gtinv-436 (Zn-Sn-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	Zn
1.0	0.0	Sn

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]	-2.87425	-2.87429
icsd-58745-01-[Fe6Ge6Mg]	-2.84904	-2.85043
icsd-105521-10-[Al5W]	-2.73585	-2.73604
icsd-648748-10-[Pd4Se]	-2.69596	-2.69791
icsd-150584-10-[Fe13Ge3]	-2.68211	-2.68136
icsd-107998-10-[MoNi4]	-2.68096	-2.68139
icsd-42773-10-[IrGe4]	-2.67664	-2.67465
icsd-167735-10-[Ru2B3]	-2.65309	-2.65314
icsd-424636-10-[MnGa4]	-2.60534	-2.60462
icsd-108762-10-[Hg4Pt]	-2.60533	-2.60463
icsd-639148-10-[NiHg4]	-2.60533	-2.60463
icsd-104506-01-[Ni3Sn]	-2.54658	-2.54769
icsd-260285-01-[UCl3]	-2.54652	-2.54713
icsd-420250-01-[LiPd2Tl]	-2.5455	-2.54528
icsd-69199-01-[U3Si]	-2.54525	-2.54527
icsd-649037-01-[Ni3Ti]	-2.54521	-2.5452
icsd-609153-01-[AlPt3]	-2.54519	-2.54496
icsd-181127-10-[Auricupride-AuCu3]	-2.54518	-2.54514
icsd-99787-10-[Fe3Pt]	-2.54518	-2.54514
icsd-648572-01-[CuInPt2]	-2.54518	-2.54514
icsd-643301-01-[Au3Cd]	-2.54478	-2.54557
icsd-416747-01-[Al3Zr]	-2.54477	-2.5456
icsd-640726-10-[CuSmP2]	-2.54477	-2.54559
icsd-188260-10-[Heusler-AlCu2Mn]	-2.54278	-2.54154
icsd-189695-01-[CuHg2Ti]	-2.54278	-2.54154
icsd-635208-10-[CoGa3]	-2.52079	-2.51909
icsd-635642-01-[Hg5Mn2]	-2.47982	-2.4834
icsd-30446-01-[Fe2B]	-2.42691	-2.42658
icsd-638227-10-[Fluorite-CaF2]	-2.4204	-2.42029
icsd-248490-10-[Pt2Si]	-2.42039	-2.41992
icsd-169457-10-[ZrH2]	-2.42038	-2.41986
icsd-155842-10-[Co5Fe11]	-2.41131	-2.41049
icsd-58471-01-[CuZr2]	-2.39585	-2.3958
icsd-58607-10-[Au2Ti]	-2.39581	-2.39579
icsd-652553-10-[AlCr2-MoSi2]	-2.39581	-2.39579
icsd-69557-10-[CdI2(hP9)]	-2.38738	-2.38849
icsd-611176-01-[Fe2P]	-2.38709	-2.38896
icsd-5258-01-[FeSi2]	-2.3657	-2.36686
icsd-161133-10-[Fe2Si(HT)]	-2.365	-2.36548
icsd-105948-01-[InNi2]	-2.365	-2.36548
icsd-610464-10-[PbClF/Cu2Sb]	-2.36404	-2.36359
icsd-409859-10-[La2Sb]	-2.3589	-2.35893
icsd-16504-01-[CrSi2]	-2.35816	-2.3579
icsd-655706-10-[Cu2Te(HT)]	-2.35585	-2.35695
icsd-106786-10-[Hg2Pt]	-2.35406	-2.35413
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.31539	-2.31558
icsd-105726-01-[Pd5Ti3]	-2.29536	-2.29467
icsd-59586-01-[Pd5Th3]	-2.28711	-2.28666
icsd-639227-10-[Si2U3]	-2.26258	-2.26242
icsd-659829-01-[Al2Li3]	-2.25347	-2.25339
icsd-239-10-[Cu3Se2]	-2.25293	-2.25292
icsd-185626-10-[Al3Ni2]	-2.24788	-2.24771
icsd-629380-10-[Al3Os2]	-2.2361	-2.23642
icsd-103995-01-[Ga3Ti2]	-2.22812	-2.22806
icsd-625334-01-[Laves(2H)-MgZn2]	-2.22129	-2.22126
icsd-629406-10-[Cu4Ti3]	-2.19573	-2.19619
icsd-73839-10-[Ni3S2]	-2.18708	-2.1877
icsd-16606-01-[Nb3Te4]	-2.16038	-2.16491
icsd-246555-10-[Co2Nd]	-2.14165	-2.14223
icsd-639879-10-[In5In4]	-2.12632	-2.12618
icsd-639037-01-[HgIn]	-2.03699	-2.03692
icsd-659806-01-[GeTe(subcell)]	-2.03699	-2.03692
icsd-52294-01-[GeTe(supercell)]	-2.03699	-2.03692
icsd-100654-01-[BiSe]	-2.02478	-2.02491
icsd-618702-01-[ScTe]	-2.01699	-2.017
icsd-611618-01-[TiAs]	-2.01699	-2.017
icsd-105636-01-[PbU]	-2.01149	-2.01244
icsd-611457-01-[NbAs]	-2.01149	-2.01244
icsd-626692-01-[Nickeline-NiAs]	-2.01065	-2.01098
icsd-168897-01-[LaI]	-2.01065	-2.01098
icsd-106325-01-[BiIn]	-2.00697	-2.00767
icsd-108707-01-[HgMn]	-2.00696	-2.00677
icsd-59508-01-[AuCu]	-2.00696	-2.00677
