gtinv-725 (Li-Be-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	Li
1.0	0.0	Be

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-58745-01-[Fe6Ge6Mg]	-3.47551	-3.45645
icsd-97006-10-[InMg2]	-3.34733	-3.34959
icsd-105521-10-[Al5W]	-3.23973	-3.23759
icsd-107998-10-[MoNi4]	-3.2106	-3.21248
icsd-150584-10-[Fe13Ge3]	-3.19757	-3.22197
icsd-167735-10-[Ru2B3]	-3.18915	-3.18946
icsd-42773-10-[IrGe4]	-3.07396	-3.08336
icsd-420250-01-[LiPd2Tl]	-3.0591	-3.0595
icsd-105191-01-[Al3Ti]	-3.0591	-3.0595
icsd-189695-01-[CuHg2Ti]	-3.0591	-3.05942
icsd-188260-10-[Heusler-AlCu2Mn]	-3.0591	-3.05942
icsd-416747-01-[Al3Zr]	-3.04121	-3.04877
icsd-640726-10-[CuSmP2]	-3.0412	-3.04877
icsd-643301-01-[Au3Cd]	-3.0412	-3.04877
icsd-260285-01-[UCl3]	-2.99709	-2.99773
icsd-104506-01-[Ni3Sn]	-2.99694	-2.9978
icsd-649037-01-[Ni3Ti]	-2.967	-2.96696
icsd-181127-10-[Auricupride-AuCu3]	-2.94744	-2.94797
icsd-69199-01-[U3Si]	-2.94744	-2.9479
icsd-609153-01-[AlPt3]	-2.94744	-2.94793
icsd-99787-10-[Fe3Pt]	-2.94744	-2.94797
icsd-648572-01-[CuInPt2]	-2.94744	-2.94797
icsd-246555-10-[Co2Nd]	-2.91866	-2.91886
icsd-625334-01-[Laves(2H)-MgZn2]	-2.9149	-2.91614
icsd-58471-01-[CuZr2]	-2.84998	-2.84843
icsd-58607-10-[Au2Ti]	-2.84981	-2.84846
icsd-652553-10-[AlCr2-MoSi2]	-2.84946	-2.8485
icsd-648748-10-[Pd4Se]	-2.81434	-2.8183
icsd-69557-10-[CdI2(hP9)]	-2.81357	-2.81407
icsd-155842-10-[Co5Fe11]	-2.80153	-2.80684
icsd-611176-01-[Fe2P]	-2.79914	-2.81202
icsd-161133-10-[Fe2Si(HT)]	-2.75775	-2.75885
icsd-105948-01-[InNi2]	-2.75775	-2.75885
icsd-409859-10-[La2Sb]	-2.74787	-2.74814
icsd-659829-01-[Al2Li3]	-2.74231	-2.74798
icsd-105726-01-[Pd5Ti3]	-2.71349	-2.71666
icsd-610464-10-[PbClF/Cu2Sb]	-2.70006	-2.70003
icsd-16504-01-[CrSi2]	-2.68691	-2.69225
icsd-629406-10-[Cu4Ti3]	-2.67316	-2.66369
icsd-169457-10-[ZrH2]	-2.63902	-2.64244
icsd-629380-10-[Al3Os2]	-2.63878	-2.63796
icsd-103995-01-[Ga3Ti2]	-2.59915	-2.60105
icsd-635642-01-[Hg5Mn2]	-2.5857	-2.59326
icsd-59586-01-[Pd5Th3]	-2.53672	-2.53672
icsd-635208-10-[CoGa3]	-2.52953	-2.54486
icsd-639879-10-[In5In4]	-2.49619	-2.49707
icsd-5258-01-[FeSi2]	-2.48899	-2.48864
icsd-239-10-[Cu3Se2]	-2.44727	-2.44738
