gtinv-441 (Pd-Pt-2022-06-20)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Pd
0.25	-0.0215	icsd-609153-10-[AlPt3]
0.25	-0.0215	icsd-648572-10-[CuInPt2]
0.25	-0.0215	icsd-69199-10-[U3Si]
0.25	-0.0215	icsd-181127-01-[Auricupride-AuCu3]
0.25	-0.0215	icsd-99787-01-[Fe3Pt]
0.5	-0.0376	icsd-659806-01-[GeTe(subcell)]
0.5	-0.0376	icsd-52294-01-[GeTe(supercell)]
0.5	-0.0376	icsd-639037-01-[HgIn]
0.75	-0.0256	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.0256	icsd-609153-01-[AlPt3]
0.75	-0.0256	icsd-69199-01-[U3Si]
0.75	-0.0256	icsd-99787-10-[Fe3Pt]
0.75	-0.0256	icsd-648572-01-[CuInPt2]
1.0	0.0	Pt

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-97006-10-[InMg2]	-5.21211	-5.21284
icsd-105521-10-[Al5W]	-5.19218	-5.19217
icsd-107998-10-[MoNi4]	-5.16402	-5.16412
icsd-58745-01-[Fe6Ge6Mg]	-5.13229	-5.13917
icsd-167735-10-[Ru2B3]	-5.10537	-5.10564
icsd-150584-10-[Fe13Ge3]	-5.09578	-5.09272
icsd-181127-10-[Auricupride-AuCu3]	-5.0827	-5.08236
icsd-99787-10-[Fe3Pt]	-5.0827	-5.08236
icsd-648572-01-[CuInPt2]	-5.0827	-5.08236
icsd-69199-01-[U3Si]	-5.0827	-5.08222
icsd-609153-01-[AlPt3]	-5.0827	-5.08219
icsd-643301-01-[Au3Cd]	-5.08069	-5.08282
icsd-416747-01-[Al3Zr]	-5.08069	-5.08282
icsd-640726-10-[CuSmP2]	-5.08069	-5.08282
icsd-105191-01-[Al3Ti]	-5.07999	-5.07947
icsd-420250-01-[LiPd2Tl]	-5.07999	-5.07947
icsd-649037-01-[Ni3Ti]	-5.05169	-5.05554
icsd-260285-01-[UCl3]	-5.02749	-5.02684
icsd-104506-01-[Ni3Sn]	-5.02748	-5.02671
icsd-189695-01-[CuHg2Ti]	-4.98526	-4.98905
icsd-188260-10-[Heusler-AlCu2Mn]	-4.98526	-4.98905
icsd-42773-10-[IrGe4]	-4.97504	-4.97656
icsd-155842-10-[Co5Fe11]	-4.97448	-4.97508
icsd-69557-10-[CdI2(hP9)]	-4.9355	-4.93592
icsd-58471-01-[CuZr2]	-4.93084	-4.93141
icsd-58607-10-[Au2Ti]	-4.93077	-4.93139
icsd-652553-10-[AlCr2-MoSi2]	-4.93077	-4.93139
icsd-635642-01-[Hg5Mn2]	-4.87639	-4.87938
icsd-105726-01-[Pd5Ti3]	-4.8608	-4.86102
icsd-611176-01-[Fe2P]	-4.85173	-4.8559
icsd-16504-01-[CrSi2]	-4.84649	-4.84657
icsd-648748-10-[Pd4Se]	-4.83514	-4.83134
icsd-103995-01-[Ga3Ti2]	-4.82329	-4.82358
icsd-629380-10-[Al3Os2]	-4.81831	-4.81897
icsd-5258-01-[FeSi2]	-4.78233	-4.78286
icsd-625334-01-[Laves(2H)-MgZn2]	-4.78146	-4.78302
icsd-161133-10-[Fe2Si(HT)]	-4.77675	-4.77654
icsd-105948-01-[InNi2]	-4.77672	-4.77649
icsd-629406-10-[Cu4Ti3]	-4.76329	-4.76279
icsd-409859-10-[La2Sb]	-4.74996	-4.74972