icsd-633467-01-[FeSe(tP2)]	-2.00696	-2.00677
icsd-42428-01-[Fe3Pt]	-2.00695	-2.00747
icsd-102712-01-[CoU]	-2.00536	-2.00598
icsd-650527-01-[CsCl]	-2.00269	-2.00361
icsd-181788-01-[NaCl]	-1.99753	-1.99735
icsd-42472-01-[CoO]	-1.99753	-1.99794
icsd-635060-01-[Fersilicite-FeSi]	-1.99701	-1.99698
icsd-618295-01-[MoC1-x]	-1.9901	-1.98998
icsd-644708-01-[WC]	-1.98787	-1.98834
icsd-659856-01-[LiPt]	-1.98787	-1.98834
icsd-161109-01-[CoSn]	-1.98426	-1.98364
icsd-55492-01-[BaPt]	-1.98381	-1.98367
icsd-103775-01-[NaTl]	-1.96702	-1.96648
icsd-240119-01-[AlLi]	-1.96702	-1.96711
icsd-639879-01-[In5In4]	-1.92851	-1.9286
icsd-262070-01-[AlLi(hP8)]	-1.91788	-1.91755
icsd-629406-01-[Cu4Ti3]	-1.879	-1.87929
icsd-16606-10-[Nb3Te4]	-1.87299	-1.87291
icsd-239-01-[Cu3Se2]	-1.84721	-1.84706
icsd-185626-01-[Al3Ni2]	-1.83396	-1.83422
icsd-73839-01-[Ni3S2]	-1.82431	-1.82462
icsd-103995-10-[Ga3Ti2]	-1.80864	-1.80834
icsd-629380-01-[Al3Os2]	-1.79784	-1.79757
icsd-59586-10-[Pd5Th3]	-1.78586	-1.78553
icsd-659829-10-[Al2Li3]	-1.75926	-1.75908
icsd-639227-01-[Si2U3]	-1.74793	-1.74761
icsd-105726-10-[Pd5Ti3]	-1.74458	-1.74435
icsd-610464-01-[PbClF/Cu2Sb]	-1.73818	-1.73755
icsd-409859-01-[La2Sb]	-1.72485	-1.72515
icsd-625334-10-[Laves(2H)-MgZn2]	-1.72003	-1.71973
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.71959	-1.71889
icsd-246555-01-[Co2Nd]	-1.70913	-1.70741
icsd-30446-10-[Fe2B]	-1.69163	-1.69182
icsd-611176-10-[Fe2P]	-1.67325	-1.67311
icsd-652553-01-[AlCr2-MoSi2]	-1.67065	-1.67057
icsd-58471-10-[CuZr2]	-1.67064	-1.67057
icsd-16504-10-[CrSi2]	-1.66341	-1.66331
icsd-638227-01-[Fluorite-CaF2]	-1.66273	-1.66307
icsd-248490-01-[Pt2Si]	-1.66273	-1.66283
icsd-169457-01-[ZrH2]	-1.66272	-1.66285
icsd-69557-01-[CdI2(hP9)]	-1.66133	-1.6613
icsd-58607-01-[Au2Ti]	-1.65823	-1.65782
icsd-106786-01-[Hg2Pt]	-1.63999	-1.63985
icsd-161133-01-[Fe2Si(HT)]	-1.62071	-1.62068
icsd-105948-10-[InNi2]	-1.6207	-1.62067
icsd-655706-01-[Cu2Te(HT)]	-1.61721	-1.61721
icsd-5258-10-[FeSi2]	-1.59414	-1.59476
icsd-635642-10-[Hg5Mn2]	-1.58918	-1.59008
icsd-155842-01-[Co5Fe11]	-1.58358	-1.58325
icsd-104506-10-[Ni3Sn]	-1.50747	-1.50782
icsd-260285-10-[UCl3]	-1.50738	-1.50741
icsd-649037-10-[Ni3Ti]	-1.50715	-1.50687
icsd-640726-01-[CuSmP2]	-1.49816	-1.49799
icsd-643301-10-[Au3Cd]	-1.49815	-1.49801
icsd-416747-10-[Al3Zr]	-1.49815	-1.49799
icsd-69199-10-[U3Si]	-1.49815	-1.49786
icsd-609153-10-[AlPt3]	-1.49808	-1.49785
icsd-648572-10-[CuInPt2]	-1.49808	-1.49788
icsd-181127-01-[Auricupride-AuCu3]	-1.49807	-1.49788
icsd-99787-01-[Fe3Pt]	-1.49807	-1.49787
icsd-420250-10-[LiPd2Tl]	-1.49653	-1.49643
icsd-105191-10-[Al3Ti]	-1.49653	-1.49643
icsd-189695-10-[CuHg2Ti]	-1.44483	-1.44504
icsd-188260-01-[Heusler-AlCu2Mn]	-1.44483	-1.44504
icsd-107998-01-[MoNi4]	-1.41794	-1.41825
icsd-42773-01-[IrGe4]	-1.41364	-1.41484
icsd-648748-01-[Pd4Se]	-1.38273	-1.38277
icsd-167735-01-[Ru2B3]	-1.3772	-1.3778
icsd-635208-01-[CoGa3]	-1.36799	-1.36764
icsd-150584-01-[Fe13Ge3]	-1.33622	-1.33543
icsd-105521-01-[Al5W]	-1.32268	-1.32209
icsd-97006-01-[InMg2]	-1.20432	-1.20384
icsd-58745-10-[Fe6Ge6Mg]	-1.19222	-1.19389
icsd-424636-01-[MnGa4]	-1.09959	-1.09947
icsd-108762-01-[Hg4Pt]	-1.09959	-1.09947
icsd-639148-01-[NiHg4]	-1.09959	-1.09947

