gtinv-725 (Ag-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	Ag
0.1667	-0.0448	icsd-105521-01-[Al5W]
0.25	-0.0564	icsd-104506-10-[Ni3Sn]
0.25	-0.0564	icsd-260285-10-[UCl3]
0.6667	-0.0459	icsd-30446-01-[Fe2B]
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-105521-01-[Al5W]	-2.54034	-2.54023
icsd-107998-01-[MoNi4]	-2.53641	-2.53583
icsd-104506-10-[Ni3Sn]	-2.53548	-2.5348
icsd-260285-10-[UCl3]	-2.53548	-2.53513
icsd-105191-10-[Al3Ti]	-2.53076	-2.53084
icsd-420250-10-[LiPd2Tl]	-2.53076	-2.53084
icsd-649037-10-[Ni3Ti]	-2.52972	-2.53107
icsd-416747-10-[Al3Zr]	-2.52716	-2.52903
icsd-640726-01-[CuSmP2]	-2.52716	-2.52903
icsd-643301-10-[Au3Cd]	-2.52713	-2.529
icsd-609153-10-[AlPt3]	-2.52521	-2.52554
icsd-648572-10-[CuInPt2]	-2.52521	-2.52559
icsd-181127-01-[Auricupride-AuCu3]	-2.52521	-2.52559
icsd-99787-01-[Fe3Pt]	-2.52519	-2.52558
icsd-69199-10-[U3Si]	-2.52515	-2.52528
icsd-150584-01-[Fe13Ge3]	-2.52255	-2.51299
icsd-189695-10-[CuHg2Ti]	-2.50756	-2.51534
icsd-188260-01-[Heusler-AlCu2Mn]	-2.50756	-2.51534
icsd-58607-01-[Au2Ti]	-2.49657	-2.49616
icsd-652553-01-[AlCr2-MoSi2]	-2.49657	-2.49616
icsd-58471-10-[CuZr2]	-2.49657	-2.49616
icsd-155842-01-[Co5Fe11]	-2.49328	-2.49489
icsd-97006-01-[InMg2]	-2.49135	-2.49034
icsd-16504-10-[CrSi2]	-2.48069	-2.4783
icsd-611176-10-[Fe2P]	-2.47969	-2.48742
icsd-161133-01-[Fe2Si(HT)]	-2.47893	-2.48087
icsd-105948-10-[InNi2]	-2.47893	-2.48087
icsd-105726-10-[Pd5Ti3]	-2.47724	-2.48141
icsd-42773-01-[IrGe4]	-2.47047	-2.46701
icsd-629380-01-[Al3Os2]	-2.47026	-2.47084
icsd-409859-01-[La2Sb]	-2.46612	-2.46697
icsd-610464-01-[PbClF/Cu2Sb]	-2.46447	-2.46379
icsd-103995-10-[Ga3Ti2]	-2.46424	-2.46257
icsd-167735-01-[Ru2B3]	-2.45865	-2.4597
icsd-16606-10-[Nb3Te4]	-2.45745	-2.46333
icsd-246555-01-[Co2Nd]	-2.45139	-2.45063
icsd-625334-10-[Laves(2H)-MgZn2]	-2.44339	-2.44307
icsd-30446-01-[Fe2B]	-2.4428	-2.44338
icsd-161109-01-[CoSn]	-2.43886	-2.44202
icsd-638227-10-[Fluorite-CaF2]	-2.43797	-2.43824
icsd-248490-10-[Pt2Si]	-2.43796	-2.43886
icsd-169457-10-[ZrH2]	-2.43792	-2.4388
icsd-629406-01-[Cu4Ti3]	-2.43193	-2.42704
icsd-659829-10-[Al2Li3]	-2.43032	-2.42901
icsd-59586-10-[Pd5Th3]	-2.42761	-2.42899
icsd-69557-01-[CdI2(hP9)]	-2.42566	-2.42546