icsd-659829-01-[Al2Li3]	-4.74456	-4.74686
icsd-246555-10-[Co2Nd]	-4.74173	-4.74029
icsd-655706-10-[Cu2Te(HT)]	-4.74067	-4.74069
icsd-610464-10-[PbClF/Cu2Sb]	-4.73547	-4.73481
icsd-239-10-[Cu3Se2]	-4.72968	-4.72962
icsd-59586-01-[Pd5Th3]	-4.72022	-4.72121
icsd-52294-01-[GeTe(supercell)]	-4.65785	-4.65756
icsd-659806-01-[GeTe(subcell)]	-4.65785	-4.65756
icsd-639037-01-[HgIn]	-4.65785	-4.65756
icsd-639879-10-[In5In4]	-4.6535	-4.65314
icsd-59508-01-[AuCu]	-4.65059	-4.65134
icsd-108707-01-[HgMn]	-4.65059	-4.65134
icsd-633467-01-[FeSe(tP2)]	-4.65059	-4.65134
icsd-106325-01-[BiIn]	-4.65058	-4.65106
icsd-42428-01-[Fe3Pt]	-4.65056	-4.6509
icsd-618702-01-[ScTe]	-4.64847	-4.64881
icsd-611618-01-[TiAs]	-4.64847	-4.64881
icsd-105636-01-[PbU]	-4.64565	-4.64509
icsd-611457-01-[NbAs]	-4.64564	-4.64509
icsd-168897-01-[LaI]	-4.63832	-4.639
icsd-626692-01-[Nickeline-NiAs]	-4.63832	-4.639
icsd-100654-01-[BiSe]	-4.62952	-4.65053
icsd-169457-10-[ZrH2]	-4.6213	-4.61942
icsd-644708-01-[WC]	-4.61315	-4.61259
icsd-659856-01-[LiPt]	-4.61315	-4.61259
icsd-103775-01-[NaTl]	-4.5765	-4.57693
icsd-240119-01-[AlLi]	-4.5765	-4.57678
icsd-635208-10-[CoGa3]	-4.5679	-4.56624
icsd-30446-01-[Fe2B]	-4.55054	-4.55081
icsd-102712-01-[CoU]	-4.55029	-4.55189
icsd-650527-01-[CsCl]	-4.54949	-4.5506
icsd-16606-01-[Nb3Te4]	-4.51363	-4.51639
icsd-629406-01-[Cu4Ti3]	-4.5129	-4.51254
icsd-618295-01-[MoC1-x]	-4.51158	-4.51134
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-4.50935	-4.50901
icsd-248490-10-[Pt2Si]	-4.49317	-4.49204
icsd-639227-10-[Si2U3]	-4.49129	-4.49074
icsd-639879-01-[In5In4]	-4.48121	-4.48116
icsd-16606-10-[Nb3Te4]	-4.47556	-4.47555
icsd-103995-10-[Ga3Ti2]	-4.47303	-4.47323
icsd-185626-10-[Al3Ni2]	-4.46716	-4.46761
icsd-424636-10-[MnGa4]	-4.46182	-4.46082
icsd-108762-10-[Hg4Pt]	-4.46182	-4.46082
icsd-639148-10-[NiHg4]	-4.46182	-4.46082
icsd-73839-10-[Ni3S2]	-4.45036	-4.45045
icsd-635060-01-[Fersilicite-FeSi]	-4.44469	-4.44127
icsd-106786-10-[Hg2Pt]	-4.43812	-4.43939
icsd-262070-01-[AlLi(hP8)]	-4.42171	-4.42028
icsd-638227-10-[Fluorite-CaF2]	-4.41641	-4.41704
icsd-629380-01-[Al3Os2]	-4.41519	-4.41452
icsd-659829-10-[Al2Li3]	-4.40424	-4.40742
icsd-105726-10-[Pd5Ti3]	-4.3689	-4.36945
icsd-69557-01-[CdI2(hP9)]	-4.35344	-4.35372
icsd-58607-01-[Au2Ti]	-4.3473	-4.34748
icsd-58471-10-[CuZr2]	-4.34727	-4.34745