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.0	8.216	7.094	6.879	71.33	71.98	72.46
DFT	22.149	7.077	7.077	7.077	90.0	90.0	90.0

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

1	2	3	4	5	6
59.2	46.7	49.0	-3.6	0.5	-0.3
46.7	83.9	49.5	10.4	-2.3	-0.4
49.0	49.5	69.7	-0.5	6.5	0.3
-3.6	10.4	-0.5	14.2	0.8	-3.4
0.5	-2.3	6.5	0.8	19.2	-5.1
-0.3	-0.4	0.3	-3.4	-5.1	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.719	6.788	3.258	5.511	90.0	90.0	103.89
DFT	20.372	5.001	5.001	5.643	90.0	90.0	120.0

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

1	2	3	4	5	6
60.6	44.8	46.0	0.0	0.0	-1.3
44.8	62.1	47.7	0.0	0.0	0.9
46.0	47.7	116.6	0.0	0.0	-0.4
0.0	0.0	0.0	19.1	1.6	0.0
0.0	0.0	0.0	1.6	25.2	0.0
-1.3	0.9	-0.4	0.0	0.0	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.327	3.34	3.34	4.068	90.0	90.0	100.22
DFT	22.879	3.456	3.456	4.424	90.0	90.0	120.0

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

1	2	3	4	5	6
54.5	39.7	36.0	0.0	0.0	2.7
39.7	56.4	37.6	0.0	0.0	2.8
36.0	37.6	56.2	0.0	0.0	4.5
0.0	0.0	0.0	6.2	4.9	0.0
0.0	0.0	0.0	4.9	4.4	0.0
2.7	2.8	4.5	0.0	0.0	8.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.306	7.059	6.337	4.212	99.75	95.3	97.04
DFT	17.927	6.585	6.585	4.134	90.0	90.0	90.0