icsd-635060-01-[Fersilicite-FeSi]	-2.42427	-2.42526
icsd-635642-10-[Hg5Mn2]	-2.42131	-2.4094
icsd-633467-01-[FeSe(tP2)]	-2.42081	-2.41973
icsd-59508-01-[AuCu]	-2.42081	-2.41973
icsd-108707-01-[HgMn]	-2.42081	-2.41973
icsd-42428-01-[Fe3Pt]	-2.42068	-2.41973
icsd-106325-01-[BiIn]	-2.42056	-2.41959
icsd-105636-01-[PbU]	-2.41992	-2.41973
icsd-611457-01-[NbAs]	-2.41992	-2.41973
icsd-102712-01-[CoU]	-2.4198	-2.42203
icsd-659856-01-[LiPt]	-2.41959	-2.41961
icsd-644708-01-[WC]	-2.41959	-2.41961
icsd-618702-01-[ScTe]	-2.41957	-2.41876
icsd-611618-01-[TiAs]	-2.41957	-2.41876
icsd-55492-01-[BaPt]	-2.41908	-2.41818
icsd-52294-01-[GeTe(supercell)]	-2.41894	-2.41804
icsd-639037-01-[HgIn]	-2.41894	-2.41804
icsd-659806-01-[GeTe(subcell)]	-2.41894	-2.41804
icsd-58745-10-[Fe6Ge6Mg]	-2.41836	-2.41818
icsd-168897-01-[LaI]	-2.41812	-2.41886
icsd-626692-01-[Nickeline-NiAs]	-2.41812	-2.41886
icsd-5258-01-[FeSi2]	-2.41588	-2.41597
icsd-185626-10-[Al3Ni2]	-2.40921	-2.41061
icsd-100654-01-[BiSe]	-2.40892	-2.40755
icsd-629380-10-[Al3Os2]	-2.40429	-2.40521
icsd-650527-01-[CsCl]	-2.40306	-2.40106
icsd-629406-10-[Cu4Ti3]	-2.40094	-2.40065
icsd-105726-01-[Pd5Ti3]	-2.39921	-2.39704
icsd-239-10-[Cu3Se2]	-2.396	-2.39598
icsd-185626-01-[Al3Ni2]	-2.39218	-2.3994
icsd-639879-01-[In5In4]	-2.38971	-2.3889
icsd-58471-01-[CuZr2]	-2.38853	-2.38824
icsd-652553-10-[AlCr2-MoSi2]	-2.38849	-2.38824
icsd-58607-10-[Au2Ti]	-2.38848	-2.38824
icsd-648748-01-[Pd4Se]	-2.38671	-2.38641
icsd-69557-10-[CdI2(hP9)]	-2.38453	-2.38119
icsd-103995-01-[Ga3Ti2]	-2.38301	-2.38344
icsd-59586-01-[Pd5Th3]	-2.37942	-2.38088
icsd-618295-01-[MoC1-x]	-2.37802	-2.38048
icsd-639879-10-[In5In4]	-2.37665	-2.37991
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.37586	-2.37677
icsd-239-01-[Cu3Se2]	-2.3753	-2.37491
icsd-610464-10-[PbClF/Cu2Sb]	-2.37472	-2.37503
icsd-16606-01-[Nb3Te4]	-2.37433	-2.36611
icsd-73839-01-[Ni3S2]	-2.36096	-2.36547
icsd-639227-01-[Si2U3]	-2.36035	-2.36132
icsd-409859-10-[La2Sb]	-2.36018	-2.3604
icsd-42773-10-[IrGe4]	-2.36006	-2.35665
icsd-648748-10-[Pd4Se]	-2.35876	-2.35878
icsd-16504-01-[CrSi2]	-2.35795	-2.35974
icsd-155842-10-[Co5Fe11]	-2.35411	-2.35287