icsd-652553-01-[AlCr2-MoSi2]	-4.34725	-4.34744
icsd-59586-10-[Pd5Th3]	-4.30811	-4.31008
icsd-611176-10-[Fe2P]	-4.28801	-4.29328
icsd-155842-01-[Co5Fe11]	-4.26939	-4.2699
icsd-55492-01-[BaPt]	-4.2665	-4.26649
icsd-16504-10-[CrSi2]	-4.2633	-4.26347
icsd-639227-01-[Si2U3]	-4.25811	-4.259
icsd-105948-10-[InNi2]	-4.22966	-4.22855
icsd-161133-01-[Fe2Si(HT)]	-4.22966	-4.22855
icsd-185626-01-[Al3Ni2]	-4.20942	-4.20918
icsd-69199-10-[U3Si]	-4.20522	-4.20533
icsd-609153-10-[AlPt3]	-4.20522	-4.2053
icsd-648572-10-[CuInPt2]	-4.20522	-4.20505
icsd-181127-01-[Auricupride-AuCu3]	-4.20522	-4.20506
icsd-99787-01-[Fe3Pt]	-4.20522	-4.20504
icsd-643301-10-[Au3Cd]	-4.20432	-4.20451
icsd-640726-01-[CuSmP2]	-4.20432	-4.20451
icsd-416747-10-[Al3Zr]	-4.20432	-4.20451
icsd-420250-10-[LiPd2Tl]	-4.20204	-4.20166
icsd-105191-10-[Al3Ti]	-4.20204	-4.20166
icsd-649037-10-[Ni3Ti]	-4.18517	-4.18678
icsd-409859-01-[La2Sb]	-4.17392	-4.17373
icsd-260285-10-[UCl3]	-4.16558	-4.16423
icsd-104506-10-[Ni3Sn]	-4.16558	-4.16427
icsd-239-01-[Cu3Se2]	-4.1643	-4.16505
icsd-610464-01-[PbClF/Cu2Sb]	-4.16367	-4.16523
icsd-5258-10-[FeSi2]	-4.16113	-4.16123
icsd-30446-10-[Fe2B]	-4.16033	-4.16071
icsd-635642-10-[Hg5Mn2]	-4.14519	-4.15758
icsd-188260-01-[Heusler-AlCu2Mn]	-4.13716	-4.13913
icsd-189695-10-[CuHg2Ti]	-4.13716	-4.13913
icsd-161109-01-[CoSn]	-4.13068	-4.13255
icsd-655706-01-[Cu2Te(HT)]	-4.11448	-4.11487
icsd-107998-01-[MoNi4]	-4.11231	-4.11296
icsd-42472-01-[CoO]	-4.09745	-4.09718
icsd-181788-01-[NaCl]	-4.09745	-4.09728
icsd-167735-01-[Ru2B3]	-4.07298	-4.07347
icsd-105521-01-[Al5W]	-4.03418	-4.03522
icsd-150584-01-[Fe13Ge3]	-4.03324	-4.03227
icsd-625334-10-[Laves(2H)-MgZn2]	-4.03235	-4.03237
icsd-246555-01-[Co2Nd]	-4.0257	-4.02512
icsd-73839-01-[Ni3S2]	-4.02473	-4.02314
icsd-106786-01-[Hg2Pt]	-4.01567	-4.01549
icsd-169457-01-[ZrH2]	-3.95621	-3.95659
icsd-248490-01-[Pt2Si]	-3.9253	-3.92494
icsd-638227-01-[Fluorite-CaF2]	-3.9253	-3.92496
icsd-42773-01-[IrGe4]	-3.92294	-3.91536
icsd-97006-01-[InMg2]	-3.89607	-3.89689
icsd-648748-01-[Pd4Se]	-3.87309	-3.87427
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.85551	-3.85529
icsd-635208-01-[CoGa3]	-3.81867	-3.81883
icsd-58745-10-[Fe6Ge6Mg]	-3.63681	-3.63718
icsd-639148-01-[NiHg4]	-3.5296	-3.52926
icsd-108762-01-[Hg4Pt]	-3.5296	-3.52926
icsd-424636-01-[MnGa4]	-3.5296	-3.52926

