0.0
-9.4	-1.1	-8.6	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.423	2.784	2.784	4.0	90.0	90.0	120.0
DFT	13.074	2.734	2.734	4.039	90.0	90.0	120.0

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

1	2	3	4	5	6
87.2	62.1	101.7	0.0	0.0	0.0
62.1	87.2	101.7	0.0	0.0	0.0
101.7	101.7	207.9	0.0	0.0	0.0
0.0	0.0	0.0	-11.1	0.0	0.0
0.0	0.0	0.0	0.0	-11.1	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.877	5.752	5.752	4.497	90.0	90.0	90.0
DFT	14.045	5.777	5.777	4.208	90.0	90.0	90.0

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

1	2	3	4	5	6
144.9	83.6	56.4	0.0	0.0	-22.0
83.6	144.9	56.4	0.0	0.0	22.0
56.4	56.4	82.3	0.0	0.0	0.0
0.0	0.0	0.0	-5.5	0.0	0.0
0.0	0.0	0.0	0.0	-5.5	0.0
-22.0	22.0	0.0	0.0	0.0	47.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.989	3.609	3.609	7.363	90.0	90.0	90.0
DFT	11.915	3.63	3.63	7.234	90.0	90.0	90.0

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

1	2	3	4	5	6
204.2	143.9	133.1	0.0	0.0	0.0
143.9	204.2	133.1	0.0	0.0	0.0
133.1	133.1	264.8	0.0	0.0	0.0
0.0	0.0	0.0	49.7	0.0	0.0
0.0	0.0	0.0	0.0	49.7	0.0
0.0	0.0	0.0	0.0	0.0	74.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.174	2.976	2.976	2.976	90.0	90.0	90.0
DFT	13.519	3.001	3.001	3.001	90.0	90.0	90.0

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

1	2	3	4	5	6
108.9	155.2	155.2	0.0	0.0	0.0
155.2	108.9	155.2	0.0	0.0	0.0
155.2	155.2	108.9	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.93	3.819	3.819	3.819	90.0	90.0	90.0
DFT	13.888	3.816	3.816	3.816	90.0	90.0	90.0

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

1	2	3	4	5	6
68.5	73.4	73.4	0.0	0.0	0.0
73.4	68.5	73.4	0.0	0.0	0.0
73.4	73.4	68.5	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	2.1	0.0
0.0	0.0	0.0	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.712	3.534	3.534	6.587	90.0	90.0	90.0
DFT	14.398	3.488	3.488	7.099	90.0	90.0	90.0

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

1	2	3	4	5	6
133.1	64.8	55.8	0.0	0.0	0.0
64.8	133.1	55.8	0.0	0.0	0.0
55.8	55.8	122.8	0.0	0.0	0.0
0.0	0.0	0.0	21.3	0.0	0.0
0.0	0.0	0.0	0.0	21.3	0.0
0.0	0.0	0.0	0.0	0.0	60.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.13	3.64	3.64	14.646	90.0	90.0	90.0
DFT	11.94	3.631	3.631	14.487	90.0	90.0	90.0

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

1	2	3	4	5	6
172.7	106.8	105.6	0.0	0.0	0.0
106.8	172.7	105.6	0.0	0.0	0.0
105.6	105.6	191.8	0.0	0.0	0.0
0.0	0.0	0.0	49.5	0.0	0.0
0.0	0.0	0.0	0.0	49.5	0.0
0.0	0.0	0.0	0.0	0.0	61.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.675	4.783	4.783	4.783	90.0	90.0	90.0
DFT	13.413	4.752	4.752	4.752	90.0	90.0	90.0

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

1	2	3	4	5	6
6.9	146.6	146.6	0.0	0.0	0.0
146.6	6.8	146.6	0.0	0.0	0.0
146.6	146.6	6.7	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	5.7	0.0
0.0	0.0	0.0	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.096	7.433	7.433	2.551	90.0	90.0	90.0
DFT	13.898	7.419	7.419	2.525	90.0	90.0	90.0