icsd-611176-01-[Fe2P]	-2.35194	-2.35006
icsd-655706-01-[Cu2Te(HT)]	-2.35031	-2.35041
icsd-635642-01-[Hg5Mn2]	-2.34982	-2.3511
icsd-240119-01-[AlLi]	-2.34812	-2.34731
icsd-103775-01-[NaTl]	-2.34812	-2.34763
icsd-97006-10-[InMg2]	-2.34498	-2.34732
icsd-105948-01-[InNi2]	-2.34077	-2.34119
icsd-161133-10-[Fe2Si(HT)]	-2.34076	-2.34119
icsd-643301-01-[Au3Cd]	-2.33644	-2.33794
icsd-640726-10-[CuSmP2]	-2.33643	-2.33794
icsd-416747-01-[Al3Zr]	-2.33642	-2.33794
icsd-420250-01-[LiPd2Tl]	-2.33642	-2.33759
icsd-105191-01-[Al3Ti]	-2.33642	-2.33759
icsd-69199-01-[U3Si]	-2.33616	-2.33642
icsd-609153-01-[AlPt3]	-2.33616	-2.33644
icsd-648572-01-[CuInPt2]	-2.33614	-2.33623
icsd-99787-10-[Fe3Pt]	-2.33614	-2.33623
icsd-181127-10-[Auricupride-AuCu3]	-2.33614	-2.33623
icsd-107998-10-[MoNi4]	-2.33555	-2.33372
icsd-106786-10-[Hg2Pt]	-2.33397	-2.33103
icsd-649037-01-[Ni3Ti]	-2.33363	-2.33374
icsd-260285-01-[UCl3]	-2.3316	-2.32777
icsd-104506-01-[Ni3Sn]	-2.33157	-2.32847
icsd-659829-01-[Al2Li3]	-2.32774	-2.32625
icsd-105521-10-[Al5W]	-2.32054	-2.31886
icsd-106786-01-[Hg2Pt]	-2.3169	-2.32037
icsd-635208-10-[CoGa3]	-2.31634	-2.30577
icsd-248490-01-[Pt2Si]	-2.31264	-2.3133
icsd-169457-01-[ZrH2]	-2.31259	-2.31328
icsd-638227-01-[Fluorite-CaF2]	-2.31258	-2.31346
icsd-262070-01-[AlLi(hP8)]	-2.31196	-2.31155
icsd-181788-01-[NaCl]	-2.30762	-2.30739
icsd-42472-01-[CoO]	-2.3076	-2.30777
icsd-189695-01-[CuHg2Ti]	-2.30707	-2.30922
icsd-188260-10-[Heusler-AlCu2Mn]	-2.30706	-2.30922
icsd-5258-10-[FeSi2]	-2.30087	-2.29968
icsd-30446-10-[Fe2B]	-2.3006	-2.30076
icsd-150584-10-[Fe13Ge3]	-2.29887	-2.31102
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.2939	-2.29435
icsd-635208-01-[CoGa3]	-2.28853	-2.28963
icsd-655706-10-[Cu2Te(HT)]	-2.28507	-2.28491
icsd-167735-10-[Ru2B3]	-2.27829	-2.27669
icsd-424636-10-[MnGa4]	-2.25715	-2.2583
icsd-639148-10-[NiHg4]	-2.25714	-2.2583
icsd-108762-10-[Hg4Pt]	-2.25714	-2.2583
icsd-73839-10-[Ni3S2]	-2.25383	-2.23336
icsd-58745-01-[Fe6Ge6Mg]	-2.21498	-2.2135
icsd-625334-01-[Laves(2H)-MgZn2]	-2.16009	-2.1604
icsd-108762-01-[Hg4Pt]	-2.14597	-2.14572
icsd-639148-01-[NiHg4]	-2.14597	-2.14572
icsd-424636-01-[MnGa4]	-2.14597	-2.14572
icsd-246555-10-[Co2Nd]	-2.09106	-2.08963

