gtinv-441 (Si-Au-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
0.8	-0.0393	icsd-648748-10-[Pd4Se]
1.0	0.0	Au

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]	-3.96859	-3.96927
icsd-104506-10-[Ni3Sn]	-3.96666	-3.96775
icsd-58745-10-[Fe6Ge6Mg]	-3.88821	-3.88836
icsd-97006-01-[InMg2]	-3.87767	-3.87796
icsd-648748-01-[Pd4Se]	-3.85696	-3.85834
icsd-69557-01-[CdI2(hP9)]	-3.853	-3.85333
icsd-30446-10-[Fe2B]	-3.84466	-3.84486
icsd-106786-01-[Hg2Pt]	-3.84463	-3.84429
icsd-659829-10-[Al2Li3]	-3.80023	-3.8009
icsd-655706-01-[Cu2Te(HT)]	-3.79503	-3.79496
icsd-635642-10-[Hg5Mn2]	-3.79324	-3.79323
icsd-105521-01-[Al5W]	-3.78847	-3.78798
icsd-167735-01-[Ru2B3]	-3.78375	-3.78307
icsd-185626-01-[Al3Ni2]	-3.78346	-3.78363
icsd-248490-01-[Pt2Si]	-3.77891	-3.77893
icsd-638227-01-[Fluorite-CaF2]	-3.77888	-3.77838
icsd-169457-01-[ZrH2]	-3.77887	-3.77892
icsd-409859-01-[La2Sb]	-3.7747	-3.77483
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.76102	-3.76084
icsd-639879-01-[In5In4]	-3.75812	-3.75817
icsd-150584-01-[Fe13Ge3]	-3.74975	-3.74608
icsd-239-01-[Cu3Se2]	-3.74673	-3.74686
icsd-69199-10-[U3Si]	-3.7371	-3.73689
icsd-610464-01-[PbClF/Cu2Sb]	-3.72515	-3.7243
icsd-107998-01-[MoNi4]	-3.72245	-3.72216
icsd-643301-10-[Au3Cd]	-3.72067	-3.72078
icsd-640726-01-[CuSmP2]	-3.72066	-3.72075
icsd-416747-10-[Al3Zr]	-3.72031	-3.72071
icsd-103995-10-[Ga3Ti2]	-3.70961	-3.7095
icsd-16606-10-[Nb3Te4]	-3.70845	-3.71088
icsd-155842-01-[Co5Fe11]	-3.68845	-3.68957
icsd-609153-10-[AlPt3]	-3.68416	-3.68412
icsd-99787-01-[Fe3Pt]	-3.68416	-3.6845
icsd-181127-01-[Auricupride-AuCu3]	-3.68415	-3.68451
icsd-648572-10-[CuInPt2]	-3.68415	-3.68451
icsd-100654-01-[BiSe]	-3.68105	-3.68062
icsd-649037-10-[Ni3Ti]	-3.67636	-3.67825
icsd-611176-10-[Fe2P]	-3.67493	-3.68137
icsd-420250-10-[LiPd2Tl]	-3.67028	-3.67024
icsd-105191-10-[Al3Ti]	-3.67027	-3.67023
icsd-189695-10-[CuHg2Ti]	-3.66754	-3.66601
icsd-188260-01-[Heusler-AlCu2Mn]	-3.66754	-3.66601
icsd-639037-01-[HgIn]	-3.66176	-3.66178
icsd-659806-01-[GeTe(subcell)]	-3.6617	-3.66185
icsd-52294-01-[GeTe(supercell)]	-3.6617	-3.66185
icsd-618295-01-[MoC1-x]	-3.6616	-3.66052
icsd-635208-01-[CoGa3]	-3.65947	-3.65986
