gtinv-416 (Li-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	Li
0.0769	-0.083	icsd-58745-10-[Fe6Ge6Mg]
0.2	-0.2138	icsd-42773-01-[IrGe4]
0.2	-0.2138	icsd-648748-01-[Pd4Se]
0.25	-0.2393	icsd-643301-10-[Au3Cd]
0.25	-0.2393	icsd-640726-01-[CuSmP2]
0.25	-0.2393	icsd-416747-10-[Al3Zr]
0.4	-0.2918	icsd-659829-10-[Al2Li3]
0.4	-0.2918	icsd-73839-01-[Ni3S2]
0.5	-0.2772	icsd-42428-01-[Fe3Pt]
0.5	-0.2772	icsd-102712-01-[CoU]
0.5	-0.2772	icsd-108707-01-[HgMn]
0.5	-0.2772	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2772	icsd-59508-01-[AuCu]
0.5	-0.2772	icsd-106325-01-[BiIn]
0.5	-0.2772	icsd-618702-01-[ScTe]
0.5	-0.2772	icsd-611618-01-[TiAs]
0.5	-0.2772	icsd-650527-01-[CsCl]
0.5	-0.2772	icsd-659806-01-[GeTe(subcell)]
0.5	-0.2772	icsd-52294-01-[GeTe(supercell)]
0.5	-0.2772	icsd-639037-01-[HgIn]
0.75	-0.14	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.14	icsd-609153-01-[AlPt3]
0.75	-0.14	icsd-69199-01-[U3Si]
0.75	-0.14	icsd-99787-10-[Fe3Pt]
0.75	-0.14	icsd-648572-01-[CuInPt2]
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-181127-10-[Auricupride-AuCu3]	-2.29085	-2.29089
icsd-99787-10-[Fe3Pt]	-2.29085	-2.29089
icsd-648572-01-[CuInPt2]	-2.29085	-2.29089
icsd-609153-01-[AlPt3]	-2.29085	-2.29047
icsd-69199-01-[U3Si]	-2.29085	-2.29023
icsd-643301-01-[Au3Cd]	-2.28858	-2.28882
icsd-640726-10-[CuSmP2]	-2.28858	-2.28882
icsd-416747-01-[Al3Zr]	-2.28858	-2.28882
icsd-649037-01-[Ni3Ti]	-2.2882	-2.28752
icsd-107998-10-[MoNi4]	-2.28669	-2.28717
icsd-420250-01-[LiPd2Tl]	-2.28664	-2.28651
icsd-105191-01-[Al3Ti]	-2.28664	-2.28651
icsd-97006-10-[InMg2]	-2.28519	-2.28486
icsd-260285-01-[UCl3]	-2.28116	-2.28003
icsd-104506-01-[Ni3Sn]	-2.28113	-2.27981
icsd-105521-10-[Al5W]	-2.28078	-2.28128
icsd-155842-10-[Co5Fe11]	-2.2713	-2.26973
icsd-635642-01-[Hg5Mn2]	-2.26553	-2.27006
icsd-58607-10-[Au2Ti]	-2.26403	-2.26397
icsd-58471-01-[CuZr2]	-2.26398	-2.26388
icsd-652553-10-[AlCr2-MoSi2]	-2.26396	-2.26395
icsd-150584-10-[Fe13Ge3]	-2.25625	-2.2558
icsd-42773-10-[IrGe4]	-2.25509	-2.25329
icsd-59586-01-[Pd5Th3]	-2.25252	-2.25263
icsd-16504-01-[CrSi2]	-2.25223	-2.25112
icsd-105726-01-[Pd5Ti3]	-2.24915	-2.24892
icsd-103995-01-[Ga3Ti2]	-2.24905	-2.24869
icsd-42428-01-[Fe3Pt]	-2.24671	-2.24549
icsd-106325-01-[BiIn]	-2.2467	-2.24712
icsd-650527-01-[CsCl]	-2.2467	-2.24551
icsd-102712-01-[CoU]	-2.24664	-2.24546
icsd-108707-01-[HgMn]	-2.24618	-2.24701
icsd-59508-01-[AuCu]	-2.24618	-2.24701
icsd-633467-01-[FeSe(tP2)]	-2.24617	-2.24701