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.39	6.995	6.995	6.995	90.0	90.0	90.0
DFT	21.575	7.015	7.015	7.015	90.0	90.0	90.0

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

1	2	3	4	5	6
55.8	42.5	42.5	0.0	0.0	0.0
42.5	55.8	42.5	0.0	0.0	0.0
42.5	42.5	55.8	0.0	0.0	0.0
0.0	0.0	0.0	8.3	0.0	0.0
0.0	0.0	0.0	0.0	8.3	0.0
0.0	0.0	0.0	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.563	4.812	4.812	5.854	90.0	90.0	120.0
DFT	19.691	4.826	4.826	5.858	90.0	90.0	120.0

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

1	2	3	4	5	6
87.9	62.1	44.1	0.0	0.0	0.0
62.1	87.9	44.1	0.0	0.0	0.0
44.1	44.1	145.9	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	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.386	3.251	3.251	4.672	90.0	90.0	120.0
DFT	21.358	3.258	3.258	4.646	90.0	90.0	120.0

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

1	2	3	4	5	6
65.0	45.1	47.4	0.0	0.0	0.0
45.1	65.0	47.4	0.0	0.0	0.0
47.4	47.4	104.4	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.579	6.661	6.661	4.187	90.0	90.0	90.0
DFT	18.672	6.667	6.667	4.201	90.0	90.0	90.0

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

1	2	3	4	5	6
107.3	68.7	80.0	0.0	0.0	-9.9
68.7	107.3	80.0	0.0	0.0	9.9
80.0	80.0	103.6	0.0	0.0	0.0
0.0	0.0	0.0	35.7	0.0	0.0
0.0	0.0	0.0	0.0	35.7	0.0
-9.9	9.9	0.0	0.0	0.0	26.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.577	4.622	4.622	9.203	90.0	90.0	90.0
DFT	24.397	4.62	4.62	9.143	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	36.4	32.8	0.0	0.0	0.0
36.4	46.4	32.8	0.0	0.0	0.0
32.8	32.8	54.1	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	2.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.467	3.502	3.502	3.502	90.0	90.0	90.0
DFT	21.612	3.509	3.509	3.509	90.0	90.0	90.0

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

1	2	3	4	5	6
15.9	27.8	27.8	0.0	0.0	0.0
27.8	15.9	27.8	0.0	0.0	0.0
27.8	27.8	15.9	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.926	4.23	4.23	4.23	90.0	90.0	90.0
DFT	18.913	4.229	4.229	4.229	90.0	90.0	90.0

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

1	2	3	4	5	6
100.2	76.0	76.0	0.0	0.0	0.0
76.0	100.2	76.0	0.0	0.0	0.0
76.0	76.0	100.2	0.0	0.0	0.0
0.0	0.0	0.0	32.3	0.0	0.0
0.0	0.0	0.0	0.0	32.3	0.0
0.0	0.0	0.0	0.0	0.0	32.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.669	4.151	4.151	7.198	90.0	90.0	90.0
DFT	20.755	4.173	4.173	7.153	90.0	90.0	90.0

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

1	2	3	4	5	6
80.9	80.3	69.2	0.0	0.0	0.0
80.3	80.9	69.2	0.0	0.0	0.0
69.2	69.2	95.0	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	34.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.53	4.62	4.62	18.389	90.0	90.0	90.0
DFT	24.413	4.596	4.596	18.494	90.0	90.0	90.0

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

1	2	3	4	5	6
49.2	34.8	34.5	0.0	0.0	0.0
34.8	49.2	34.5	0.0	0.0	0.0
34.5	34.5	51.2	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.521	5.563	5.563	5.563	90.0	90.0	90.0
DFT	21.488	5.56	5.56	5.56	90.0	90.0	90.0

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

1	2	3	4	5	6
54.1	52.0	52.0	0.0	0.0	0.0
52.0	54.1	52.0	0.0	0.0	0.0
52.0	52.0	54.1	0.0	0.0	0.0
0.0	0.0	0.0	-503.3	0.0	0.0
0.0	0.0	0.0	0.0	-503.3	0.0
0.0	0.0	0.0	0.0	0.0	-503.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.242	9.526	7.117	3.133	90.0	90.0	90.0
DFT	21.684	7.587	7.587	3.767	90.0	90.0	90.0

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

1	2	3	4	5	6
87.3	52.8	53.8	0.0	0.0	0.0
52.8	92.6	49.1	0.0	0.0	0.0
53.8	49.1	83.1	0.0	0.0	0.0
0.0	0.0	0.0	17.3	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	13.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.98	6.024	6.024	4.832	90.0	90.0	120.0
DFT	18.913	6.003	6.003	4.849	90.0	90.0	120.0

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

1	2	3	4	5	6
113.9	72.2	69.2	0.0	0.0	0.0
72.2	113.9	69.2	0.0	0.0	0.0
69.2	69.2	135.0	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	20.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.854	3.201	12.468	10.764	88.27	90.0	90.0
DFT	23.855	3.242	13.604	9.737	90.0	90.0	90.0