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

1	2	3	4	5	6
110.9	132.7	51.0	0.0	0.0	0.0
132.7	110.9	51.0	0.0	0.0	0.0
51.0	51.0	165.0	0.0	0.0	0.0
0.0	0.0	0.0	-5.3	0.0	0.0
0.0	0.0	0.0	0.0	-5.3	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.738	6.754	7.406	4.714	90.0	90.0	90.0
DFT	14.562	6.756	7.471	4.616	90.0	90.0	90.0

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

1	2	3	4	5	6
95.0	64362.1	27.0	0.0	-56349.5	0.0
64362.1	7319.8	11123.5	0.0	-2499.1	14618.7
27.0	11123.5	139.1	0.0	-13640.5	0.0
0.0	0.0	0.0	29.2	-2.5	0.0
-56349.5	-2499.1	-13640.5	-2.5	20.3	-17249.4
0.0	14618.7	0.0	0.0	-17249.4	-58419.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.613	2.663	12.558	6.969	103.06	90.0	90.0
DFT	12.45	2.699	12.238	6.784	90.0	90.0	90.0

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

1	2	3	4	5	6
152.6	98.2	76.2	-13.1	0.0	0.0
98.2	208.3	118.6	-16.9	0.0	0.0
76.2	118.6	145.0	-20.6	0.0	0.0
-13.1	-16.9	-20.6	24.8	0.0	0.0
0.0	0.0	0.0	0.0	21.4	2.7
0.0	0.0	0.0	0.0	2.7	26.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.974	3.669	3.669	5.783	90.0	90.0	90.0
DFT	12.921	3.63	3.63	5.884	90.0	90.0	90.0

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

1	2	3	4	5	6
232.2	118.6	117.5	0.0	0.0	0.0
118.6	232.2	117.5	0.0	0.0	0.0
117.5	117.5	232.7	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	56.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.054	5.204	5.204	4.111	90.0	90.0	120.0
DFT	11.959	5.177	5.177	4.121	90.0	90.0	120.0

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

1	2	3	4	5	6
244.9	127.5	163.2	0.0	0.0	0.0
127.5	244.9	163.2	0.0	0.0	0.0
163.2	163.2	318.6	0.0	0.0	0.0
0.0	0.0	0.0	63.5	0.0	0.0
0.0	0.0	0.0	0.0	63.5	0.0
0.0	0.0	0.0	0.0	0.0	58.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.099	5.188	5.188	8.306	90.0	90.0	120.0
DFT	11.943	5.152	5.152	8.314	90.0	90.0	120.0

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

1	2	3	4	5	6
221.8	114.4	122.5	0.0	0.0	0.0
114.4	221.8	122.5	0.0	0.0	0.0
122.5	122.5	242.3	0.0	0.0	0.0
0.0	0.0	0.0	53.6	0.0	0.0
0.0	0.0	0.0	0.0	53.6	0.0
0.0	0.0	0.0	0.0	0.0	53.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.961	8.208	7.141	2.591	90.0	99.08	115.78
DFT	13.673	7.198	7.198	2.742	90.0	90.0	120.0

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

1	2	3	4	5	6
151.2	81.0	77.5	0.9	2.2	7.5
81.0	143.3	83.9	-0.3	-1.0	-2.5
77.5	83.9	223.3	-6.6	-13.6	-4.6
0.9	-0.3	-6.6	29.6	3.2	1.2
2.2	-1.0	-13.6	3.2	34.7	3.2
7.5	-2.5	-4.6	1.2	3.2	35.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.995	5.709	5.709	3.68	90.0	90.0	90.0
DFT	11.878	5.67	5.67	3.694	90.0	90.0	90.0