icsd-5258-01-[FeSi2]	-2.24497	-2.24587
icsd-629380-10-[Al3Os2]	-2.2408	-2.24061
icsd-189695-01-[CuHg2Ti]	-2.24028	-2.2412
icsd-188260-10-[Heusler-AlCu2Mn]	-2.24028	-2.2412
icsd-105948-01-[InNi2]	-2.23641	-2.23622
icsd-161133-10-[Fe2Si(HT)]	-2.23641	-2.23622
icsd-648748-10-[Pd4Se]	-2.23566	-2.23564
icsd-639879-10-[In5In4]	-2.2355	-2.23554
icsd-58745-01-[Fe6Ge6Mg]	-2.22687	-2.22918
icsd-103775-01-[NaTl]	-2.22481	-2.22455
icsd-240119-01-[AlLi]	-2.22481	-2.22471
icsd-611457-01-[NbAs]	-2.22475	-2.22467
icsd-105636-01-[PbU]	-2.22474	-2.22467
icsd-611176-01-[Fe2P]	-2.22361	-2.22452
icsd-610464-10-[PbClF/Cu2Sb]	-2.22311	-2.22339
icsd-16606-01-[Nb3Te4]	-2.22234	-2.22613
icsd-30446-01-[Fe2B]	-2.22105	-2.22105
icsd-409859-10-[La2Sb]	-2.21929	-2.21969
icsd-185626-10-[Al3Ni2]	-2.21415	-2.21452
icsd-639879-01-[In5In4]	-2.21363	-2.21351
icsd-635208-10-[CoGa3]	-2.21137	-2.21104
icsd-659829-01-[Al2Li3]	-2.20633	-2.2017
icsd-635060-01-[Fersilicite-FeSi]	-2.2059	-2.20618
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.20499	-2.20505
icsd-69557-10-[CdI2(hP9)]	-2.2033	-2.20328
icsd-639227-10-[Si2U3]	-2.19729	-2.19674
icsd-106786-10-[Hg2Pt]	-2.19611	-2.19621
icsd-629406-10-[Cu4Ti3]	-2.1933	-2.1925
icsd-167735-10-[Ru2B3]	-2.19302	-2.19275
icsd-618295-01-[MoC1-x]	-2.18913	-2.18898
icsd-659829-10-[Al2Li3]	-2.1886	-2.19093
icsd-639148-10-[NiHg4]	-2.18369	-2.18505
icsd-108762-10-[Hg4Pt]	-2.18369	-2.18505
icsd-424636-10-[MnGa4]	-2.18369	-2.18505
icsd-629380-01-[Al3Os2]	-2.17042	-2.1704
icsd-638227-10-[Fluorite-CaF2]	-2.16774	-2.1683
icsd-169457-10-[ZrH2]	-2.16772	-2.16815
icsd-248490-10-[Pt2Si]	-2.16771	-2.16815
icsd-16606-10-[Nb3Te4]	-2.16677	-2.17001
icsd-644708-01-[WC]	-2.16604	-2.16618
icsd-659856-01-[LiPt]	-2.16604	-2.16618
icsd-239-10-[Cu3Se2]	-2.16424	-2.16472
icsd-626692-01-[Nickeline-NiAs]	-2.15619	-2.15688
icsd-168897-01-[LaI]	-2.15619	-2.15688
icsd-55492-01-[BaPt]	-2.15566	-2.15579
icsd-103995-10-[Ga3Ti2]	-2.15559	-2.15544
icsd-629406-01-[Cu4Ti3]	-2.15173	-2.15231
icsd-625334-01-[Laves(2H)-MgZn2]	-2.1511	-2.15039
icsd-262070-01-[AlLi(hP8)]	-2.15029	-2.15048
icsd-105726-10-[Pd5Ti3]	-2.1485	-2.14862
icsd-611618-01-[TiAs]	-2.14846	-2.14882
icsd-618702-01-[ScTe]	-2.14845	-2.14881
icsd-659806-01-[GeTe(subcell)]	-2.14139	-2.14161
icsd-639037-01-[HgIn]	-2.14139	-2.14161
icsd-52294-01-[GeTe(supercell)]	-2.14138	-2.14161
icsd-655706-10-[Cu2Te(HT)]	-2.13138	-2.13121
icsd-100654-01-[BiSe]	-2.1162	-2.11636
icsd-58607-01-[Au2Ti]	-2.1132	-2.11328