icsd-652553-01-[AlCr2-MoSi2]	-3.65855	-3.65854
icsd-58607-01-[Au2Ti]	-3.65855	-3.65852
icsd-58471-10-[CuZr2]	-3.65854	-3.65852
icsd-73839-01-[Ni3S2]	-3.65735	-3.65819
icsd-181788-01-[NaCl]	-3.65716	-3.65598
icsd-42472-01-[CoO]	-3.65715	-3.65697
icsd-635060-01-[Fersilicite-FeSi]	-3.65715	-3.65597
icsd-55492-01-[BaPt]	-3.65386	-3.65407
icsd-260285-10-[UCl3]	-3.65299	-3.65326
icsd-625334-10-[Laves(2H)-MgZn2]	-3.63871	-3.63905
icsd-611618-01-[TiAs]	-3.6321	-3.6322
icsd-618702-01-[ScTe]	-3.63198	-3.63192
icsd-5258-10-[FeSi2]	-3.62977	-3.62976
icsd-73839-10-[Ni3S2]	-3.62638	-3.62489
icsd-105726-10-[Pd5Ti3]	-3.61784	-3.61813
icsd-161133-01-[Fe2Si(HT)]	-3.6146	-3.61569
icsd-105948-10-[InNi2]	-3.61459	-3.61569
icsd-626692-01-[Nickeline-NiAs]	-3.61271	-3.6125
icsd-168897-01-[LaI]	-3.6126	-3.61248
icsd-639227-10-[Si2U3]	-3.59655	-3.59653
icsd-629380-01-[Al3Os2]	-3.59312	-3.59288
icsd-16504-10-[CrSi2]	-3.59134	-3.59127
icsd-59586-10-[Pd5Th3]	-3.59008	-3.59006
icsd-629406-01-[Cu4Ti3]	-3.58883	-3.58811
icsd-161109-01-[CoSn]	-3.58676	-3.58612
icsd-639227-01-[Si2U3]	-3.56435	-3.56463
icsd-639879-10-[In5In4]	-3.5486	-3.54811
icsd-239-10-[Cu3Se2]	-3.54842	-3.54767
icsd-638227-10-[Fluorite-CaF2]	-3.54465	-3.5448
icsd-248490-10-[Pt2Si]	-3.54464	-3.54482
icsd-169457-10-[ZrH2]	-3.54461	-3.54479
icsd-246555-01-[Co2Nd]	-3.50953	-3.50725
icsd-106786-10-[Hg2Pt]	-3.50852	-3.50844
icsd-16606-01-[Nb3Te4]	-3.50705	-3.5069
icsd-185626-10-[Al3Ni2]	-3.48734	-3.4889
icsd-108707-01-[HgMn]	-3.47907	-3.47892
icsd-59508-01-[AuCu]	-3.47907	-3.47892
icsd-633467-01-[FeSe(tP2)]	-3.47907	-3.47892
icsd-106325-01-[BiIn]	-3.47899	-3.47909
icsd-42428-01-[Fe3Pt]	-3.47898	-3.47877
icsd-102712-01-[CoU]	-3.47169	-3.47012
icsd-650527-01-[CsCl]	-3.46898	-3.46666
icsd-105636-01-[PbU]	-3.46289	-3.4628
icsd-611457-01-[NbAs]	-3.46289	-3.4628
icsd-629406-10-[Cu4Ti3]	-3.4607	-3.46124
icsd-69557-10-[CdI2(hP9)]	-3.4605	-3.46081
icsd-655706-10-[Cu2Te(HT)]	-3.45067	-3.45016
icsd-659856-01-[LiPt]	-3.44759	-3.44768
icsd-644708-01-[WC]	-3.44757	-3.44767
icsd-424636-01-[MnGa4]	-3.44729	-3.4479
icsd-108762-01-[Hg4Pt]	-3.44729	-3.4479
icsd-639148-01-[NiHg4]	-3.44729	-3.4479
