gtinv-411 (Si-Ga-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	Ga

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]	-3.87829	-3.87646
icsd-97006-01-[InMg2]	-3.84739	-3.84802
icsd-42773-01-[IrGe4]	-3.78984	-3.78837
icsd-107998-01-[MoNi4]	-3.77453	-3.77827
icsd-648748-01-[Pd4Se]	-3.73938	-3.73943
icsd-105521-01-[Al5W]	-3.73798	-3.73797
icsd-150584-01-[Fe13Ge3]	-3.72477	-3.7209
icsd-167735-01-[Ru2B3]	-3.72423	-3.72501
icsd-643301-10-[Au3Cd]	-3.69787	-3.69766
icsd-640726-01-[CuSmP2]	-3.69776	-3.69764
icsd-416747-10-[Al3Zr]	-3.69771	-3.69764
icsd-69199-10-[U3Si]	-3.66133	-3.67644
icsd-655706-01-[Cu2Te(HT)]	-3.62816	-3.62888
icsd-104506-10-[Ni3Sn]	-3.62226	-3.62343
icsd-260285-10-[UCl3]	-3.62208	-3.62343
icsd-649037-10-[Ni3Ti]	-3.60967	-3.6092
icsd-105191-10-[Al3Ti]	-3.60762	-3.6074
icsd-420250-10-[LiPd2Tl]	-3.60762	-3.6074
icsd-609153-10-[AlPt3]	-3.59972	-3.60076
icsd-99787-01-[Fe3Pt]	-3.59878	-3.59849
icsd-648572-10-[CuInPt2]	-3.59872	-3.59841
icsd-181127-01-[Auricupride-AuCu3]	-3.59872	-3.59841
icsd-189695-10-[CuHg2Ti]	-3.59839	-3.59967
icsd-188260-01-[Heusler-AlCu2Mn]	-3.59839	-3.59967
icsd-610464-01-[PbClF/Cu2Sb]	-3.58576	-3.58674
icsd-106786-01-[Hg2Pt]	-3.58019	-3.58017
icsd-5258-10-[FeSi2]	-3.57706	-3.5775
icsd-409859-01-[La2Sb]	-3.57678	-3.57644
icsd-635642-10-[Hg5Mn2]	-3.56369	-3.55846
icsd-239-01-[Cu3Se2]	-3.56337	-3.56416
icsd-625334-10-[Laves(2H)-MgZn2]	-3.55536	-3.55483
icsd-155842-01-[Co5Fe11]	-3.53807	-3.54079
icsd-246555-01-[Co2Nd]	-3.53715	-3.53785
icsd-659829-10-[Al2Li3]	-3.53121	-3.53086
icsd-611176-10-[Fe2P]	-3.5261	-3.53052
icsd-58471-10-[CuZr2]	-3.52603	-3.52657
icsd-652553-01-[AlCr2-MoSi2]	-3.52603	-3.52659
icsd-58607-01-[Au2Ti]	-3.52602	-3.52653
icsd-30446-10-[Fe2B]	-3.52262	-3.5242
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.51798	-3.51789
icsd-185626-01-[Al3Ni2]	-3.51297	-3.51368
icsd-69557-01-[CdI2(hP9)]	-3.50186	-3.50275
icsd-59586-10-[Pd5Th3]	-3.4948	-3.49365
icsd-16504-10-[CrSi2]	-3.48478	-3.48535
icsd-73839-01-[Ni3S2]	-3.46203	-3.45961
icsd-105726-10-[Pd5Ti3]	-3.46114	-3.46221
icsd-105948-10-[InNi2]	-3.45006	-3.44944
icsd-161133-01-[Fe2Si(HT)]	-3.45006	-3.44944
icsd-103995-10-[Ga3Ti2]	-3.44689	-3.44807
icsd-635208-01-[CoGa3]	-3.43694	-3.43776
icsd-629380-01-[Al3Os2]	-3.41821	-3.41964
icsd-424636-01-[MnGa4]	-3.40912	-3.4089
icsd-639148-01-[NiHg4]	-3.40912	-3.4089
icsd-108762-01-[Hg4Pt]	-3.40912	-3.4089
icsd-629406-01-[Cu4Ti3]	-3.38542	-3.38551
icsd-169457-01-[ZrH2]	-3.37033	-3.36998
icsd-248490-01-[Pt2Si]	-3.37026	-3.37012
icsd-638227-01-[Fluorite-CaF2]	-3.37026	-3.36998
icsd-16606-10-[Nb3Te4]	-3.3683	-3.37171
icsd-639879-01-[In5In4]	-3.35903	-3.35891
icsd-102712-01-[CoU]	-3.33245	-3.33355
icsd-639227-01-[Si2U3]	-3.31243	-3.31344
icsd-639879-10-[In5In4]	-3.27486	-3.27362
icsd-635060-01-[Fersilicite-FeSi]	-3.27469	-3.27393
icsd-42472-01-[CoO]	-3.27059	-3.27082
icsd-181788-01-[NaCl]	-3.27057	-3.27061
icsd-618295-01-[MoC1-x]	-3.26391	-3.26385
icsd-106325-01-[BiIn]	-3.2624	-3.26172
icsd-42428-01-[Fe3Pt]	-3.26236	-3.26084
icsd-633467-01-[FeSe(tP2)]	-3.26236	-3.26137
icsd-59508-01-[AuCu]	-3.26236	-3.26138
icsd-108707-01-[HgMn]	-3.26234	-3.26138
icsd-100654-01-[BiSe]	-3.25984	-3.25957