icsd-240119-01-[AlLi]	-2.43944	-2.43959
icsd-103775-01-[NaTl]	-2.43936	-2.43961
icsd-611457-01-[NbAs]	-2.43921	-2.43951
icsd-105636-01-[PbU]	-2.43921	-2.43952
icsd-100654-01-[BiSe]	-2.40919	-2.40887
icsd-52294-01-[GeTe(supercell)]	-2.40093	-2.40032
icsd-639037-01-[HgIn]	-2.40093	-2.40032
icsd-659806-01-[GeTe(subcell)]	-2.40093	-2.40032
icsd-618702-01-[ScTe]	-2.40002	-2.39767
icsd-611618-01-[TiAs]	-2.40001	-2.39767
icsd-168897-01-[LaI]	-2.39745	-2.39477
icsd-626692-01-[Nickeline-NiAs]	-2.39745	-2.39477
icsd-659856-01-[LiPt]	-2.3951	-2.39499
icsd-644708-01-[WC]	-2.3951	-2.39499
icsd-639227-10-[Si2U3]	-2.38139	-2.38858
icsd-16606-01-[Nb3Te4]	-2.38017	-2.40382
icsd-655706-10-[Cu2Te(HT)]	-2.37072	-2.36986
icsd-262070-01-[AlLi(hP8)]	-2.35837	-2.33622
icsd-42428-01-[Fe3Pt]	-2.35273	-2.35238
icsd-106325-01-[BiIn]	-2.35263	-2.35258
icsd-108707-01-[HgMn]	-2.35261	-2.35237
icsd-59508-01-[AuCu]	-2.35261	-2.35237
icsd-633467-01-[FeSe(tP2)]	-2.35261	-2.35237
icsd-30446-01-[Fe2B]	-2.34586	-2.34534
icsd-618295-01-[MoC1-x]	-2.34556	-2.34707
icsd-239-01-[Cu3Se2]	-2.32225	-2.32136
icsd-639879-01-[In5In4]	-2.32019	-2.3234
icsd-16606-10-[Nb3Te4]	-2.31773	-2.31946
icsd-629406-01-[Cu4Ti3]	-2.30952	-2.31807
icsd-73839-10-[Ni3S2]	-2.30481	-2.31082
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.30184	-2.3031
icsd-650527-01-[CsCl]	-2.29713	-2.29446
icsd-102712-01-[CoU]	-2.29311	-2.30775
icsd-635060-01-[Fersilicite-FeSi]	-2.23299	-2.2354
icsd-659829-10-[Al2Li3]	-2.2309	-2.25672
icsd-639148-10-[NiHg4]	-2.21589	-2.21814
icsd-108762-10-[Hg4Pt]	-2.21589	-2.21814
icsd-424636-10-[MnGa4]	-2.21589	-2.21815
icsd-103995-10-[Ga3Ti2]	-2.19586	-2.1958
icsd-55492-01-[BaPt]	-2.17236	-2.16849
icsd-629380-01-[Al3Os2]	-2.15837	-2.15289
icsd-106786-10-[Hg2Pt]	-2.15796	-2.16087
icsd-185626-10-[Al3Ni2]	-2.15235	-2.15308
icsd-639227-01-[Si2U3]	-2.14537	-2.13956
icsd-30446-10-[Fe2B]	-2.13726	-2.14297
icsd-59586-10-[Pd5Th3]	-2.11275	-2.11817
icsd-105726-10-[Pd5Ti3]	-2.10877	-2.11178
icsd-185626-01-[Al3Ni2]	-2.10028	-2.09695
icsd-248490-10-[Pt2Si]	-2.0559	-2.05675
icsd-638227-10-[Fluorite-CaF2]	-2.05589	-2.05691
icsd-58471-10-[CuZr2]	-2.05467	-2.05236