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

1	2	3	4	5	6
52.8	38.1	39.8	-0.2	0.0	0.0
38.1	51.0	45.1	4.9	0.0	0.0
39.8	45.1	61.3	-2.1	0.0	0.0
-0.2	4.9	-2.1	6.2	0.0	0.0
0.0	0.0	0.0	0.0	9.0	-3.0
0.0	0.0	0.0	0.0	-3.0	7.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.487	4.466	4.466	7.367	90.0	90.0	90.0
DFT	24.118	4.357	4.357	7.622	90.0	90.0	90.0

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

1	2	3	4	5	6
47.8	35.3	43.4	0.0	0.0	0.0
35.3	47.8	43.4	0.0	0.0	0.0
43.4	43.4	83.2	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	1.8	0.0
0.0	0.0	0.0	0.0	0.0	7.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.016	6.229	10.584	6.989	60.32	90.0	90.0
DFT	24.707	6.471	11.259	5.426	90.0	90.0	90.0

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

1	2	3	4	5	6
57.7	41.4	29.5	0.7	0.0	0.0
41.4	62.1	40.0	0.5	0.0	0.0
29.5	40.0	55.7	2.4	0.0	0.0
0.7	0.5	2.4	9.6	0.0	0.0
0.0	0.0	0.0	0.0	7.9	-3.5
0.0	0.0	0.0	0.0	-3.5	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.692	6.521	6.521	10.728	90.0	90.0	120.0
DFT	24.55	6.525	6.525	10.653	90.0	90.0	120.0

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

1	2	3	4	5	6
42.9	34.9	37.4	0.0	0.0	0.0
34.9	42.9	37.4	0.0	0.0	0.0
37.4	37.4	44.8	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	1.8	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.643	8.176	8.176	3.054	90.0	90.0	120.0
DFT	19.637	8.188	8.188	3.044	90.0	90.0	120.0

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

1	2	3	4	5	6
102.9	67.4	51.2	0.0	0.0	0.0
67.4	102.9	51.2	0.0	0.0	0.0
51.2	51.2	103.0	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.174	7.367	7.367	4.639	90.0	90.0	90.0
DFT	25.019	7.462	7.462	4.493	90.0	90.0	90.0

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

1	2	3	4	5	6
46.7	38.0	38.9	0.0	0.0	2.0
38.0	46.7	38.9	0.0	0.0	-2.0
38.9	38.9	46.3	0.0	0.0	0.0
0.0	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.0
2.0	-2.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.729	5.357	5.357	9.524	90.0	90.0	120.0
DFT	20.714	5.646	5.646	9.004	90.0	90.0	120.0

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

1	2	3	4	5	6
80.4	55.9	53.6	0.0	0.0	0.0
55.9	80.4	53.6	0.0	0.0	0.0
53.6	53.6	107.6	0.0	0.0	0.0
0.0	0.0	0.0	21.6	0.0	0.0
0.0	0.0	0.0	0.0	21.6	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.652	5.433	5.433	8.327	90.0	90.0	120.0
DFT	23.253	5.394	5.394	8.305	90.0	90.0	120.0

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

1	2	3	4	5	6
59.7	45.2	40.5	0.0	0.0	0.0
45.2	59.7	40.5	0.0	0.0	0.0
40.5	40.5	54.9	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.499	7.417	7.417	7.417	90.0	90.0	90.0
DFT	24.856	7.354	7.354	7.354	90.0	90.0	90.0

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

1	2	3	4	5	6
52.9	57.1	57.1	0.0	0.0	0.0
57.1	52.9	57.1	0.0	0.0	0.0
57.1	57.1	52.9	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.113	5.545	4.633	6.198	90.0	90.0	114.69
DFT	24.267	5.018	5.018	6.676	90.0	90.0	120.0

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

1	2	3	4	5	6
63.1	48.2	40.7	0.0	0.0	-5.2
48.2	75.8	41.5	0.0	0.0	-2.3
40.7	41.5	46.1	0.0	0.0	-0.5
0.0	0.0	0.0	5.7	-2.4	0.0
0.0	0.0	0.0	-2.4	1.6	0.0
-5.2	-2.3	-0.5	0.0	0.0	10.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.685	4.622	4.622	4.622	90.0	90.0	90.0
DFT	24.464	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
50.5	36.7	36.7	0.0	0.0	0.0
36.7	50.5	36.7	0.0	0.0	0.0
36.7	36.7	50.5	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	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.437	3.246	3.246	9.396	90.0	90.0	120.0
DFT	21.406	3.266	3.266	9.269	90.0	90.0	120.0