icsd-652553-01-[AlCr2-MoSi2]	-2.11319	-2.11327
icsd-58471-10-[CuZr2]	-2.11319	-2.11327
icsd-246555-10-[Co2Nd]	-2.11192	-2.11202
icsd-639227-01-[Si2U3]	-2.10868	-2.10909
icsd-59586-10-[Pd5Th3]	-2.10615	-2.10631
icsd-185626-01-[Al3Ni2]	-2.09866	-2.09925
icsd-105948-10-[InNi2]	-2.07711	-2.0773
icsd-161133-01-[Fe2Si(HT)]	-2.07711	-2.0773
icsd-16504-10-[CrSi2]	-2.07422	-2.0744
icsd-155842-01-[Co5Fe11]	-2.07345	-2.07246
icsd-611176-10-[Fe2P]	-2.07278	-2.07246
icsd-161109-01-[CoSn]	-2.06121	-2.06094
icsd-73839-10-[Ni3S2]	-2.04175	-2.03977
icsd-188260-01-[Heusler-AlCu2Mn]	-2.02732	-2.02725
icsd-189695-10-[CuHg2Ti]	-2.02732	-2.02725
icsd-416747-10-[Al3Zr]	-2.02658	-2.02716
icsd-643301-10-[Au3Cd]	-2.02653	-2.02712
icsd-640726-01-[CuSmP2]	-2.02632	-2.02721
icsd-625334-10-[Laves(2H)-MgZn2]	-2.02548	-2.02554
icsd-420250-10-[LiPd2Tl]	-2.01924	-2.01917
icsd-105191-10-[Al3Ti]	-2.01923	-2.01917
icsd-104506-10-[Ni3Sn]	-1.99838	-1.99815
icsd-260285-10-[UCl3]	-1.99838	-1.99825
icsd-635642-10-[Hg5Mn2]	-1.9973	-1.99936
icsd-649037-10-[Ni3Ti]	-1.99599	-1.99441
icsd-409859-01-[La2Sb]	-1.99304	-1.99287
icsd-30446-10-[Fe2B]	-1.99155	-1.99156
icsd-648572-10-[CuInPt2]	-1.98569	-1.98603
icsd-181127-01-[Auricupride-AuCu3]	-1.98569	-1.98603
icsd-609153-10-[AlPt3]	-1.98569	-1.98567
icsd-99787-01-[Fe3Pt]	-1.98569	-1.98566
icsd-69199-10-[U3Si]	-1.98556	-1.98554
icsd-239-01-[Cu3Se2]	-1.98384	-1.98378
icsd-5258-10-[FeSi2]	-1.98047	-1.98123
icsd-246555-01-[Co2Nd]	-1.97466	-1.97446
icsd-610464-01-[PbClF/Cu2Sb]	-1.96904	-1.96906
icsd-181788-01-[NaCl]	-1.96376	-1.96368
icsd-42472-01-[CoO]	-1.96376	-1.96388
icsd-69557-01-[CdI2(hP9)]	-1.95828	-1.95842
icsd-107998-01-[MoNi4]	-1.95569	-1.95553
icsd-655706-01-[Cu2Te(HT)]	-1.94788	-1.94785
icsd-106786-01-[Hg2Pt]	-1.93763	-1.93753
icsd-150584-01-[Fe13Ge3]	-1.92207	-1.92114
icsd-73839-01-[Ni3S2]	-1.90803	-1.90775
icsd-105521-01-[Al5W]	-1.90432	-1.90427
icsd-42773-01-[IrGe4]	-1.90268	-1.89915
icsd-648748-01-[Pd4Se]	-1.89942	-1.89943
icsd-635208-01-[CoGa3]	-1.88132	-1.88116
icsd-167735-01-[Ru2B3]	-1.82048	-1.82054
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.81826	-1.81815
icsd-169457-01-[ZrH2]	-1.80179	-1.80178
icsd-248490-01-[Pt2Si]	-1.80177	-1.80175
icsd-638227-01-[Fluorite-CaF2]	-1.80177	-1.80165
icsd-97006-01-[InMg2]	-1.75651	-1.75755
icsd-639148-01-[NiHg4]	-1.68163	-1.68141
icsd-108762-01-[Hg4Pt]	-1.68163	-1.68141
icsd-424636-01-[MnGa4]	-1.68163	-1.68141
icsd-58745-10-[Fe6Ge6Mg]	-1.65805	-1.65631