icsd-652553-01-[AlCr2-MoSi2]	-2.05411	-2.05238
icsd-58607-01-[Au2Ti]	-2.054	-2.05235
icsd-69557-01-[CdI2(hP9)]	-2.04914	-2.04802
icsd-611176-10-[Fe2P]	-2.03893	-2.07015
icsd-5258-10-[FeSi2]	-2.03107	-2.03133
icsd-16504-10-[CrSi2]	-2.00163	-1.99506
icsd-655706-01-[Cu2Te(HT)]	-1.98725	-2.01826
icsd-635642-10-[Hg5Mn2]	-1.98649	-1.99789
icsd-155842-01-[Co5Fe11]	-1.97605	-1.97972
icsd-105948-10-[InNi2]	-1.96252	-1.96252
icsd-161133-01-[Fe2Si(HT)]	-1.96252	-1.96252
icsd-106786-01-[Hg2Pt]	-1.94531	-1.94272
icsd-416747-10-[Al3Zr]	-1.93016	-1.932
icsd-643301-10-[Au3Cd]	-1.92993	-1.93205
icsd-640726-01-[CuSmP2]	-1.92982	-1.93198
icsd-635208-01-[CoGa3]	-1.90444	-1.89527
icsd-189695-10-[CuHg2Ti]	-1.90213	-1.89861
icsd-188260-01-[Heusler-AlCu2Mn]	-1.90213	-1.89861
icsd-625334-10-[Laves(2H)-MgZn2]	-1.90105	-1.90508
icsd-105191-10-[Al3Ti]	-1.89743	-1.89984
icsd-420250-10-[LiPd2Tl]	-1.89742	-1.89984
icsd-409859-01-[La2Sb]	-1.89688	-1.89745
icsd-104506-10-[Ni3Sn]	-1.89491	-1.88967
icsd-260285-10-[UCl3]	-1.89489	-1.88973
icsd-649037-10-[Ni3Ti]	-1.89202	-1.88849
icsd-610464-01-[PbClF/Cu2Sb]	-1.8899	-1.88755
icsd-609153-10-[AlPt3]	-1.88203	-1.87756
icsd-99787-01-[Fe3Pt]	-1.88202	-1.87754
icsd-648572-10-[CuInPt2]	-1.88201	-1.87754
icsd-181127-01-[Auricupride-AuCu3]	-1.88201	-1.87754
icsd-69199-10-[U3Si]	-1.88184	-1.87749
icsd-107998-01-[MoNi4]	-1.8475	-1.84543
icsd-246555-01-[Co2Nd]	-1.84112	-1.83696
icsd-42472-01-[CoO]	-1.82611	-1.82641
icsd-181788-01-[NaCl]	-1.8261	-1.82637
icsd-150584-01-[Fe13Ge3]	-1.82533	-1.81712
icsd-167735-01-[Ru2B3]	-1.82306	-1.82101
icsd-648748-01-[Pd4Se]	-1.80816	-1.80894
icsd-105521-01-[Al5W]	-1.79495	-1.79568
icsd-42773-01-[IrGe4]	-1.79008	-1.77695
icsd-73839-01-[Ni3S2]	-1.78443	-1.8127
icsd-161109-01-[CoSn]	-1.76737	-1.7713
icsd-97006-01-[InMg2]	-1.72392	-1.72463
icsd-169457-01-[ZrH2]	-1.71235	-1.71204
icsd-248490-01-[Pt2Si]	-1.71234	-1.71201
icsd-638227-01-[Fluorite-CaF2]	-1.71234	-1.712
icsd-424636-01-[MnGa4]	-1.66327	-1.66234
icsd-108762-01-[Hg4Pt]	-1.66327	-1.66234
icsd-639148-01-[NiHg4]	-1.66327	-1.66234
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.62347	-1.62523
icsd-58745-10-[Fe6Ge6Mg]	-1.55765	-1.56467