icsd-611176-01-[Fe2P]	-3.44394	-3.44216
icsd-409859-10-[La2Sb]	-3.42459	-3.42449
icsd-652553-10-[AlCr2-MoSi2]	-3.42116	-3.42113
icsd-58471-01-[CuZr2]	-3.42106	-3.42095
icsd-58607-10-[Au2Ti]	-3.42103	-3.42101
icsd-610464-10-[PbClF/Cu2Sb]	-3.41905	-3.41896
icsd-59586-01-[Pd5Th3]	-3.4095	-3.40909
icsd-103995-01-[Ga3Ti2]	-3.40715	-3.40708
icsd-629380-10-[Al3Os2]	-3.40413	-3.40398
icsd-105726-01-[Pd5Ti3]	-3.39085	-3.39019
icsd-16504-01-[CrSi2]	-3.38567	-3.38522
icsd-648748-10-[Pd4Se]	-3.38146	-3.38088
icsd-262070-01-[AlLi(hP8)]	-3.38145	-3.38124
icsd-240119-01-[AlLi]	-3.37431	-3.37377
icsd-103775-01-[NaTl]	-3.37431	-3.37407
icsd-635208-10-[CoGa3]	-3.37023	-3.36709
icsd-639148-10-[NiHg4]	-3.35279	-3.35253
icsd-108762-10-[Hg4Pt]	-3.35279	-3.35253
icsd-424636-10-[MnGa4]	-3.35279	-3.35253
icsd-161133-10-[Fe2Si(HT)]	-3.34838	-3.34805
icsd-105948-01-[InNi2]	-3.34838	-3.34805
icsd-635642-01-[Hg5Mn2]	-3.34763	-3.3421
icsd-649037-01-[Ni3Ti]	-3.32952	-3.32996
icsd-659829-01-[Al2Li3]	-3.32659	-3.32548
icsd-42773-10-[IrGe4]	-3.32418	-3.33064
icsd-30446-01-[Fe2B]	-3.31985	-3.31984
icsd-155842-10-[Co5Fe11]	-3.31375	-3.31477
icsd-5258-01-[FeSi2]	-3.30235	-3.30254
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.29922	-3.29903
icsd-107998-10-[MoNi4]	-3.28906	-3.28879
icsd-105191-01-[Al3Ti]	-3.28008	-3.27999
icsd-420250-01-[LiPd2Tl]	-3.28008	-3.27999
icsd-260285-01-[UCl3]	-3.2699	-3.27
icsd-104506-01-[Ni3Sn]	-3.26984	-3.26986
icsd-188260-10-[Heusler-AlCu2Mn]	-3.26474	-3.26477
icsd-189695-01-[CuHg2Ti]	-3.26474	-3.26477
icsd-640726-10-[CuSmP2]	-3.25422	-3.25294
icsd-643301-01-[Au3Cd]	-3.25415	-3.2529
icsd-416747-01-[Al3Zr]	-3.25413	-3.25289
icsd-69199-01-[U3Si]	-3.24028	-3.24045
icsd-609153-01-[AlPt3]	-3.24028	-3.24038
icsd-648572-01-[CuInPt2]	-3.24028	-3.24025
icsd-181127-10-[Auricupride-AuCu3]	-3.24028	-3.24025
icsd-99787-10-[Fe3Pt]	-3.24028	-3.24025
icsd-625334-01-[Laves(2H)-MgZn2]	-3.23458	-3.23428
icsd-167735-10-[Ru2B3]	-3.23135	-3.23082
icsd-105521-10-[Al5W]	-3.19837	-3.19813
icsd-150584-10-[Fe13Ge3]	-3.19654	-3.19453
icsd-97006-10-[InMg2]	-3.17025	-3.17025
icsd-246555-10-[Co2Nd]	-3.07469	-3.07459
icsd-58745-01-[Fe6Ge6Mg]	-2.99191	-2.99393