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

1	2	3	4	5	6
174.0	103.8	119.4	0.0	0.0	-20.8
103.8	174.0	119.4	0.0	0.0	20.8
119.4	119.4	188.3	0.0	0.0	0.0
0.0	0.0	0.0	60.8	0.0	0.0
0.0	0.0	0.0	0.0	60.8	0.0
-20.8	20.8	0.0	0.0	0.0	66.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.831	5.17	6.061	6.675	90.0	90.0	121.71
DFT	14.801	5.488	5.488	6.81	90.0	90.0	120.0

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

1	2	3	4	5	6
116.1	68.4	67.5	0.0	0.0	-12.3
68.4	121.2	70.0	0.0	0.0	-7.8
67.5	70.0	124.1	0.0	0.0	-5.5
0.0	0.0	0.0	23.6	-7.6	0.0
0.0	0.0	0.0	-7.6	26.4	0.0
-12.3	-7.8	-5.5	0.0	0.0	25.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.729	4.457	4.457	6.66	90.0	90.0	120.0
DFT	12.431	4.447	4.447	6.533	90.0	90.0	120.0

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

1	2	3	4	5	6
192.7	123.5	129.0	0.0	0.0	0.0
123.5	192.7	129.0	0.0	0.0	0.0
129.0	129.0	187.9	0.0	0.0	0.0
0.0	0.0	0.0	-9.5	0.0	0.0
0.0	0.0	0.0	0.0	-9.5	0.0
0.0	0.0	0.0	0.0	0.0	34.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.141	5.791	5.791	5.791	90.0	90.0	90.0
DFT	12.018	5.772	5.772	5.772	90.0	90.0	90.0

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

1	2	3	4	5	6
148.1	140.7	140.7	0.0	0.0	0.0
140.7	148.1	140.7	0.0	0.0	0.0
140.7	140.7	148.1	0.0	0.0	0.0
0.0	0.0	0.0	88.3	0.0	0.0
0.0	0.0	0.0	0.0	88.3	0.0
0.0	0.0	0.0	0.0	0.0	88.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.461	4.067	4.067	5.221	90.0	90.0	120.0
DFT	12.577	4.086	4.086	5.22	90.0	90.0	120.0

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

1	2	3	4	5	6
233.9	199.5	110.3	0.0	0.0	0.0
199.5	233.9	110.3	0.0	0.0	0.0
110.3	110.3	168.3	0.0	0.0	0.0
0.0	0.0	0.0	0.5	0.0	0.0
0.0	0.0	0.0	0.0	0.5	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.288	3.663	3.663	3.663	90.0	90.0	90.0
DFT	11.95	3.629	3.629	3.629	90.0	90.0	90.0

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

1	2	3	4	5	6
180.0	93.6	93.6	0.0	0.0	0.0
93.6	180.0	93.6	0.0	0.0	0.0
93.6	93.6	180.0	0.0	0.0	0.0
0.0	0.0	0.0	48.5	0.0	0.0
0.0	0.0	0.0	0.0	48.5	0.0
0.0	0.0	0.0	0.0	0.0	48.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.223	2.794	2.794	7.826	90.0	90.0	120.0
DFT	12.91	2.769	2.769	7.779	90.0	90.0	120.0

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

1	2	3	4	5	6
143.6	92.1	126.8	0.0	0.0	0.0
92.1	143.6	126.8	0.0	0.0	0.0
126.8	126.8	278.5	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	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.98	3.844	3.844	7.567	90.0	90.0	90.0
DFT	13.822	3.952	3.952	7.081	90.0	90.0	90.0

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

1	2	3	4	5	6
105.8	83.9	97.6	0.0	0.0	0.0
83.9	105.8	97.6	0.0	0.0	0.0
97.6	97.6	128.3	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.807	6.128	6.128	3.677	90.0	90.0	90.0
DFT	13.497	5.984	5.984	3.769	90.0	90.0	90.0