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.512	5.52	5.52	5.52	90.0	90.0	90.0
DFT	11.804	5.737	5.737	5.737	90.0	90.0	90.0

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

1	2	3	4	5	6
133.4	105.3	105.3	0.0	0.0	0.0
105.3	133.4	105.3	0.0	0.0	0.0
105.3	105.3	133.4	0.0	0.0	0.0
0.0	0.0	0.0	118.3	0.0	0.0
0.0	0.0	0.0	0.0	118.3	0.0
0.0	0.0	0.0	0.0	0.0	118.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.384	4.26	4.26	5.109	90.0	90.0	120.0
DFT	13.754	4.359	4.359	5.015	90.0	90.0	120.0

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

1	2	3	4	5	6
114.7	42.1	40.7	0.0	0.0	0.0
42.1	114.7	40.7	0.0	0.0	0.0
40.7	40.7	169.7	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	36.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.447	2.375	2.375	4.427	90.0	90.0	113.54
DFT	10.855	2.396	2.396	4.366	90.0	90.0	120.0

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

1	2	3	4	5	6
132.5	34.3	-23.3	0.0	0.0	-6.6
34.3	116.3	-4.5	0.0	0.0	-12.0
-23.3	-4.5	177.8	0.0	0.0	21.6
0.0	0.0	0.0	32.2	20.8	0.0
0.0	0.0	0.0	20.8	14.1	0.0
-6.6	-12.0	21.6	0.0	0.0	40.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.671	6.026	6.026	4.316	90.0	90.0	90.0
DFT	15.676	6.261	6.261	3.999	90.0	90.0	90.0

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

1	2	3	4	5	6
37.5	12.4	10.8	0.0	0.0	-19.5
12.4	37.5	10.8	0.0	0.0	19.5
10.8	10.8	36.4	0.0	0.0	0.0
0.0	0.0	0.0	27.2	0.0	0.0
0.0	0.0	0.0	0.0	27.2	0.0
-19.5	19.5	0.0	0.0	0.0	24.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	8.957	5.233	5.233	5.233	90.0	90.0	90.0
DFT	8.958	5.233	5.233	5.233	90.0	90.0	90.0

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

1	2	3	4	5	6
109.0	41.9	41.9	0.0	0.0	0.0
41.9	109.0	41.9	0.0	0.0	0.0
41.9	41.9	109.0	0.0	0.0	0.0
0.0	0.0	0.0	119.4	0.0	0.0
0.0	0.0	0.0	0.0	119.4	0.0
0.0	0.0	0.0	0.0	0.0	119.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.512	2.76	2.76	2.76	90.0	90.0	90.0
DFT	11.245	2.823	2.823	2.823	90.0	90.0	90.0

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

1	2	3	4	5	6
133.4	105.3	105.3	0.0	0.0	0.0
105.3	133.4	105.3	0.0	0.0	0.0
105.3	105.3	133.4	0.0	0.0	0.0
0.0	0.0	0.0	118.3	0.0	0.0
0.0	0.0	0.0	0.0	118.3	0.0
0.0	0.0	0.0	0.0	0.0	118.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.043	3.83	3.83	3.83	90.0	90.0	90.0
DFT	14.831	3.9	3.9	3.9	90.0	90.0	90.0

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

1	2	3	4	5	6
38.5	43.9	43.9	0.0	0.0	0.0
43.9	38.5	43.9	0.0	0.0	0.0
43.9	43.9	38.5	0.0	0.0	0.0
0.0	0.0	0.0	36.8	0.0	0.0
0.0	0.0	0.0	0.0	36.8	0.0
0.0	0.0	0.0	0.0	0.0	36.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.554	4.275	2.392	7.366	90.0	90.0	90.0
DFT	14.686	3.546	3.546	7.009	90.0	90.0	90.0

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

1	2	3	4	5	6
202.8	36.8	84.7	0.0	0.0	0.0
36.8	99.7	43.8	0.0	0.0	0.0
84.7	43.8	203.6	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	59.2	0.0
0.0	0.0	0.0	0.0	0.0	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	8.741	3.736	3.736	10.019	90.0	90.0	90.0
DFT	8.946	3.751	3.751	10.172	90.0	90.0	90.0

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

1	2	3	4	5	6
225.2	-40.4	33.0	0.0	0.0	0.0
-40.4	225.2	33.0	0.0	0.0	0.0
33.0	33.0	153.4	0.0	0.0	0.0
0.0	0.0	0.0	119.0	0.0	0.0
0.0	0.0	0.0	0.0	119.0	0.0
0.0	0.0	0.0	0.0	0.0	35.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.695	4.54	4.54	4.54	90.0	90.0	90.0
DFT	11.571	4.524	4.524	4.524	90.0	90.0	90.0