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.28	8.214	6.661	6.58	119.6	113.61	65.79
DFT	17.103	6.492	6.492	6.492	90.0	90.0	90.0

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

1	2	3	4	5	6
170.8	76.1	77.8	8.1	-2.7	-8.0
76.1	131.1	72.4	-12.9	9.0	-7.6
77.8	72.4	116.7	-0.1	12.4	-8.3
8.1	-12.9	-0.1	35.5	-9.6	3.4
-2.7	9.0	12.4	-9.6	41.5	13.7
-8.0	-7.6	-8.3	3.4	13.7	35.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.976	4.697	4.697	5.331	90.0	90.0	120.0
DFT	16.816	4.547	4.547	5.635	90.0	90.0	120.0

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

1	2	3	4	5	6
158.9	136.9	44.6	0.0	0.0	0.0
136.9	158.9	44.6	0.0	0.0	0.0
44.6	44.6	230.8	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.4	0.0
0.0	0.0	0.0	0.0	0.0	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.513	2.782	3.005	4.19	90.0	90.0	90.0
DFT	17.071	2.826	2.826	4.938	90.0	90.0	120.0

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

1	2	3	4	5	6
222.5	68.4	5.6	0.0	0.0	0.0
68.4	197.2	162.8	0.0	0.0	0.0
5.6	162.8	237.6	0.0	0.0	0.0
0.0	0.0	0.0	74.0	0.0	0.0
0.0	0.0	0.0	0.0	-11.6	0.0
0.0	0.0	0.0	0.0	0.0	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.706	7.602	7.602	2.718	90.0	90.0	90.0
DFT	16.163	6.387	6.387	3.962	90.0	90.0	90.0

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

1	2	3	4	5	6
112.2	56.9	75.8	0.0	0.0	-4.0
56.9	112.2	75.8	0.0	0.0	4.0
75.8	75.8	195.1	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
-4.0	4.0	0.0	0.0	0.0	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.384	4.154	4.154	8.061	90.0	90.0	90.0
DFT	17.307	4.13	4.13	8.117	90.0	90.0	90.0

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

1	2	3	4	5	6
128.9	151.3	134.7	0.0	0.0	0.0
151.3	128.9	134.7	0.0	0.0	0.0
134.7	134.7	172.4	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
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.312	3.259	3.259	3.259	90.0	90.0	90.0
DFT	17.222	3.254	3.254	3.254	90.0	90.0	90.0

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

1	2	3	4	5	6
118.6	120.5	120.5	0.0	0.0	0.0
120.5	118.6	120.5	0.0	0.0	0.0
120.5	120.5	118.6	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.321	4.027	4.027	4.027	90.0	90.0	90.0
DFT	16.274	4.023	4.023	4.023	90.0	90.0	90.0

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

1	2	3	4	5	6
90.9	95.7	95.7	0.0	0.0	0.0
95.7	90.9	95.7	0.0	0.0	0.0
95.7	95.7	90.9	0.0	0.0	0.0
0.0	0.0	0.0	-2.6	0.0	0.0
0.0	0.0	0.0	0.0	-2.6	0.0
0.0	0.0	0.0	0.0	0.0	-2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.402	3.603	3.603	8.044	90.0	90.0	90.0
DFT	17.452	3.571	3.571	8.213	90.0	90.0	90.0

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

1	2	3	4	5	6
173.6	143.1	70.6	-45761.9	0.0	0.0
143.1	173.6	70.6	-45761.9	0.0	0.0
70.6	70.6	99.7	-29210.8	0.0	0.0
-45761.9	-45761.9	-29210.8	-27.3	0.0	0.0
0.0	0.0	0.0	0.0	43.6	0.0
0.0	0.0	0.0	0.0	0.0	58.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.563	4.139	4.139	16.402	90.0	90.0	90.0
DFT	17.433	4.167	4.167	16.062	90.0	90.0	90.0

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

1	2	3	4	5	6
120.6	121.2	114.1	0.0	0.0	0.0
121.2	120.6	114.1	0.0	0.0	0.0
114.1	114.1	128.0	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	-3.0	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.103	5.251	5.251	5.251	90.0	90.0	90.0
DFT	17.961	5.238	5.238	5.238	90.0	90.0	90.0