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.891	6.827	6.827	6.827	90.0	90.0	90.0
DFT	19.963	6.836	6.836	6.836	90.0	90.0	90.0

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

1	2	3	4	5	6
40.0	24.8	24.8	0.0	0.0	0.0
24.8	40.0	24.8	0.0	0.0	0.0
24.8	24.8	40.0	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	33.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.226	4.814	4.814	5.749	90.0	90.0	120.0
DFT	19.253	4.816	4.816	5.752	90.0	90.0	120.0

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

1	2	3	4	5	6
56.2	16.2	1.5	0.0	0.0	0.0
16.2	56.2	1.5	0.0	0.0	0.0
1.5	1.5	72.1	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	20.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.714	3.256	3.256	4.731	90.0	90.0	120.0
DFT	21.704	3.25	3.25	4.747	90.0	90.0	120.0

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

1	2	3	4	5	6
46.5	35.5	11.6	0.0	0.0	0.0
35.5	46.5	11.6	0.0	0.0	0.0
11.6	11.6	57.4	0.0	0.0	0.0
0.0	0.0	0.0	19.1	0.0	0.0
0.0	0.0	0.0	0.0	19.1	0.0
0.0	0.0	0.0	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.784	6.468	6.468	4.489	90.0	90.0	90.0
DFT	18.885	6.586	6.586	4.353	90.0	90.0	90.0

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

1	2	3	4	5	6
32.0	12.7	16.7	0.0	0.0	-16.6
12.7	32.0	16.7	0.0	0.0	16.6
16.7	16.7	32.8	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
-16.6	16.6	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.197	4.535	4.535	9.41	90.0	90.0	90.0
DFT	24.058	4.521	4.521	9.415	90.0	90.0	90.0

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

1	2	3	4	5	6
52.0	38.5	33.4	0.0	0.0	0.0
38.5	52.0	33.4	0.0	0.0	0.0
33.4	33.4	55.8	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	14.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.891	3.414	3.414	3.414	90.0	90.0	90.0
DFT	19.94	3.417	3.417	3.417	90.0	90.0	90.0

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

1	2	3	4	5	6
40.0	24.8	24.8	0.0	0.0	0.0
24.8	40.0	24.8	0.0	0.0	0.0
24.8	24.8	40.0	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	33.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.184	4.249	4.249	4.249	90.0	90.0	90.0
DFT	19.16	4.248	4.248	4.248	90.0	90.0	90.0

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

1	2	3	4	5	6
24.4	22.1	22.1	0.0	0.0	0.0
22.1	24.4	22.1	0.0	0.0	0.0
22.1	22.1	24.4	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.109	3.026	4.79	8.324	90.0	90.0	90.0
DFT	20.748	3.991	3.991	7.817	90.0	90.0	90.0

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

1	2	3	4	5	6
65.2	9.4	12.2	0.0	0.0	0.0
9.4	57.6	14.7	0.0	0.0	0.0
12.2	14.7	52.6	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	2839.8	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.036	4.57	4.57	18.413	90.0	90.0	90.0
DFT	24.134	4.562	4.562	18.55	90.0	90.0	90.0

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

1	2	3	4	5	6
49.3	32.0	32.2	0.0	0.0	0.0
32.0	49.3	32.2	0.0	0.0	0.0
32.2	32.2	54.8	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.68	5.49	5.49	5.49	90.0	90.0	90.0
DFT	20.733	5.494	5.494	5.494	90.0	90.0	90.0

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

1	2	3	4	5	6
49.1	30.0	30.0	0.0	0.0	0.0
30.0	49.1	30.0	0.0	0.0	0.0
30.0	30.0	49.1	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	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.743	7.968	7.968	3.267	90.0	90.0	90.0
DFT	21.089	8.084	8.084	3.227	90.0	90.0	90.0

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

1	2	3	4	5	6
48.8	20.4	21.5	0.0	0.0	0.0
20.4	48.8	21.5	0.0	0.0	0.0
21.5	21.5	42.9	0.0	0.0	0.0
0.0	0.0	0.0	25.0	0.0	0.0
0.0	0.0	0.0	0.0	25.0	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.271	6.008	6.008	4.931	90.0	90.0	120.0
DFT	19.095	5.993	5.993	4.911	90.0	90.0	120.0