icsd-644708-01-[WC]	-3.25106	-3.25164
icsd-659856-01-[LiPt]	-3.25104	-3.25162
icsd-52294-01-[GeTe(supercell)]	-3.24858	-3.24865
icsd-659806-01-[GeTe(subcell)]	-3.24858	-3.24865
icsd-639037-01-[HgIn]	-3.24858	-3.24865
icsd-611618-01-[TiAs]	-3.24661	-3.24724
icsd-618702-01-[ScTe]	-3.24656	-3.24724
icsd-168897-01-[LaI]	-3.24525	-3.24345
icsd-626692-01-[Nickeline-NiAs]	-3.24525	-3.24345
icsd-103775-01-[NaTl]	-3.24445	-3.24417
icsd-240119-01-[AlLi]	-3.24445	-3.24446
icsd-55492-01-[BaPt]	-3.24434	-3.24431
icsd-105636-01-[PbU]	-3.24193	-3.24225
icsd-611457-01-[NbAs]	-3.24193	-3.24225
icsd-650527-01-[CsCl]	-3.21587	-3.21456
icsd-161109-01-[CoSn]	-3.21461	-3.21256
icsd-185626-10-[Al3Ni2]	-3.21402	-3.2141
icsd-659829-01-[Al2Li3]	-3.20293	-3.20356
icsd-629406-10-[Cu4Ti3]	-3.18941	-3.19106
icsd-16606-01-[Nb3Te4]	-3.17361	-3.17731
icsd-639227-10-[Si2U3]	-3.15398	-3.15399
icsd-262070-01-[AlLi(hP8)]	-3.14319	-3.14416
icsd-239-10-[Cu3Se2]	-3.14017	-3.14118
icsd-103995-01-[Ga3Ti2]	-3.13628	-3.13506
icsd-73839-10-[Ni3S2]	-3.12815	-3.12724
icsd-638227-10-[Fluorite-CaF2]	-3.124	-3.12434
icsd-248490-10-[Pt2Si]	-3.124	-3.12435
icsd-169457-10-[ZrH2]	-3.12399	-3.12424
icsd-629380-10-[Al3Os2]	-3.12149	-3.12095
icsd-105726-01-[Pd5Ti3]	-3.09076	-3.09083
icsd-30446-01-[Fe2B]	-3.08582	-3.08503
icsd-59586-01-[Pd5Th3]	-3.08426	-3.08426
icsd-409859-10-[La2Sb]	-3.07216	-3.07208
icsd-611176-01-[Fe2P]	-3.06749	-3.06962
icsd-610464-10-[PbClF/Cu2Sb]	-3.06128	-3.06052
icsd-106786-10-[Hg2Pt]	-3.04587	-3.04565
icsd-161133-10-[Fe2Si(HT)]	-3.04493	-3.0447
icsd-105948-01-[InNi2]	-3.04493	-3.0447
icsd-5258-01-[FeSi2]	-3.0411	-3.04142
icsd-58471-01-[CuZr2]	-3.04008	-3.04001
icsd-652553-10-[AlCr2-MoSi2]	-3.04003	-3.04002
icsd-58607-10-[Au2Ti]	-3.03991	-3.03997
icsd-655706-10-[Cu2Te(HT)]	-3.03968	-3.03972
icsd-69557-10-[CdI2(hP9)]	-3.03842	-3.03798
icsd-16504-01-[CrSi2]	-3.02274	-3.0223
icsd-155842-10-[Co5Fe11]	-3.01031	-3.00622
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.00412	-3.00392
icsd-635642-01-[Hg5Mn2]	-2.96952	-2.96817
icsd-640726-10-[CuSmP2]	-2.92676	-2.92842
icsd-643301-01-[Au3Cd]	-2.92673	-2.92836
icsd-416747-01-[Al3Zr]	-2.92673	-2.92841
icsd-420250-01-[LiPd2Tl]	-2.925	-2.92489
icsd-105191-01-[Al3Ti]	-2.92497	-2.92489
icsd-69199-01-[U3Si]	-2.9221	-2.92208
icsd-609153-01-[AlPt3]	-2.9221	-2.92171
icsd-181127-10-[Auricupride-AuCu3]	-2.9221	-2.92269
icsd-99787-10-[Fe3Pt]	-2.9221	-2.92269
icsd-648572-01-[CuInPt2]	-2.9221	-2.92269
icsd-260285-01-[UCl3]	-2.91944	-2.91909
icsd-104506-01-[Ni3Sn]	-2.91943	-2.91926
icsd-649037-01-[Ni3Ti]	-2.91893	-2.92175
icsd-189695-01-[CuHg2Ti]	-2.9118	-2.91219
icsd-188260-10-[Heusler-AlCu2Mn]	-2.9118	-2.91219
icsd-635208-10-[CoGa3]	-2.90254	-2.90287
icsd-625334-01-[Laves(2H)-MgZn2]	-2.8949	-2.89546
icsd-648748-10-[Pd4Se]	-2.89174	-2.89214
icsd-42773-10-[IrGe4]	-2.89173	-2.89563
icsd-167735-10-[Ru2B3]	-2.8714	-2.86971
icsd-107998-10-[MoNi4]	-2.86852	-2.86859
icsd-150584-10-[Fe13Ge3]	-2.83163	-2.83634
icsd-246555-10-[Co2Nd]	-2.82784	-2.82968
icsd-105521-10-[Al5W]	-2.8162	-2.81681
icsd-639148-10-[NiHg4]	-2.75408	-2.75398
icsd-108762-10-[Hg4Pt]	-2.75408	-2.75398
icsd-424636-10-[MnGa4]	-2.75408	-2.75398
icsd-58745-01-[Fe6Ge6Mg]	-2.61108	-2.61325