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

1	2	3	4	5	6
188.0	68.4	68.4	0.0	0.0	0.0
68.4	188.0	68.4	0.0	0.0	0.0
68.4	68.4	188.0	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.842	10.095	6.924	2.788	113.75	90.0	90.0
DFT	17.473	7.894	7.894	2.804	90.0	90.0	90.0

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

1	2	3	4	5	6
117.8	88.4	67.2	11.6	0.0	0.0
88.4	130.8	85.0	8.9	0.0	0.0
67.2	85.0	154.7	-22.0	0.0	0.0
11.6	8.9	-22.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	22.0	16.5
0.0	0.0	0.0	0.0	16.5	48.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.957	7.266	7.266	5.138	90.0	90.0	90.0
DFT	16.88	7.261	7.249	5.131	90.0	90.0	90.0

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

1	2	3	4	5	6
144.3	99.5	54.2	0.0	0.0	0.0
99.5	144.3	54.2	0.0	0.0	0.0
54.2	54.2	189.6	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
0.0	0.0	0.0	0.0	0.0	67.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.563	3.525	15.126	6.287	94.67	90.0	90.0
DFT	18.003	3.784	13.571	6.31	90.0	90.0	90.0

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

1	2	3	4	5	6
102.8	100.3	86.2	5.8	0.0	0.0
100.3	123.5	82.1	13.3	0.0	0.0
86.2	82.1	129.1	12.8	0.0	0.0
5.8	13.3	12.8	10.5	0.0	0.0
0.0	0.0	0.0	0.0	19.3	7.7
0.0	0.0	0.0	0.0	7.7	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.059	4.148	4.148	6.297	90.0	90.0	90.0
DFT	18.052	4.184	4.184	6.188	90.0	90.0	90.0

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

1	2	3	4	5	6
96.3	84.4	101.2	0.0	0.0	0.0
84.4	96.3	101.2	0.0	0.0	0.0
101.2	101.2	171.0	0.0	0.0	0.0
0.0	0.0	0.0	135046.4	0.0	0.0
0.0	0.0	0.0	0.0	135046.4	0.0
0.0	0.0	0.0	0.0	0.0	-3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.363	8.295	6.66	2.871	90.0	90.0	112.16
DFT	17.506	5.617	5.617	5.125	90.0	90.0	120.0

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

1	2	3	4	5	6
157.7	107.9	114.0	0.0	0.0	24.9
107.9	104.4	109.6	0.0	0.0	3.2
114.0	109.6	202.9	0.0	0.0	7.4
0.0	0.0	0.0	21.8	4.6	0.0
0.0	0.0	0.0	4.6	28.2	0.0
24.9	3.2	7.4	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.432	7.864	7.864	5.805	90.0	90.0	120.0
DFT	19.227	7.756	7.756	5.906	90.0	90.0	120.0

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

1	2	3	4	5	6
125.0	124.0	113.2	0.0	0.0	0.0
124.0	125.0	113.2	0.0	0.0	0.0
113.2	113.2	175.5	0.0	0.0	0.0
0.0	0.0	0.0	40.0	0.0	0.0
0.0	0.0	0.0	0.0	40.0	0.0
0.0	0.0	0.0	0.0	0.0	0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.428	3.37	10.735	8.758	81.9	90.0	90.0
DFT	16.879	3.213	12.799	7.387	90.0	90.0	90.0

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

1	2	3	4	5	6
66.6	72.2	76.9	-1.5	0.0	0.0
72.2	141.2	97.1	7.3	0.0	0.0
76.9	97.1	131.4	-6.3	0.0	0.0
-1.5	7.3	-6.3	14.0	0.0	0.0
0.0	0.0	0.0	0.0	37.8	6.5
0.0	0.0	0.0	0.0	6.5	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.058	7.092	7.996	3.184	90.0	90.0	90.0
DFT	17.354	7.514	7.514	3.074	90.0	90.0	90.0