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

1	2	3	4	5	6
64.6	41.1	42.7	0.0	0.0	0.0
41.1	64.6	42.7	0.0	0.0	0.0
42.7	42.7	102.7	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	0.0
0.0	0.0	0.0	0.0	0.0	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.846	4.181	4.181	8.624	90.0	90.0	90.0
DFT	18.889	4.21	4.21	8.526	90.0	90.0	90.0

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

1	2	3	4	5	6
102.7	87.9	76.7	0.0	0.0	0.0
87.9	102.7	76.7	0.0	0.0	0.0
76.7	76.7	101.2	0.0	0.0	0.0
0.0	0.0	0.0	29.2	0.0	0.0
0.0	0.0	0.0	0.0	29.2	0.0
0.0	0.0	0.0	0.0	0.0	40.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.195	10.688	6.864	6.657	90.0	90.0	141.75
DFT	26.547	6.84	6.84	7.862	90.0	90.0	120.0

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

1	2	3	4	5	6
48.7	44.8	38.5	0.0	0.0	-0.6
44.8	62.3	42.9	0.0	0.0	2.1
38.5	42.9	41.5	0.0	0.0	1.9
0.0	0.0	0.0	4.1	-3.2	0.0
0.0	0.0	0.0	-3.2	8.9	0.0
-0.6	2.1	1.9	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.855	5.165	5.165	7.736	90.0	90.0	120.0
DFT	19.977	5.128	5.128	7.895	90.0	90.0	120.0

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

1	2	3	4	5	6
107.9	67.4	48.7	0.0	0.0	0.0
67.4	107.9	48.7	0.0	0.0	0.0
48.7	48.7	85.1	0.0	0.0	0.0
0.0	0.0	0.0	-16.9	0.0	0.0
0.0	0.0	0.0	0.0	-16.9	0.0
0.0	0.0	0.0	0.0	0.0	20.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.201	7.082	7.082	7.082	90.0	90.0	90.0
DFT	21.963	7.057	7.057	7.057	90.0	90.0	90.0

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

1	2	3	4	5	6
35.7	55.4	55.4	0.0	0.0	0.0
55.4	35.7	55.4	0.0	0.0	0.0
55.4	55.4	35.7	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.949	6.001	6.001	9.721	90.0	90.0	120.0
DFT	18.891	5.995	5.995	9.711	90.0	90.0	120.0

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

1	2	3	4	5	6
115.0	73.6	65.5	0.0	0.0	0.0
73.6	115.0	65.5	0.0	0.0	0.0
65.5	65.5	128.7	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.913	4.205	4.205	17.11	90.0	90.0	90.0
DFT	18.887	4.238	4.238	16.828	90.0	90.0	90.0

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

1	2	3	4	5	6
100.5	81.7	76.2	0.0	0.0	0.0
81.7	100.5	76.2	0.0	0.0	0.0
76.2	76.2	100.9	0.0	0.0	0.0
0.0	0.0	0.0	30.3	0.0	0.0
0.0	0.0	0.0	0.0	30.3	0.0
0.0	0.0	0.0	0.0	0.0	35.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.301	3.175	3.175	4.226	90.0	90.0	90.0
DFT	21.233	3.163	3.163	4.244	90.0	90.0	90.0

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

1	2	3	4	5	6
66.0	48.4	48.5	0.0	0.0	0.0
48.4	66.0	48.5	0.0	0.0	0.0
48.5	48.5	65.5	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	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.957	6.719	6.719	6.719	90.0	90.0	90.0
DFT	18.945	6.718	6.718	6.718	90.0	90.0	90.0

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

1	2	3	4	5	6
67.3	69.0	69.0	0.0	0.0	0.0
69.0	67.3	69.0	0.0	0.0	0.0
69.0	69.0	67.3	0.0	0.0	0.0
0.0	0.0	0.0	45.6	0.0	0.0
0.0	0.0	0.0	0.0	45.6	0.0
0.0	0.0	0.0	0.0	0.0	45.6