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.779	6.577	6.577	6.577	90.0	90.0	90.0
DFT	17.654	6.561	6.561	6.561	90.0	90.0	90.0

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

1	2	3	4	5	6
62.7	51.7	51.7	0.0	0.0	0.0
51.7	62.7	51.7	0.0	0.0	0.0
51.7	51.7	62.7	0.0	0.0	0.0
0.0	0.0	0.0	-63808.3	31907.9	0.0
0.0	0.0	0.0	31907.9	-63808.3	-63815.2
0.0	0.0	0.0	0.0	-63815.2	-63808.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.9	5.767	5.767	5.209	90.0	90.0	144.17
DFT	16.416	4.617	4.617	5.336	90.0	90.0	120.0

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

1	2	3	4	5	6
139.1	67.1	15.1	0.0	0.0	25.2
67.1	131.0	16.8	0.0	0.0	-28.1
15.1	16.8	163.6	0.0	0.0	0.6
0.0	0.0	0.0	21.0	0.8	0.0
0.0	0.0	0.0	0.8	19.0	0.0
25.2	-28.1	0.6	0.0	0.0	51.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.179	2.61	3.691	5.337	90.0	90.0	135.0
DFT	16.706	2.808	2.808	4.893	90.0	90.0	120.0

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

1	2	3	4	5	6
144.7	22.7	10.6	0.0	0.0	0.0
22.7	144.7	10.6	0.0	0.0	0.0
10.6	10.6	165.1	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	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.057	7.123	7.123	3.165	90.0	90.0	90.0
DFT	15.919	7.003	7.003	3.246	90.0	90.0	90.0

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

1	2	3	4	5	6
97.6	59.5	62.7	0.0	0.0	-5.0
59.5	97.6	62.7	0.0	0.0	5.0
62.7	62.7	86.6	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	25.3	0.0
-5.0	5.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.98	3.985	3.985	9.058	90.0	90.0	90.0
DFT	18.02	3.924	3.924	9.362	90.0	90.0	90.0