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

1	2	3	4	5	6
157.9	111.4	110.4	0.0	0.0	0.0
111.4	159.3	124.2	0.0	0.0	0.0
110.4	124.2	126.2	0.0	0.0	0.0
0.0	0.0	0.0	32.4	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	32.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.594	4.381	4.856	11.926	85.6	99.79	116.81
DFT	18.457	4.809	4.809	11.058	90.0	90.0	120.0

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

1	2	3	4	5	6
117.2	114.3	68.4	0.0	-5.7	-0.5
114.3	146.5	70.2	0.0	-5.9	0.0
68.4	70.2	72.3	0.0	-15.8	0.0
0.0	0.0	0.0	7.1	0.0	-0.5
-5.7	-5.9	-15.8	0.0	11.2	0.0
-0.5	0.0	0.0	-0.5	0.0	24.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.111	5.533	5.527	8.527	90.0	90.0	141.31
DFT	17.249	4.886	4.886	7.509	90.0	90.0	120.0

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

1	2	3	4	5	6
162.2	110.0	93.6	0.0	0.0	13.1
110.0	155.1	105.4	0.0	0.0	-11.2
93.6	105.4	142.4	0.0	0.0	6.6
0.0	0.0	0.0	16.2	12.7	0.0
0.0	0.0	0.0	12.7	-2.9	0.0
13.1	-11.2	6.6	0.0	0.0	29.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.636	6.559	6.559	6.559	90.0	90.0	90.0
DFT	17.517	6.544	6.544	6.544	90.0	90.0	90.0

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

1	2	3	4	5	6
138.5	135.6	135.6	0.0	0.0	0.0
135.6	138.5	135.6	0.0	0.0	0.0
135.6	135.6	138.5	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.695	4.965	4.965	8.127	90.0	90.0	145.95
DFT	17.49	4.478	4.478	6.043	90.0	90.0	120.0

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

1	2	3	4	5	6
158.1	123.7	97.0	0.0	0.0	1.2
123.7	137.9	94.5	0.0	0.0	-8.0
97.0	94.5	111.4	0.0	0.0	-0.8
0.0	0.0	0.0	8.3	1.0	0.0
0.0	0.0	0.0	1.0	5.4	0.0
1.2	-8.0	-0.8	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.498	4.121	4.121	4.121	90.0	90.0	90.0
DFT	17.418	4.115	4.115	4.115	90.0	90.0	90.0

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

1	2	3	4	5	6
123.3	120.5	120.5	0.0	0.0	0.0
120.5	123.3	120.5	0.0	0.0	0.0
120.5	120.5	123.3	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.475	3.284	3.284	7.486	90.0	90.0	120.0
DFT	17.15	3.206	3.206	7.705	90.0	90.0	120.0

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

1	2	3	4	5	6
93.8	50.3	131.6	0.0	0.0	0.0
50.3	93.8	131.6	0.0	0.0	0.0
131.6	131.6	271.7	0.0	0.0	0.0
0.0	0.0	0.0	48.1	0.0	0.0
0.0	0.0	0.0	0.0	48.1	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.337	4.192	4.192	7.437	90.0	90.0	90.0
DFT	16.385	3.947	3.947	8.414	90.0	90.0	90.0

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

1	2	3	4	5	6
128.5	107.9	102.1	0.0	0.0	0.0
107.9	128.5	102.1	0.0	0.0	0.0
102.1	102.1	168.8	0.0	0.0	0.0
0.0	0.0	0.0	-7.6	0.0	0.0
0.0	0.0	0.0	0.0	-7.5	0.0
0.0	0.0	0.0	0.0	0.0	-1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.662	6.385	6.385	4.578	90.0	90.0	90.0
DFT	18.556	6.377	6.377	4.563	90.0	90.0	90.0