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

1	2	3	4	5	6
-299.0	214.4	214.4	0.0	0.0	0.0
214.4	-299.0	214.4	0.0	0.0	0.0
214.4	214.4	-299.0	0.0	0.0	0.0
0.0	0.0	0.0	14.9	54978.3	0.0
0.0	0.0	0.0	54978.3	25.6	-54977.2
0.0	0.0	0.0	0.0	-54977.2	14.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.285	7.238	7.238	2.536	90.0	90.0	90.0
DFT	13.287	7.378	7.378	2.441	90.0	90.0	90.0

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

1	2	3	4	5	6
45.1	69.3	20.8	0.0	0.0	0.0
69.3	45.1	20.8	0.0	0.0	0.0
20.8	20.8	68.9	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	46.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.137	6.436	9.457	3.321	90.0	90.0	137.29
DFT	14.927	5.506	5.506	4.549	90.0	90.0	120.0

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

1	2	3	4	5	6
20.3	14.2	17.5	0.0	0.0	-9.0
14.2	17.8	17.6	0.0	0.0	-6.2
17.5	17.6	47.2	0.0	0.0	0.5
0.0	0.0	0.0	21.7	2.6	0.0
0.0	0.0	0.0	2.6	21.3	0.0
-9.0	-6.2	0.5	0.0	0.0	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.446	2.276	11.403	6.552	90.0	90.0	90.0
DFT	9.813	2.232	11.704	6.761	90.0	90.0	90.0

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

1	2	3	4	5	6
155.7	3.2	-14.5	0.0	135973.5	0.0
3.2	147.3	5.3	0.0	102980.7	0.0
-14.5	5.3	159.3	0.0	-80817.7	0.0
0.0	0.0	0.0	75.6	0.0	0.0
135973.5	102980.7	-80817.7	0.0	-179915.8	0.0
0.0	0.0	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.651	3.335	3.335	5.744	90.0	90.0	90.0
DFT	11.253	3.32	3.32	6.124	90.0	90.0	90.0

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

1	2	3	4	5	6
94.6	100.5	84.4	0.0	0.0	0.0
100.5	94.6	84.4	0.0	0.0	0.0
84.4	84.4	149.4	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	68.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.07	4.731	4.731	3.743	90.0	90.0	120.0
DFT	9.32	4.8	4.8	3.737	90.0	90.0	120.0

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

1	2	3	4	5	6
123.8	96.8	38.4	0.0	0.0	0.0
96.8	123.8	38.4	0.0	0.0	0.0
38.4	38.4	288.7	0.0	0.0	0.0
0.0	0.0	0.0	64.1	0.0	0.0
0.0	0.0	0.0	0.0	64.1	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.074	4.7	4.7	7.589	90.0	90.0	120.0
DFT	9.199	4.725	4.725	7.613	90.0	90.0	120.0

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

1	2	3	4	5	6
122.3	121.7	18.0	0.0	0.0	0.0
121.7	122.3	18.0	0.0	0.0	0.0
18.0	18.0	257.1	0.0	0.0	0.0
0.0	0.0	0.0	52.5	0.0	0.0
0.0	0.0	0.0	0.0	52.5	0.0
0.0	0.0	0.0	0.0	0.0	0.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.56	7.364	7.364	2.407	90.0	90.0	120.0
DFT	13.016	7.649	7.649	2.312	90.0	90.0	120.0

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

1	2	3	4	5	6
194.9	84.7	43.3	0.0	0.0	0.0
84.7	194.9	43.3	0.0	0.0	0.0
43.3	43.3	97.0	0.0	0.0	0.0
0.0	0.0	0.0	-35.6	0.0	0.0
0.0	0.0	0.0	0.0	-35.6	0.0
0.0	0.0	0.0	0.0	0.0	55.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.218	6.441	6.441	2.222	90.0	90.0	90.0
DFT	9.306	6.391	6.391	2.278	90.0	90.0	90.0

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

1	2	3	4	5	6
165.0	58.7	45.9	0.0	0.0	7.1
58.7	165.0	45.9	0.0	0.0	-7.1
45.9	45.9	259.2	0.0	0.0	0.0
0.0	0.0	0.0	76.5	0.0	0.0
0.0	0.0	0.0	0.0	76.5	0.0
7.1	-7.1	0.0	0.0	0.0	71.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.288	5.28	4.848	7.429	89.25	91.37	122.99
DFT	13.142	4.959	4.959	7.406	90.0	90.0	120.0