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

1	2	3	4	5	6
65.4	64.8	61.1	0.0	0.0	0.0
64.8	65.4	61.1	0.0	0.0	0.0
61.1	61.1	72.0	0.0	0.0	0.0
0.0	0.0	0.0	6.5	0.0	0.0
0.0	0.0	0.0	0.0	6.5	0.0
0.0	0.0	0.0	0.0	0.0	21.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.278	3.257	3.257	3.257	90.0	90.0	90.0
DFT	17.101	3.246	3.246	3.246	90.0	90.0	90.0

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

1	2	3	4	5	6
32.8	68.0	68.0	0.0	0.0	0.0
68.0	32.8	68.0	0.0	0.0	0.0
68.0	68.0	32.8	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.805	3.984	3.984	3.984	90.0	90.0	90.0
DFT	15.743	3.978	3.978	3.978	90.0	90.0	90.0

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

1	2	3	4	5	6
65.9	86.0	86.0	0.0	0.0	0.0
86.0	65.9	86.0	0.0	0.0	0.0
86.0	86.0	65.9	0.0	0.0	0.0
0.0	0.0	0.0	12.4	0.0	0.0
0.0	0.0	0.0	0.0	12.4	0.0
0.0	0.0	0.0	0.0	0.0	12.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.373	3.781	3.781	7.29	90.0	90.0	90.0
DFT	17.446	3.783	3.783	7.314	90.0	90.0	90.0

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

1	2	3	4	5	6
63.2	41.2	38.9	0.0	0.0	0.0
41.2	63.2	38.9	0.0	0.0	0.0
38.9	38.9	87.2	0.0	0.0	0.0
0.0	0.0	0.0	156234.0	0.0	0.0
0.0	0.0	0.0	0.0	156234.0	0.0
0.0	0.0	0.0	0.0	0.0	21.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.249	4.002	4.002	18.231	90.0	90.0	90.0
DFT	18.206	3.92	3.92	18.96	90.0	90.0	90.0

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

1	2	3	4	5	6
59.5	45.3	45.3	0.0	0.0	0.0
45.3	59.5	45.3	0.0	0.0	0.0
45.3	45.3	52.7	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	21.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.174	6.558	4.487	4.941	90.0	90.0	90.0
DFT	17.882	5.23	5.23	5.23	90.0	90.0	90.0

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

1	2	3	4	5	6
63.5	43.7	53.9	0.0	0.0	0.0
43.7	85.5	72.6	0.0	0.0	0.0
53.9	72.6	151.6	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
0.0	0.0	0.0	0.0	0.0	43.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.833	5.516	11.104	2.748	90.0	90.0	90.0
DFT	17.251	7.686	7.686	2.92	90.0	90.0	90.0

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

1	2	3	4	5	6
115.5	66.1	62.5	0.0	0.0	0.0
66.1	96.2	61.5	0.0	0.0	0.0
62.5	61.5	101.0	0.0	0.0	0.0
0.0	0.0	0.0	-14.9	0.0	0.0
0.0	0.0	0.0	0.0	23.6	0.0
0.0	0.0	0.0	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.552	7.168	7.539	4.9	90.0	90.0	90.0
DFT	15.683	5.611	9.654	4.633	90.0	90.0	90.0

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

1	2	3	4	5	6
138.9	-49376.8	-49401.9	0.0	0.0	-0.6
-49376.8	73546.3	112364.9	0.0	0.0	-81850.9
-49401.9	112364.9	151322.6	0.0	0.0	-81844.7
0.0	0.0	0.0	18.5	-18.4	0.0
0.0	0.0	0.0	-18.4	18.5	0.0
-0.6	-81850.9	-81844.7	0.0	0.0	-327336.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.53	2.69	10.998	11.275	90.0	90.0	90.0
DFT	18.025	2.785	10.833	10.753	90.0	90.0	90.0

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

1	2	3	4	5	6
117.8	30.2	38.4	0.0	0.0	0.0
30.2	62.5	53.8	0.0	0.0	0.0
38.4	53.8	74.4	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	3.6	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.314	3.84	3.84	7.452	90.0	90.0	90.0
DFT	18.369	3.909	3.909	7.212	90.0	90.0	90.0