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.624	6.299	6.299	6.299	90.0	90.0	90.0
DFT	15.518	6.285	6.285	6.285	90.0	90.0	90.0

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

1	2	3	4	5	6
202.2	204.6	204.6	0.0	0.0	0.0
204.6	202.2	204.6	0.0	0.0	0.0
204.6	204.6	202.2	0.0	0.0	0.0
0.0	0.0	0.0	72.0	0.0	0.0
0.0	0.0	0.0	0.0	72.0	0.0
0.0	0.0	0.0	0.0	0.0	72.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.754	4.512	4.512	5.361	90.0	90.0	120.0
DFT	15.717	4.499	4.499	5.379	90.0	90.0	120.0

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

1	2	3	4	5	6
213.6	184.6	114.1	0.0	0.0	0.0
184.6	213.6	114.1	0.0	0.0	0.0
114.1	114.1	360.1	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.484	2.758	2.758	4.702	90.0	90.0	120.0
DFT	15.464	2.759	2.759	4.692	90.0	90.0	120.0

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

1	2	3	4	5	6
281.2	183.5	156.1	0.0	0.0	0.0
183.5	281.2	156.1	0.0	0.0	0.0
156.1	156.1	332.6	0.0	0.0	0.0
0.0	0.0	0.0	29.7	0.0	0.0
0.0	0.0	0.0	0.0	29.7	0.0
0.0	0.0	0.0	0.0	0.0	48.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.338	6.243	6.243	3.936	90.0	90.0	90.0
DFT	15.306	6.233	6.233	3.94	90.0	90.0	90.0

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

1	2	3	4	5	6
215.3	141.9	151.9	0.0	0.0	-15.0
141.9	215.3	151.9	0.0	0.0	15.0
151.9	151.9	186.9	0.0	0.0	0.0
0.0	0.0	0.0	63.6	0.0	0.0
0.0	0.0	0.0	0.0	63.6	0.0
-15.0	15.0	0.0	0.0	0.0	46.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.526	3.946	3.946	7.976	90.0	90.0	90.0
DFT	15.454	3.964	3.964	7.87	90.0	90.0	90.0

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

1	2	3	4	5	6
238.5	232.3	206.8	0.0	0.0	0.0
232.3	238.5	206.8	0.0	0.0	0.0
206.8	206.8	284.9	0.0	0.0	0.0
0.0	0.0	0.0	66.5	0.0	0.0
0.0	0.0	0.0	0.0	66.5	0.0
0.0	0.0	0.0	0.0	0.0	80.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.67	3.153	3.153	3.153	90.0	90.0	90.0
DFT	15.515	3.142	3.142	3.142	90.0	90.0	90.0

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

1	2	3	4	5	6
212.6	236.5	236.5	0.0	0.0	0.0
236.5	212.6	236.5	0.0	0.0	0.0
236.5	236.5	212.6	0.0	0.0	0.0
0.0	0.0	0.0	70.2	0.0	0.0
0.0	0.0	0.0	0.0	70.2	0.0
0.0	0.0	0.0	0.0	0.0	70.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.311	3.942	3.942	3.942	90.0	90.0	90.0
DFT	15.306	3.941	3.941	3.941	90.0	90.0	90.0

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

1	2	3	4	5	6
189.9	168.2	168.2	0.0	0.0	0.0
168.2	189.9	168.2	0.0	0.0	0.0
168.2	168.2	189.9	0.0	0.0	0.0
0.0	0.0	0.0	68.0	0.0	0.0
0.0	0.0	0.0	0.0	68.0	0.0
0.0	0.0	0.0	0.0	0.0	68.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.264	3.798	3.798	6.766	90.0	90.0	90.0
DFT	16.277	3.828	3.828	6.666	90.0	90.0	90.0

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

1	2	3	4	5	6
228.1	197.1	150.4	0.0	0.0	0.0
197.1	228.1	150.4	0.0	0.0	0.0
150.4	150.4	240.5	0.0	0.0	0.0
0.0	0.0	0.0	-53.4	0.0	0.0
0.0	0.0	0.0	0.0	-53.4	0.0
0.0	0.0	0.0	0.0	0.0	115.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.468	3.981	3.981	15.616	90.0	90.0	90.0
DFT	15.444	3.957	3.957	15.78	90.0	90.0	90.0