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

1	2	3	4	5	6
40.7	16.4	13.7	0.0	4.2	0.0
16.4	46.7	32.2	0.0	-9.9	0.0
13.7	32.2	64.9	0.0	13.3	0.0
0.0	0.0	0.0	13.6	0.0	-10.3
4.2	-9.9	13.3	0.0	22.7	0.0
0.0	0.0	0.0	-10.3	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.607	4.1	4.1	5.939	90.0	90.0	120.0
DFT	9.814	4.139	4.139	5.955	90.0	90.0	120.0

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

1	2	3	4	5	6
191.8	42.2	-20.6	0.0	0.0	4.6
42.2	136.9	-17.0	0.0	0.0	0.0
-20.6	-17.0	177.3	0.0	0.0	0.0
0.0	0.0	0.0	-194.2	0.0	0.0
0.0	0.0	0.0	0.0	-194.2	0.0
4.6	0.0	0.0	0.0	0.0	50.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	8.957	5.233	5.233	5.233	90.0	90.0	90.0
DFT	8.951	5.232	5.232	5.232	90.0	90.0	90.0

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

1	2	3	4	5	6
109.0	41.9	41.9	0.0	0.0	0.0
41.9	109.0	41.9	0.0	0.0	0.0
41.9	41.9	109.0	0.0	0.0	0.0
0.0	0.0	0.0	119.4	0.0	0.0
0.0	0.0	0.0	0.0	119.4	0.0
0.0	0.0	0.0	0.0	0.0	119.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.446	3.815	3.815	4.496	90.0	90.0	120.0
DFT	9.542	3.816	3.816	4.541	90.0	90.0	120.0

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

1	2	3	4	5	6
175.4	88.4	23.5	0.0	0.0	-0.2
88.4	175.4	23.5	0.0	0.0	0.0
23.5	23.5	319.1	0.0	0.0	0.0
0.0	0.0	0.0	47.3	0.0	0.0
0.0	0.0	0.0	0.0	47.3	0.0
-0.2	0.0	0.0	0.0	0.0	43.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	9.063	3.31	3.31	3.31	90.0	90.0	90.0
DFT	9.152	3.32	3.32	3.32	90.0	90.0	90.0

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

1	2	3	4	5	6
74.2	95.5	95.5	0.0	0.0	0.0
95.5	74.2	95.5	0.0	0.0	0.0
95.5	95.5	74.2	0.0	0.0	0.0
0.0	0.0	0.0	133.4	0.0	0.0
0.0	0.0	0.0	0.0	133.4	0.0
0.0	0.0	0.0	0.0	0.0	133.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.447	2.375	2.375	8.855	90.0	90.0	113.54
DFT	10.853	2.396	2.396	8.732	90.0	90.0	120.0

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

1	2	3	4	5	6
132.5	34.3	-23.3	0.0	0.0	-6.6
34.3	116.3	-4.5	0.0	0.0	-12.0
-23.3	-4.5	177.8	0.0	0.0	21.6
0.0	0.0	0.0	32.2	20.8	0.0
0.0	0.0	0.0	20.8	14.1	0.0
-6.6	-12.0	21.6	0.0	0.0	40.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.747	4.268	4.268	6.036	90.0	90.0	90.0
DFT	14.723	3.927	3.927	7.638	90.0	90.0	90.0

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

1	2	3	4	5	6
153.1	38.3	83.7	0.0	0.0	0.0
38.3	153.1	83.7	0.0	0.0	0.0
83.7	83.7	107.7	0.0	0.0	0.0
0.0	0.0	0.0	57.4	0.0	0.0
0.0	0.0	0.0	0.0	57.4	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	11.045	5.478	9.12	2.254	90.0	101.2	90.0
DFT	10.395	6.371	6.371	2.561	90.0	90.0	90.0