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

1	2	3	4	5	6
93.8	64.7	63.1	0.0	0.0	0.0
64.7	93.8	63.1	0.0	0.0	0.0
63.1	63.1	100.8	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.071	6.156	9.807	6.27	124.73	100.43	80.62
DFT	17.975	5.838	10.142	4.857	90.0	90.0	90.0

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

1	2	3	4	5	6
70.6	53.0	47.4	4.0	-4.3	1.2
53.0	61.0	55.9	4.1	-2.1	0.2
47.4	55.9	82.6	2.1	2.2	-3.7
4.0	4.1	2.1	3.6	-1.9	-0.3
-4.3	-2.1	2.2	-1.9	9.0	0.1
1.2	0.2	-3.7	-0.3	0.1	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.342	5.653	5.347	9.711	90.0	90.0	90.0
DFT	17.959	5.863	5.863	9.653	90.0	90.0	120.0

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

1	2	3	4	5	6
100.7	34.8	69.0	0.0	0.0	0.0
34.8	128.7	34.2	0.0	0.0	0.0
69.0	34.2	102.4	0.0	0.0	0.0
0.0	0.0	0.0	14.9	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	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.989	2.627	15.645	7.9	94.16	90.0	90.0
DFT	17.071	2.744	15.29	7.324	90.0	90.0	90.0

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

1	2	3	4	5	6
149.8	36.3	36.3	-7.9	0.0	0.0
36.3	87.4	71.1	3.9	0.0	0.0
36.3	71.1	90.3	-0.3	0.0	0.0
-7.9	3.9	-0.3	14.8	0.0	0.0
0.0	0.0	0.0	0.0	4.7	2.9
0.0	0.0	0.0	0.0	2.9	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.265	6.982	6.982	3.747	90.0	90.0	90.0
DFT	18.186	6.955	6.955	3.76	90.0	90.0	90.0

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

1	2	3	4	5	6
53.9	58.5	62.7	0.0	0.0	-0.7
58.5	53.9	62.7	0.0	0.0	0.7
62.7	62.7	85.5	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
-0.7	0.7	0.0	0.0	0.0	-1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.819	5.481	5.481	7.757	90.0	90.0	120.0
DFT	16.657	5.421	5.421	7.853	90.0	90.0	120.0

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

1	2	3	4	5	6
79.8	57.2	69.8	0.0	0.0	0.0
57.2	79.8	69.8	0.0	0.0	0.0
69.8	69.8	111.2	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	12.6	0.0
0.0	0.0	0.0	0.0	0.0	11.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.746	5.02	5.02	7.318	90.0	90.0	120.0
DFT	17.712	4.99	4.99	7.393	90.0	90.0	120.0

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

1	2	3	4	5	6
76.0	65.9	57.7	0.0	0.0	0.0
65.9	76.0	57.7	0.0	0.0	0.0
57.7	57.7	91.9	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
0.0	0.0	0.0	0.0	1.0	0.0
0.0	0.0	0.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.002	6.604	6.604	6.604	90.0	90.0	90.0
DFT	18.14	6.621	6.621	6.621	90.0	90.0	90.0

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

1	2	3	4	5	6
52.0	66.7	66.7	0.0	0.0	0.0
66.7	52.0	66.7	0.0	0.0	0.0
66.7	66.7	52.0	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 (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.806	4.668	4.668	5.661	90.0	90.0	120.0
DFT	17.782	4.675	4.675	5.636	90.0	90.0	120.0

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

1	2	3	4	5	6
72.2	67.3	48.2	0.0	0.0	0.0
67.3	72.2	48.2	0.0	0.0	0.0
48.2	48.2	78.1	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	2.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.088	4.167	4.167	4.167	90.0	90.0	90.0
DFT	17.921	4.154	4.154	4.154	90.0	90.0	90.0

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

1	2	3	4	5	6
46.8	55.0	55.0	0.0	0.0	0.0
55.0	46.8	55.0	0.0	0.0	0.0
55.0	55.0	46.8	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	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.567	3.769	2.696	9.895	90.0	90.0	135.66
DFT	16.847	2.817	2.817	9.806	90.0	90.0	120.0

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

1	2	3	4	5	6
119.2	69.7	51.4	0.0	0.0	11.0
69.7	120.2	50.5	0.0	0.0	12.5
51.4	50.5	129.5	0.0	0.0	-20.3
0.0	0.0	0.0	19.3	7.6	0.0
0.0	0.0	0.0	7.6	19.0	0.0
11.0	12.5	-20.3	0.0	0.0	58.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.888	3.763	3.763	8.975	90.0	90.0	90.0
DFT	15.956	3.738	3.738	9.134	90.0	90.0	90.0