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

1	2	3	4	5	6
252.4	202.7	212.0	0.0	0.0	0.0
202.7	252.4	212.0	0.0	0.0	0.0
212.0	212.0	263.0	0.0	0.0	0.0
0.0	0.0	0.0	73.1	0.0	0.0
0.0	0.0	0.0	0.0	73.1	0.0
0.0	0.0	0.0	0.0	0.0	55.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.069	5.047	5.047	5.047	90.0	90.0	90.0
DFT	15.98	5.038	5.038	5.038	90.0	90.0	90.0

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

1	2	3	4	5	6
-382.8	464.5	464.5	0.0	0.0	0.0
464.5	-382.8	464.5	0.0	0.0	0.0
464.5	464.5	-382.8	0.0	0.0	0.0
0.0	0.0	0.0	-76.8	0.0	0.0
0.0	0.0	0.0	0.0	-76.8	0.0
0.0	0.0	0.0	0.0	0.0	-76.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.412	7.622	7.622	2.825	90.0	90.0	90.0
DFT	16.409	7.633	7.633	2.816	90.0	90.0	90.0

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

1	2	3	4	5	6
180.6	51.8	161.5	225530.9	0.0	0.0
51.8	180.6	161.5	225530.9	0.0	0.0
161.5	161.5	244.8	167156.6	0.0	0.0
225530.9	225530.9	167156.6	52.4	0.0	0.0
0.0	0.0	0.0	0.0	55.8	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.389	5.533	5.533	4.644	90.0	90.0	120.0
DFT	15.39	5.531	5.531	4.647	90.0	90.0	120.0

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

1	2	3	4	5	6
225.9	170.3	126.7	0.0	0.0	0.0
170.3	225.9	126.7	0.0	0.0	0.0
126.7	126.7	294.7	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	27.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.787	2.701	13.478	7.807	90.0	90.0	90.0
DFT	15.635	2.727	13.333	7.741	90.0	90.0	90.0

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

1	2	3	4	5	6
391.1	165.0	178.7	0.0	0.0	0.0
165.0	285.8	209.5	0.0	0.0	0.0
178.7	209.5	294.4	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	-59733.5	29877.6
0.0	0.0	0.0	0.0	29877.6	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.417	3.809	3.809	6.791	90.0	90.0	90.0
DFT	16.458	3.848	3.848	6.668	90.0	90.0	90.0

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

1	2	3	4	5	6
258.7	234.6	185.5	0.0	0.0	0.0
234.6	258.7	185.5	0.0	0.0	0.0
185.5	185.5	293.3	0.0	0.0	0.0
0.0	0.0	0.0	-118.2	0.0	0.0
0.0	0.0	0.0	0.0	-118.2	0.0
0.0	0.0	0.0	0.0	0.0	124.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.58	5.519	5.519	4.725	90.0	90.0	120.0
DFT	15.543	5.527	5.527	4.7	90.0	90.0	120.0

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

1	2	3	4	5	6
253.4	195.3	153.0	0.0	0.0	0.0
195.3	253.4	153.0	0.0	0.0	0.0
153.0	153.0	281.6	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	29.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.517	5.568	5.568	9.246	90.0	90.0	120.0
DFT	15.495	5.563	5.563	9.249	90.0	90.0	120.0

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

1	2	3	4	5	6
283.3	222.9	203.7	0.0	0.0	0.0
222.9	283.3	203.7	0.0	0.0	0.0
203.7	203.7	326.7	0.0	0.0	0.0
0.0	0.0	0.0	34.7	0.0	0.0
0.0	0.0	0.0	0.0	34.7	0.0
0.0	0.0	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.502	7.704	7.704	2.715	90.0	90.0	120.0
DFT	15.561	7.705	7.705	2.724	90.0	90.0	120.0

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

1	2	3	4	5	6
298.8	191.4	151.5	0.0	0.0	0.0
191.4	298.8	151.5	0.0	0.0	0.0
151.5	151.5	352.4	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	53.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.539	6.265	6.265	3.959	90.0	90.0	90.0
DFT	15.476	6.254	6.254	3.957	90.0	90.0	90.0