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

1	2	3	4	5	6
39.7	31.4	8.7	0.0	0.0	0.0
31.4	39.7	8.7	0.0	0.0	0.0
8.7	8.7	55.5	0.0	0.0	0.0
0.0	0.0	0.0	6.4	0.0	0.0
0.0	0.0	0.0	0.0	6.4	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.787	3.283	15.557	8.384	90.0	90.0	90.0
DFT	23.917	3.343	15.761	8.171	90.0	90.0	90.0

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

1	2	3	4	5	6
53.9	31.4	26.6	0.0	0.0	0.0
31.4	45.6	33.8	0.0	0.0	0.0
26.6	33.8	57.0	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	-12.6	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.005	4.446	4.446	7.286	90.0	90.0	90.0
DFT	24.046	4.451	4.451	7.284	90.0	90.0	90.0

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

1	2	3	4	5	6
39.2	25.3	25.2	0.0	0.0	0.0
25.3	39.2	25.2	0.0	0.0	0.0
25.2	25.2	68.0	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	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.448	6.519	11.291	5.315	90.0	90.0	90.0
DFT	24.364	6.523	11.343	5.268	90.0	90.0	90.0

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

1	2	3	4	5	6
54.3	36.0	38.7	0.0	0.0	0.0
36.0	54.3	38.7	0.0	0.0	0.0
38.7	38.7	54.3	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	3.1	0.0
0.0	0.0	0.0	0.0	0.0	9.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.309	6.511	6.511	10.595	90.0	90.0	120.0
DFT	24.189	6.492	6.492	10.602	90.0	90.0	120.0

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

1	2	3	4	5	6
55.4	33.3	35.9	0.0	0.0	0.0
33.3	55.4	35.9	0.0	0.0	0.0
35.9	35.9	54.2	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	11.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.039	8.293	8.293	3.028	90.0	90.0	120.0
DFT	20.093	8.362	8.362	2.987	90.0	90.0	120.0

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

1	2	3	4	5	6
54.6	16.4	13.5	0.0	0.0	0.0
16.4	54.6	13.5	0.0	0.0	0.0
13.5	13.5	70.2	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	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.148	7.465	7.465	4.512	90.0	90.0	90.0
DFT	24.954	7.431	7.431	4.519	90.0	90.0	90.0

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

1	2	3	4	5	6
48.7	35.8	41.4	0.0	0.0	-0.2
35.8	48.7	41.4	0.0	0.0	0.2
41.4	41.4	53.8	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
-0.2	0.2	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.853	5.696	5.696	8.052	90.0	90.0	120.0
DFT	18.853	5.687	5.687	8.077	90.0	90.0	120.0

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

1	2	3	4	5	6
53.3	18.7	17.4	0.0	0.0	0.0
18.7	53.3	17.4	0.0	0.0	0.0
17.4	17.4	74.6	0.0	0.0	0.0
0.0	0.0	0.0	24.6	0.0	0.0
0.0	0.0	0.0	0.0	24.6	0.0
0.0	0.0	0.0	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.009	5.343	5.343	8.376	90.0	90.0	120.0
DFT	23.143	5.389	5.389	8.28	90.0	90.0	120.0

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

1	2	3	4	5	6
51.9	28.4	32.1	0.0	0.0	0.0
28.4	51.9	32.1	0.0	0.0	0.0
32.1	32.1	48.2	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	-8.2	0.0
0.0	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.947	7.363	7.363	7.363	90.0	90.0	90.0
DFT	24.928	7.361	7.361	7.361	90.0	90.0	90.0

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

1	2	3	4	5	6
28.9	44.5	44.5	0.0	0.0	0.0
44.5	28.9	44.5	0.0	0.0	0.0
44.5	44.5	28.9	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.308	5.018	5.018	6.412	90.0	90.0	120.0
DFT	23.25	4.995	4.995	6.457	90.0	90.0	120.0

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

1	2	3	4	5	6
51.1	35.9	30.7	0.0	0.0	0.0
35.9	51.1	30.7	0.0	0.0	0.0
30.7	30.7	67.2	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.047	4.582	4.582	4.582	90.0	90.0	90.0
DFT	24.084	4.584	4.584	4.584	90.0	90.0	90.0