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

1	2	3	4	5	6
57.9	38.0	34.7	1.4	8.5	11.2
38.0	100.2	34.7	11.3	0.8	7.6
34.7	34.7	88.6	8.7	4.7	-3.0
1.4	11.3	8.7	20.3	1.0	2.2
8.5	0.8	4.7	1.0	18.0	8.3
11.2	7.6	-3.0	2.2	8.3	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.218	3.542	3.542	3.542	90.0	90.0	90.0
DFT	22.103	3.536	3.536	3.536	90.0	90.0	90.0

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

1	2	3	4	5	6
47.2	51.6	51.6	0.0	0.0	0.0
51.6	47.2	51.6	0.0	0.0	0.0
51.6	51.6	47.2	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 (AuCu3(L12)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.716	4.215	4.215	4.215	90.0	90.0	90.0
DFT	18.638	4.209	4.209	4.209	90.0	90.0	90.0

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

1	2	3	4	5	6
68.9	40.3	40.3	0.0	0.0	0.0
40.3	68.9	40.3	0.0	0.0	0.0
40.3	40.3	68.9	0.0	0.0	0.0
0.0	0.0	0.0	-1.2	0.0	0.0
0.0	0.0	0.0	0.0	-1.2	0.0
0.0	0.0	0.0	0.0	0.0	-1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.669	4.023	4.023	7.292	90.0	90.0	90.0
DFT	19.668	4.025	4.025	7.284	90.0	90.0	90.0

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

1	2	3	4	5	6
81.3	44.1	47.6	0.0	0.0	0.0
44.1	81.3	47.6	0.0	0.0	0.0
47.6	47.6	78.6	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	13.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.242	5.283	3.989	19.166	90.0	90.0	90.0
DFT	25.35	4.562	4.562	19.492	90.0	90.0	90.0

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

1	2	3	4	5	6
56.6	41.4	45.8	0.0	0.0	0.0
41.4	55.8	57.0	0.0	0.0	0.0
45.8	57.0	65.4	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	-14.3	0.0
0.0	0.0	0.0	0.0	0.0	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.0	5.783	5.789	5.619	76.88	74.2	89.53
DFT	22.503	5.646	5.646	5.646	90.0	90.0	90.0

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

1	2	3	4	5	6
75.2	40.2	48.9	-1.4	-8.1	-0.9
40.2	75.3	41.9	0.3	3.1	-3.1
48.9	41.9	90.6	-4.3	6.1	-2.1
-1.4	0.3	-4.3	7.9	-0.6	0.8
-8.1	3.1	6.1	-0.6	13.9	0.5
-0.9	-3.1	-2.1	0.8	0.5	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.149	10.522	6.348	3.166	90.0	90.0	90.0
DFT	22.565	7.996	7.996	3.529	90.0	90.0	90.0

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

1	2	3	4	5	6
72.9	39.1	46.3	0.0	0.0	0.0
39.1	84.0	24.4	0.0	0.0	0.0
46.3	24.4	61.2	0.0	0.0	0.0
0.0	0.0	0.0	-10.6	0.0	0.0
0.0	0.0	0.0	0.0	2.2	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.787	6.972	10.41	4.287	90.0	90.0	75.04
DFT	19.253	6.529	11.126	4.241	90.0	90.0	90.0

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

1	2	3	4	5	6
60.7	52.1	46.4	0.0	0.0	4.1
52.1	70.7	45.4	0.0	0.0	-9.4
46.4	45.4	85.5	0.0	0.0	0.5
0.0	0.0	0.0	13.2	2.6	0.0
0.0	0.0	0.0	2.6	18.2	0.0
4.1	-9.4	0.5	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.01	3.429	15.532	8.114	90.0	90.0	90.0
DFT	24.164	3.451	15.34	8.217	90.0	90.0	90.0

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

1	2	3	4	5	6
66.7	47.8	49.6	0.0	0.0	0.0
47.8	64.8	40.2	0.0	0.0	0.0
49.6	40.2	82.1	0.0	0.0	0.0
0.0	0.0	0.0	1152.0	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	14.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.564	4.368	4.368	7.724	90.0	90.0	90.0
DFT	24.678	4.371	4.371	7.748	90.0	90.0	90.0