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

1	2	3	4	5	6
227.0	163.2	96.0	0.0	0.0	0.0
163.2	227.0	96.0	0.0	0.0	0.0
96.0	96.0	181.7	0.0	0.0	0.0
0.0	0.0	0.0	18.7	0.0	0.0
0.0	0.0	0.0	0.0	18.7	0.0
0.0	0.0	0.0	0.0	0.0	36.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.625	4.643	4.643	8.115	90.0	90.0	120.0
DFT	13.183	4.844	4.844	7.784	90.0	90.0	120.0

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

1	2	3	4	5	6
114.0	79.8	105.4	0.0	0.0	0.0
79.8	114.0	105.4	0.0	0.0	0.0
105.4	105.4	221.3	0.0	0.0	0.0
0.0	0.0	0.0	27.7	0.0	0.0
0.0	0.0	0.0	0.0	27.7	0.0
0.0	0.0	0.0	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.482	4.501	4.193	7.804	90.0	90.0	117.76
DFT	13.847	4.538	4.538	6.988	90.0	90.0	120.0

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

1	2	3	4	5	6
141.4	102.4	66.3	0.0	0.0	-13.1
102.4	156.6	70.1	0.0	0.0	2.0
66.3	70.1	97.5	0.0	0.0	-2.7
0.0	0.0	0.0	37.1	-9.7	0.0
0.0	0.0	0.0	-9.7	23.8	0.0
-13.1	2.0	-2.7	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.474	5.996	5.996	5.996	90.0	90.0	90.0
DFT	13.466	5.995	5.995	5.995	90.0	90.0	90.0

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

1	2	3	4	5	6
52.3	159.0	159.0	0.0	0.0	0.0
159.0	52.3	159.0	0.0	0.0	0.0
159.0	159.0	52.3	0.0	0.0	0.0
0.0	0.0	0.0	5.0	0.0	0.0
0.0	0.0	0.0	0.0	5.0	0.0
0.0	0.0	0.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.09	5.263	7.459	9.458	67.14	105.98	135.12
DFT	13.96	5.309	5.309	9.15	90.0	90.0	120.0

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

1	2	3	4	5	6
145.4	41.1	75.5	-2.4	-0.2	2.1
41.1	145.5	75.5	0.2	2.4	1.7
75.5	75.5	124.1	7.1	-7.2	0.7
-2.4	0.2	7.1	37.3	0.0	-0.7
-0.2	2.4	-7.2	0.0	37.3	-4.8
2.1	1.7	0.7	-0.7	-4.8	50.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.21	3.578	3.578	20.257	90.0	90.0	90.0
DFT	13.888	3.94	3.94	14.315	90.0	90.0	90.0

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

1	2	3	4	5	6
149.6	109.6	82.0	0.0	0.0	0.0
109.6	149.6	82.0	0.0	0.0	0.0
82.0	82.0	184.2	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	75.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.036	2.63	2.63	3.769	90.0	90.0	90.0
DFT	12.98	2.622	2.622	3.776	90.0	90.0	90.0

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

1	2	3	4	5	6
148.2	77.2	84.1	0.0	0.0	0.0
77.2	148.2	84.1	0.0	0.0	0.0
84.1	84.1	213.1	0.0	0.0	0.0
0.0	0.0	0.0	-5.3	0.0	0.0
0.0	0.0	0.0	0.0	-5.3	0.0
0.0	0.0	0.0	0.0	0.0	29.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.422	6.134	6.134	6.134	90.0	90.0	90.0
DFT	14.067	6.083	6.083	6.083	90.0	90.0	90.0

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

1	2	3	4	5	6
-7.7	73.4	73.4	0.0	0.0	0.0
73.4	-7.7	73.4	0.0	0.0	0.0
73.4	73.4	-7.7	0.0	0.0	0.0
0.0	0.0	0.0	-29.5	0.0	0.0
0.0	0.0	0.0	0.0	-29.5	0.0
0.0	0.0	0.0	0.0	0.0	-29.5