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

1	2	3	4	5	6
119.1	-2645.2	68.7	0.0	0.0	-2.6
-2645.2	-5398.4	201962.8	0.0	0.0	144090.6
68.7	201962.8	98.4	0.0	0.0	0.0
0.0	0.0	0.0	-4.0	0.0	0.0
0.0	0.0	0.0	0.0	-4.0	0.0
-2.6	144090.6	0.0	0.0	0.0	52.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.064	6.878	6.878	3.819	90.0	90.0	90.0
DFT	18.152	6.915	6.915	3.796	90.0	90.0	90.0

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

1	2	3	4	5	6
51.2	84.9	56.0	0.0	0.0	0.0
84.9	51.2	56.0	0.0	0.0	0.0
56.0	56.0	70.4	0.0	0.0	0.0
0.0	0.0	0.0	-190663.0	0.0	0.0
0.0	0.0	0.0	0.0	-190663.0	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.482	7.167	7.167	5.255	90.0	90.0	120.0
DFT	18.787	5.683	5.683	8.061	90.0	90.0	120.0

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

1	2	3	4	5	6
80.4	68.4	57.4	0.0	0.0	0.0
68.4	80.4	57.4	0.0	0.0	0.0
57.4	57.4	96.9	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	9.2	0.0
0.0	0.0	0.0	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.75	5.979	3.641	8.665	90.0	115.85	107.73
DFT	16.293	4.841	4.841	7.224	90.0	90.0	120.0

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

1	2	3	4	5	6
94.7	38.7	36.4	-0.8	0.1	-13.1
38.7	87.6	31.6	0.7	-0.4	15.7
36.4	31.6	144.2	0.3	0.9	1.8
-0.8	0.7	0.3	17.4	-0.3	1.0
0.1	-0.4	0.9	-0.3	16.5	1.0
-13.1	15.7	1.8	1.0	1.0	36.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.966	6.475	6.475	6.475	90.0	90.0	90.0
DFT	16.97	6.475	6.475	6.475	90.0	90.0	90.0

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

1	2	3	4	5	6
56.3	67.9	67.9	0.0	0.0	0.0
67.9	56.3	67.9	0.0	0.0	0.0
67.9	67.9	56.3	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.234	5.448	7.478	9.308	90.0	90.0	136.77
DFT	15.904	5.717	5.717	8.991	90.0	90.0	120.0

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

1	2	3	4	5	6
88570.0	-26645.4	44507.0	0.0	11453.9	-44225.6
-26645.4	205.4	28.4	0.0	0.0	26687.0
44507.0	28.4	161.6	0.0	0.0	-44424.7
0.0	0.0	0.0	46.0	0.0	0.2
11453.9	0.0	0.0	0.0	33.5	-11457.4
-44225.6	26687.0	-44424.7	0.2	-11457.4	39.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.137	3.621	3.621	20.911	90.0	90.0	90.0
DFT	17.172	3.604	3.604	21.157	90.0	90.0	90.0

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

1	2	3	4	5	6
102.7	56.0	45.0	0.0	0.0	0.0
56.0	102.7	45.0	0.0	0.0	0.0
45.0	45.0	81.2	0.0	0.0	0.0
0.0	0.0	0.0	-1.4	0.0	0.0
0.0	0.0	0.0	0.0	-1.3	0.0
0.0	0.0	0.0	0.0	0.0	31.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.048	2.676	2.676	4.76	90.0	90.0	90.0
DFT	17.072	2.671	2.671	4.786	90.0	90.0	90.0

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

1	2	3	4	5	6
124.0	26.5	54.9	0.0	0.0	0.0
26.5	124.0	54.9	0.0	0.0	0.0
54.9	54.9	79.1	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	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.897	6.336	6.336	6.336	90.0	90.0	90.0
DFT	15.837	6.328	6.328	6.328	90.0	90.0	90.0

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

1	2	3	4	5	6
41.6	70.0	70.0	0.0	0.0	0.0
70.0	41.6	70.0	0.0	0.0	0.0
70.0	70.0	41.6	0.0	0.0	0.0
0.0	0.0	0.0	17.8	0.0	0.0
0.0	0.0	0.0	0.0	17.8	0.0
0.0	0.0	0.0	0.0	0.0	17.8