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

1	2	3	4	5	6
44.7	27.5	27.5	0.0	0.0	0.0
27.5	44.7	27.5	0.0	0.0	0.0
27.5	27.5	44.7	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.872	3.257	3.257	9.52	90.0	90.0	120.0
DFT	21.879	3.247	3.247	9.587	90.0	90.0	120.0

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

1	2	3	4	5	6
45.8	38.8	14.2	0.0	0.0	0.0
38.8	45.9	14.2	0.0	0.0	0.0
14.2	14.2	52.6	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	3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.64	4.724	4.724	6.681	90.0	90.0	90.0
DFT	18.792	4.214	4.214	8.467	90.0	90.0	90.0

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

1	2	3	4	5	6
53.7	-0.2	25.4	0.0	0.0	0.0
-0.2	53.7	25.4	0.0	0.0	0.0
25.4	25.4	28.2	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	26.9	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.97	7.435	7.435	3.974	90.0	90.0	90.0
DFT	22.144	7.645	7.645	3.789	90.0	90.0	90.0

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

1	2	3	4	5	6
49.4	28.5	33.3	0.0	0.0	0.0
28.5	49.4	33.3	0.0	0.0	0.0
33.3	33.3	38.7	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	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.36	5.747	5.747	9.8	90.0	90.0	120.0
DFT	26.213	6.278	6.278	9.217	90.0	90.0	120.0

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

1	2	3	4	5	6
45.9	32.1	21.4	0.0	0.0	0.0
32.1	45.9	21.4	0.0	0.0	0.0
21.4	21.4	55.8	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.373	5.16	5.16	7.563	90.0	90.0	120.0
DFT	19.503	5.172	5.172	7.578	90.0	90.0	120.0

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

1	2	3	4	5	6
57.6	25.0	10.2	0.0	0.0	0.0
25.0	57.6	10.2	0.0	0.0	0.0
10.2	10.2	67.5	0.0	0.0	0.0
0.0	0.0	0.0	-22.9	0.0	0.0
0.0	0.0	0.0	0.0	-22.9	0.0
0.0	0.0	0.0	0.0	0.0	16.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.695	6.918	6.918	6.918	90.0	90.0	90.0
DFT	20.725	6.922	6.922	6.922	90.0	90.0	90.0

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

1	2	3	4	5	6
33.4	28.2	28.2	0.0	0.0	0.0
28.2	33.4	28.2	0.0	0.0	0.0
28.2	28.2	33.4	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	30.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.359	6.031	6.031	9.834	90.0	90.0	120.0
DFT	19.126	6.007	6.007	9.791	90.0	90.0	120.0

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

1	2	3	4	5	6
34.9	32.5	14.0	0.0	0.0	0.0
32.5	34.9	14.0	0.0	0.0	0.0
14.0	14.0	60.7	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	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.631	4.785	4.785	13.017	90.0	90.0	90.0
DFT	18.71	4.735	4.735	13.35	90.0	90.0	90.0

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

1	2	3	4	5	6
69.7	-3.7	26.0	0.0	0.0	0.0
-3.7	69.7	26.0	0.0	0.0	0.0
26.0	26.0	48.5	0.0	0.0	0.0
0.0	0.0	0.0	29.4	0.0	0.0
0.0	0.0	0.0	0.0	29.4	0.0
0.0	0.0	0.0	0.0	0.0	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.891	3.414	3.414	3.414	90.0	90.0	90.0
DFT	19.86	3.444	3.444	3.349	90.0	90.0	90.0

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

1	2	3	4	5	6
40.0	24.8	24.8	0.0	0.0	0.0
24.8	40.0	24.8	0.0	0.0	0.0
24.8	24.8	40.0	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	33.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.64	6.681	6.681	6.681	90.0	90.0	90.0
DFT	18.633	6.68	6.68	6.68	90.0	90.0	90.0

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

1	2	3	4	5	6
28.2	25.4	25.4	0.0	0.0	0.0
25.4	28.2	25.4	0.0	0.0	0.0
25.4	25.4	28.2	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	26.9	0.0
0.0	0.0	0.0	0.0	0.0	26.9