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

1	2	3	4	5	6
102.5	34.1	24.7	0.0	-0.4	0.0
34.1	205.5	-1.7	0.0	8.1	0.0
24.7	-1.7	188.8	0.0	9.8	0.0
0.0	0.0	0.0	11.1	0.0	10.5
-0.4	8.1	9.8	0.0	60.5	0.0
0.0	0.0	0.0	10.5	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.367	4.441	4.441	7.285	90.0	90.0	120.0
DFT	10.326	4.436	4.436	7.272	90.0	90.0	120.0

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

1	2	3	4	5	6
174.1	49.8	48.7	0.0	0.0	0.0
49.8	174.1	48.7	0.0	0.0	0.0
48.7	48.7	174.1	0.0	0.0	0.0
0.0	0.0	0.0	59.9	0.0	0.0
0.0	0.0	0.0	0.0	59.9	0.0
0.0	0.0	0.0	0.0	0.0	62.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.453	4.594	4.594	6.626	90.0	90.0	120.0
DFT	13.4	4.616	4.616	6.536	90.0	90.0	120.0

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

1	2	3	4	5	6
51.9	22.7	-3.3	0.0	0.0	0.0
22.7	51.9	-3.3	0.0	0.0	0.0
-3.3	-3.3	67.8	0.0	0.0	0.0
0.0	0.0	0.0	-44.5	0.0	0.0
0.0	0.0	0.0	0.0	-44.5	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.729	5.558	5.558	5.558	90.0	90.0	90.0
DFT	11.06	5.614	5.614	5.614	90.0	90.0	90.0

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

1	2	3	4	5	6
66.5	-5.5	-5.5	0.0	0.0	0.0
-5.5	66.5	-5.5	0.0	0.0	0.0
-5.5	-5.5	66.5	0.0	0.0	0.0
0.0	0.0	0.0	60.7	0.0	0.0
0.0	0.0	0.0	0.0	60.7	0.0
0.0	0.0	0.0	0.0	0.0	60.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.699	5.572	6.522	9.067	90.0	90.0	125.82
DFT	14.852	5.523	5.523	8.997	90.0	90.0	120.0

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

1	2	3	4	5	6
32.5	-9.9	-6.1	0.0	0.0	-4.7
-9.9	33.1	0.1	0.0	0.0	3.8
-6.1	0.1	36.2	0.0	0.0	-9.2
0.0	0.0	0.0	18.7	-9.5	0.0
0.0	0.0	0.0	-9.5	12.4	0.0
-4.7	3.8	-9.2	0.0	0.0	10.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.319	4.704	4.704	11.801	90.0	90.0	90.0
DFT	14.822	4.594	4.594	11.238	90.0	90.0	90.0

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

1	2	3	4	5	6
80.7	2.6	8.9	0.0	0.0	0.0
2.6	80.7	8.9	0.0	0.0	0.0
8.9	8.9	46.0	0.0	0.0	0.0
0.0	0.0	0.0	15.0	0.0	0.0
0.0	0.0	0.0	0.0	15.0	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	10.473	2.334	2.334	3.844	90.0	90.0	90.0
DFT	11.153	2.333	2.333	4.098	90.0	90.0	90.0

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

1	2	3	4	5	6
149.2	-18.3	8.4	0.0	0.0	0.0
-18.3	149.2	8.4	0.0	0.0	0.0
8.4	8.4	101.1	0.0	0.0	0.0
0.0	0.0	0.0	75.2	0.0	0.0
0.0	0.0	0.0	0.0	75.2	0.0
0.0	0.0	0.0	0.0	0.0	-11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.747	6.036	6.036	6.036	90.0	90.0	90.0
DFT	14.758	6.181	6.181	6.181	90.0	90.0	90.0

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

1	2	3	4	5	6
107.7	83.7	83.7	0.0	0.0	0.0
83.7	107.7	83.7	0.0	0.0	0.0
83.7	83.7	107.7	0.0	0.0	0.0
0.0	0.0	0.0	57.4	0.0	0.0
0.0	0.0	0.0	0.0	57.4	0.0
0.0	0.0	0.0	0.0	0.0	57.4