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

1	2	3	4	5	6
-8600.4	8682.3	42.7	0.0	0.0	0.0
8682.3	-8600.4	42.7	0.0	0.0	0.0
42.7	42.7	69.2	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	3.6	0.0
0.0	0.0	0.0	0.0	0.0	32.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.21	6.582	11.4	5.376	90.0	90.0	90.0
DFT	25.166	6.545	11.363	5.414	90.0	90.0	90.0

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

1	2	3	4	5	6
47.8	42.0	40.4	0.0	0.0	0.0
42.0	48.1	40.5	0.0	0.0	0.0
40.4	40.5	60.6	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	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.341	6.618	6.618	10.69	90.0	90.0	120.0
DFT	25.289	6.589	6.589	10.763	90.0	90.0	120.0

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

1	2	3	4	5	6
56.1	52.0	40.3	0.0	0.0	-714.5
52.0	56.1	40.3	0.0	0.0	714.9
40.3	40.3	45.1	0.0	0.0	0.7
0.0	0.0	0.0	0.3	0.0	-3036.6
0.0	0.0	0.0	0.0	0.3	1931.7
-714.5	714.9	0.7	-3036.6	1931.7	5616.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.416	3.069	11.816	10.135	90.0	90.0	90.0
DFT	20.361	3.045	11.974	10.053	90.0	90.0	90.0

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

1	2	3	4	5	6
67.9	32.3	38.5	0.0	0.0	0.0
32.3	60.1	52.4	0.0	0.0	0.0
38.5	52.4	72.4	0.0	0.0	0.0
0.0	0.0	0.0	11.3	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	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.466	8.668	8.668	3.389	90.0	90.0	90.0
DFT	25.61	7.964	7.964	4.038	90.0	90.0	90.0

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

1	2	3	4	5	6
62.2	49.6	46.2	0.0	0.0	8.9
49.6	64.4	47.0	0.0	0.0	-9.0
46.2	47.0	64.3	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
8.9	-9.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.553	5.363	5.363	9.418	90.0	90.0	120.0
DFT	19.565	5.374	5.374	9.388	90.0	90.0	120.0

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

1	2	3	4	5	6
66.6	54.8	47.6	0.0	0.0	0.0
54.8	66.6	47.6	0.0	0.0	0.0
47.6	47.6	75.9	0.0	0.0	0.0
0.0	0.0	0.0	7.8	0.0	0.0
0.0	0.0	0.0	0.0	7.8	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.431	5.577	5.577	8.164	90.0	90.0	120.0
DFT	24.433	5.565	5.565	8.198	90.0	90.0	120.0

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

1	2	3	4	5	6
54.5	53.8	33.6	0.0	0.0	0.0
53.8	54.5	33.6	0.0	0.0	0.0
33.6	33.6	61.9	0.0	0.0	0.0
0.0	0.0	0.0	-24.9	0.0	0.0
0.0	0.0	0.0	0.0	-24.9	0.0
0.0	0.0	0.0	0.0	0.0	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.376	7.405	7.405	7.405	90.0	90.0	90.0
DFT	25.345	7.402	7.402	7.402	90.0	90.0	90.0

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

1	2	3	4	5	6
49.4	54.2	54.2	0.0	0.0	0.0
54.2	49.4	54.2	0.0	0.0	0.0
54.2	54.2	49.4	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	1.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.298	5.718	5.718	6.44	90.0	90.0	136.19
DFT	24.26	5.099	5.099	6.466	90.0	90.0	120.0

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

1	2	3	4	5	6
66.2	42.9	40.2	0.0	0.0	11.5
42.9	72.2	39.8	0.0	0.0	-8.6
40.2	39.8	54.8	0.0	0.0	-0.2
0.0	0.0	0.0	2.9	0.3	0.0
0.0	0.0	0.0	0.3	2.3	0.0
11.5	-8.6	-0.2	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.438	4.669	4.669	4.669	90.0	90.0	90.0
DFT	25.299	4.66	4.66	4.66	90.0	90.0	90.0

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

1	2	3	4	5	6
45.1	47.8	47.8	0.0	0.0	0.0
47.8	45.1	47.8	0.0	0.0	0.0
47.8	47.8	45.1	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.49	3.45	3.45	8.729	90.0	90.0	120.0
DFT	22.553	3.446	3.446	8.77	90.0	90.0	120.0