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

1	2	3	4	5	6
314.6	218.6	222.9	0.0	0.0	-15.7
218.6	314.6	222.9	0.0	0.0	15.7
222.9	222.9	277.9	0.0	0.0	0.0
0.0	0.0	0.0	71.2	0.0	0.0
0.0	0.0	0.0	0.0	71.2	0.0
-15.7	15.7	0.0	0.0	0.0	53.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.498	4.801	4.801	9.315	90.0	90.0	120.0
DFT	15.96	5.174	5.174	8.261	90.0	90.0	120.0

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

1	2	3	4	5	6
295.1	201.6	180.2	0.0	0.0	0.0
201.6	295.1	180.2	0.0	0.0	0.0
180.2	180.2	215.5	0.0	0.0	0.0
0.0	0.0	0.0	34.7	0.0	0.0
0.0	0.0	0.0	0.0	34.7	0.0
0.0	0.0	0.0	0.0	0.0	46.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.694	4.762	4.762	7.192	90.0	90.0	120.0
DFT	15.693	4.759	4.759	7.202	90.0	90.0	120.0

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

1	2	3	4	5	6
297.5	188.6	129.0	0.0	0.0	0.0
188.6	297.5	129.0	0.0	0.0	0.0
129.0	129.0	326.9	0.0	0.0	0.0
0.0	0.0	0.0	-46.8	0.0	0.0
0.0	0.0	0.0	0.0	-46.8	0.0
0.0	0.0	0.0	0.0	0.0	54.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.658	6.304	6.304	6.304	90.0	90.0	90.0
DFT	15.613	6.298	6.298	6.298	90.0	90.0	90.0

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

1	2	3	4	5	6
130.5	208.1	208.1	0.0	0.0	0.0
208.1	130.5	208.1	0.0	0.0	0.0
208.1	208.1	130.5	0.0	0.0	0.0
0.0	0.0	0.0	82.4	0.0	0.0
0.0	0.0	0.0	0.0	82.4	0.0
0.0	0.0	0.0	0.0	0.0	82.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.779	4.519	4.519	5.354	90.0	90.0	120.0
DFT	15.748	4.511	4.511	5.362	90.0	90.0	120.0

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

1	2	3	4	5	6
189524.3	94831.0	-86959.7	9.0	0.0	94659.9
94831.0	189.5	127.9	0.0	0.0	94659.9
-86959.7	127.9	426.6	0.0	0.0	-87090.5
9.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	9.1
94659.9	94659.9	-87090.5	0.0	9.1	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.485	3.957	3.957	3.957	90.0	90.0	90.0
DFT	15.449	3.954	3.954	3.954	90.0	90.0	90.0

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

1	2	3	4	5	6
255.3	210.5	210.5	0.0	0.0	0.0
210.5	255.3	210.5	0.0	0.0	0.0
210.5	210.5	255.3	0.0	0.0	0.0
0.0	0.0	0.0	72.0	0.0	0.0
0.0	0.0	0.0	0.0	72.0	0.0
0.0	0.0	0.0	0.0	0.0	72.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.417	2.779	2.779	9.218	90.0	90.0	120.0
DFT	15.403	2.775	2.775	9.237	90.0	90.0	120.0

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

1	2	3	4	5	6
298.7	190.2	178.9	0.0	0.0	0.0
190.2	298.7	178.9	0.0	0.0	0.0
178.9	178.9	247.3	0.0	0.0	0.0
0.0	0.0	0.0	33.3	0.0	0.0
0.0	0.0	0.0	0.0	33.3	0.0
0.0	0.0	0.0	0.0	0.0	54.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.375	3.909	3.909	8.051	90.0	90.0	90.0
DFT	15.312	3.951	3.951	7.846	90.0	90.0	90.0

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

1	2	3	4	5	6
217.0	175.6	155.9	0.0	0.0	0.0
175.6	217.0	155.9	0.0	0.0	0.0
155.9	155.9	184.0	0.0	0.0	0.0
0.0	0.0	0.0	51.0	0.0	0.0
0.0	0.0	0.0	0.0	51.0	0.0
0.0	0.0	0.0	0.0	0.0	80.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.424	7.69	7.69	2.777	90.0	90.0	90.0
DFT	16.274	7.632	7.632	2.794	90.0	90.0	90.0