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

1	2	3	4	5	6
62509.6	-62315.3	48.7	26587.5	0.0	0.0
-62315.3	62509.6	48.6	20563.1	0.0	0.0
48.7	48.6	154.6	61055.1	0.0	0.0
26587.5	20563.1	61055.1	-5.8	0.0	0.0
0.0	0.0	0.0	0.0	-11.2	0.0
0.0	0.0	0.0	0.0	0.0	31.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.476	6.238	5.387	8.933	119.65	89.66	107.16
DFT	20.709	5.486	5.486	9.536	90.0	90.0	120.0

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

1	2	3	4	5	6
123.1	87.0	89.2	-4.5	6.6	11.8
87.0	140.1	97.4	0.6	5.3	17.9
89.2	97.4	125.7	-8.9	1.1	6.2
-4.5	0.6	-8.9	15.7	2.3	3.7
6.6	5.3	1.1	2.3	15.4	-3.2
11.8	17.9	6.2	3.7	-3.2	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.587	6.109	4.422	5.891	90.0	90.0	96.0
DFT	17.098	4.76	4.76	7.842	90.0	90.0	120.0

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

1	2	3	4	5	6
130.2	86.2	96.4	0.0	0.0	-14.1
86.2	83.2	79.9	0.0	0.0	-7.6
96.4	79.9	112.0	0.0	0.0	-5.0
0.0	0.0	0.0	17.5	9.1	0.0
0.0	0.0	0.0	9.1	8.0	0.0
-14.1	-7.6	-5.0	0.0	0.0	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.461	6.537	6.537	6.537	90.0	90.0	90.0
DFT	17.285	6.515	6.515	6.515	90.0	90.0	90.0

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

1	2	3	4	5	6
56.9	117.2	117.2	0.0	93540.4	-40395.2
117.2	56.9	117.2	0.0	-38328.3	-40396.2
117.2	117.2	56.9	0.0	75455.2	121233.7
0.0	0.0	0.0	69542.8	0.0	-24621.0
93540.4	-38328.3	75455.2	0.0	-22432.4	24621.2
-40395.2	-40396.2	121233.7	-24621.0	24621.2	-29527.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.972	7.187	7.187	6.07	90.0	90.0	120.0
DFT	16.27	5.632	5.632	9.475	90.0	90.0	120.0

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

1	2	3	4	5	6
117.8	87.6	113.0	0.0	0.0	0.0
87.6	117.8	113.0	0.0	0.0	0.0
113.0	113.0	146.1	0.0	0.0	0.0
0.0	0.0	0.0	44.6	0.0	0.0
0.0	0.0	0.0	0.0	44.6	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.083	4.626	4.626	13.824	90.0	90.0	112.52
DFT	16.244	4.233	4.233	14.504	90.0	90.0	90.0

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

1	2	3	4	5	6
158.1	72.2	72.9	0.0	0.0	6.0
72.2	178.6	50.0	0.0	0.0	18.6
72.9	50.0	152.6	0.0	0.0	-27.6
0.0	0.0	0.0	39.4	-16.4	0.0
0.0	0.0	0.0	-16.4	53.0	0.0
6.0	18.6	-27.6	0.0	0.0	60.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.469	2.776	3.548	3.548	90.0	90.0	90.0
DFT	17.061	3.028	3.028	3.721	90.0	90.0	90.0

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

1	2	3	4	5	6
175.3	114.1	114.1	0.0	0.0	0.0
114.1	152.0	137.2	0.0	0.0	0.0
114.1	137.2	152.0	0.0	0.0	0.0
0.0	0.0	0.0	-6.8	0.0	0.0
0.0	0.0	0.0	0.0	-11.2	0.0
0.0	0.0	0.0	0.0	0.0	-11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.315	6.391	6.391	6.391	90.0	90.0	90.0
DFT	16.353	6.396	6.396	6.396	90.0	90.0	90.0

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

1	2	3	4	5	6
49.7	91.7	91.7	0.0	0.0	0.0
91.7	49.7	91.7	0.0	0.0	0.0
91.7	91.7	49.7	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
0.0	0.0	0.0	0.0	0.0	2.8