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

1	2	3	4	5	6
52.3	50.5	44.9	0.0	0.0	0.0
50.5	52.3	44.9	0.0	0.0	0.0
44.9	44.9	72.8	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.715	4.224	4.224	8.39	90.0	90.0	90.0
DFT	18.634	4.215	4.215	8.39	90.0	90.0	90.0

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

1	2	3	4	5	6
61.6	52.8	44.2	0.0	0.0	0.0
52.8	61.6	44.2	0.0	0.0	0.0
44.2	44.2	75.4	0.0	0.0	0.0
0.0	0.0	0.0	-13.8	0.0	0.0
0.0	0.0	0.0	0.0	-13.8	0.0
0.0	0.0	0.0	0.0	0.0	-3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.273	7.519	7.519	4.117	90.0	90.0	90.0
DFT	23.262	7.433	7.433	4.211	90.0	90.0	90.0

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

1	2	3	4	5	6
70.0	60.4	52.3	0.0	0.0	0.0
60.4	70.0	52.3	0.0	0.0	0.0
52.3	52.3	58.6	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.482	7.302	7.302	6.622	90.0	90.0	120.0
DFT	27.52	6.78	6.78	8.295	90.0	90.0	120.0

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

1	2	3	4	5	6
70.8	52.1	47.8	0.0	0.0	0.0
52.1	70.8	47.8	0.0	0.0	0.0
47.8	47.8	67.9	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.324	5.499	5.499	7.965	90.0	90.0	130.58
DFT	20.043	5.208	5.208	7.68	90.0	90.0	120.0

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

1	2	3	4	5	6
70.6	52.1	38.6	0.0	0.0	8.5
52.1	80.5	39.3	0.0	0.0	-1.9
38.6	39.3	55.1	0.0	0.0	0.6
0.0	0.0	0.0	-15579.1	4307.7	0.0
0.0	0.0	0.0	4307.7	-18767.7	0.0
8.5	-1.9	0.6	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.061	7.172	7.172	7.172	90.0	90.0	90.0
DFT	23.054	7.172	7.172	7.172	90.0	90.0	90.0

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

1	2	3	4	5	6
42.2	48.3	48.3	0.0	0.0	0.0
48.3	42.2	48.3	0.0	0.0	0.0
48.3	48.3	42.2	0.0	0.0	0.0
0.0	0.0	0.0	-9.9	0.0	0.0
0.0	0.0	0.0	0.0	-9.9	0.0
0.0	0.0	0.0	0.0	0.0	-9.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.212	6.455	6.455	8.519	90.0	90.0	120.0
DFT	19.106	6.444	6.444	8.5	90.0	90.0	120.0

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

1	2	3	4	5	6
58.6	49.9	42.2	0.0	0.0	0.0
49.9	58.6	42.2	0.0	0.0	0.0
42.2	42.2	87.7	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	4.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.491	4.618	4.618	15.761	90.0	90.0	111.87
DFT	18.67	4.211	4.211	16.847	90.0	90.0	90.0

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

1	2	3	4	5	6
65.4	53.9	42.7	0.0	0.0	9.5
53.9	89.5	40.9	0.0	0.0	15.1
42.7	40.9	58.9	0.0	0.0	-3.7
0.0	0.0	0.0	-2.7	-6.1	0.0
0.0	0.0	0.0	-6.1	2.2	0.0
9.5	15.1	-3.7	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.136	3.306	3.306	4.051	90.0	90.0	90.0
DFT	22.069	3.297	3.297	4.06	90.0	90.0	90.0

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

1	2	3	4	5	6
65.3	45.6	49.7	0.0	0.0	0.0
45.6	65.3	49.7	0.0	0.0	0.0
49.7	49.7	57.5	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	-4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.377	6.768	6.768	6.768	90.0	90.0	90.0
DFT	19.292	6.758	6.758	6.758	90.0	90.0	90.0

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

1	2	3	4	5	6
37.8	61.7	61.7	0.0	0.0	0.0
61.7	37.8	61.7	0.0	0.0	0.0
61.7	61.7	37.8	0.0	0.0	0.0
0.0	0.0	0.0	-15.2	0.0	0.0
0.0	0.0	0.0	0.0	-15.2	0.0
0.0	0.0	0.0	0.0	0.0	-15.2