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

1	2	3	4	5	6
-352375.0	184895.5	8244.8	42364.4	0.0	0.0
184895.5	-267562.2	67225.0	83116.8	0.0	0.0
8244.8	67225.0	94140.1	-34220.1	0.0	0.0
42364.4	83116.8	-34220.1	50.7	0.0	0.0
0.0	0.0	0.0	0.0	65.6	0.0
0.0	0.0	0.0	0.0	0.0	20.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.616	4.792	4.792	9.425	90.0	90.0	120.0
DFT	16.616	5.254	5.254	8.34	90.0	90.0	120.0

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

1	2	3	4	5	6
365.1	230.8	200.7	0.0	0.0	0.0
230.8	365.1	200.7	0.0	0.0	0.0
200.7	200.7	369.7	0.0	0.0	0.0
0.0	0.0	0.0	42.4	0.0	0.0
0.0	0.0	0.0	0.0	42.4	0.0
0.0	0.0	0.0	0.0	0.0	67.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.607	4.774	4.774	7.116	90.0	90.0	120.0
DFT	15.592	4.767	4.767	7.132	90.0	90.0	120.0

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

1	2	3	4	5	6
246.5	151.9	107.6	0.0	0.0	0.0
151.9	246.5	107.6	0.0	0.0	0.0
107.6	107.6	273.7	0.0	0.0	0.0
0.0	0.0	0.0	-31.1	0.0	0.0
0.0	0.0	0.0	0.0	-31.1	0.0
0.0	0.0	0.0	0.0	0.0	47.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.542	6.288	6.288	6.288	90.0	90.0	90.0
DFT	15.521	6.286	6.286	6.286	90.0	90.0	90.0

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

1	2	3	4	5	6
170.6	206.4	206.4	0.0	0.0	0.0
206.4	170.6	206.4	0.0	0.0	0.0
206.4	206.4	170.6	0.0	0.0	0.0
0.0	0.0	0.0	102.3	0.0	0.0
0.0	0.0	0.0	0.0	102.3	0.0
0.0	0.0	0.0	0.0	0.0	102.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.413	5.573	5.573	9.17	90.0	90.0	120.0
DFT	15.343	5.559	5.559	9.175	90.0	90.0	120.0

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

1	2	3	4	5	6
218.1	154.6	139.8	0.0	0.0	0.0
154.6	218.1	139.8	0.0	0.0	0.0
139.8	139.8	296.0	0.0	0.0	0.0
0.0	0.0	0.0	34.1	0.0	0.0
0.0	0.0	0.0	0.0	34.1	0.0
0.0	0.0	0.0	0.0	0.0	31.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.388	3.922	3.922	16.004	90.0	90.0	90.0
DFT	15.307	3.944	3.944	15.747	90.0	90.0	90.0

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

1	2	3	4	5	6
221.5	170.8	171.2	0.0	0.0	0.0
170.8	221.5	171.2	0.0	0.0	0.0
171.2	171.2	183.7	0.0	0.0	0.0
0.0	0.0	0.0	59.6	0.0	0.0
0.0	0.0	0.0	0.0	59.6	0.0
0.0	0.0	0.0	0.0	0.0	74.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.385	2.785	2.785	3.968	90.0	90.0	90.0
DFT	15.36	2.788	2.788	3.952	90.0	90.0	90.0

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

1	2	3	4	5	6
291.3	144.1	191.9	0.0	0.0	0.0
144.1	291.3	191.9	0.0	0.0	0.0
191.9	191.9	254.6	0.0	0.0	0.0
0.0	0.0	0.0	64.4	0.0	0.0
0.0	0.0	0.0	0.0	64.4	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.543	6.289	6.289	6.289	90.0	90.0	90.0
DFT	15.444	6.275	6.275	6.275	90.0	90.0	90.0

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

1	2	3	4	5	6
155.7	177.4	177.4	0.0	0.0	0.0
177.4	155.7	177.4	0.0	0.0	0.0
177.4	177.4	155.7	0.0	0.0	0.0
0.0	0.0	0.0	82.8	0.0	0.0
0.0	0.0	0.0	0.0	82.8	0.0
0.0	0.0	0.0	0.0	0.0	82.8