pair-50 (Al-K-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	Al
1.0	0.0	K

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]	-3.11803	-3.11465
icsd-97006-01-[InMg2]	-2.86832	-2.86936
icsd-42773-01-[IrGe4]	-2.75283	-2.8039
icsd-150584-01-[Fe13Ge3]	-2.65024	-2.65539
icsd-107998-01-[MoNi4]	-2.62099	-2.62032
icsd-648748-01-[Pd4Se]	-2.62098	-2.62035
icsd-167735-01-[Ru2B3]	-2.62075	-2.62011
icsd-260285-10-[UCl3]	-2.58299	-2.58414
icsd-104506-10-[Ni3Sn]	-2.58289	-2.58411
icsd-105521-01-[Al5W]	-2.57856	-2.57838
icsd-643301-10-[Au3Cd]	-2.51777	-2.53792
icsd-416747-10-[Al3Zr]	-2.51735	-2.53792
icsd-640726-01-[CuSmP2]	-2.51734	-2.53792
icsd-610464-01-[PbClF/Cu2Sb]	-2.44496	-2.45226
icsd-409859-01-[La2Sb]	-2.43964	-2.4415
icsd-649037-10-[Ni3Ti]	-2.39375	-2.3869
icsd-625334-10-[Laves(2H)-MgZn2]	-2.3749	-2.37494
icsd-246555-01-[Co2Nd]	-2.36755	-2.36803
icsd-188260-01-[Heusler-AlCu2Mn]	-2.35541	-2.35548
icsd-189695-10-[CuHg2Ti]	-2.35541	-2.35548
icsd-420250-10-[LiPd2Tl]	-2.35538	-2.35511
icsd-105191-10-[Al3Ti]	-2.35537	-2.35511
icsd-155842-01-[Co5Fe11]	-2.31959	-2.34763
icsd-611176-10-[Fe2P]	-2.31444	-2.33614
icsd-659829-10-[Al2Li3]	-2.30901	-2.27109
icsd-652553-01-[AlCr2-MoSi2]	-2.29027	-2.29078
icsd-58471-10-[CuZr2]	-2.29	-2.29086
icsd-58607-01-[Au2Ti]	-2.28812	-2.29101
icsd-99787-01-[Fe3Pt]	-2.28551	-2.28449
icsd-648572-10-[CuInPt2]	-2.28541	-2.28447
icsd-609153-10-[AlPt3]	-2.28541	-2.28412
icsd-69199-10-[U3Si]	-2.28541	-2.28422
icsd-181127-01-[Auricupride-AuCu3]	-2.2854	-2.28447
icsd-16504-10-[CrSi2]	-2.22575	-2.2291
icsd-239-01-[Cu3Se2]	-2.1796	-2.17923
icsd-59586-10-[Pd5Th3]	-2.16954	-2.17062
icsd-639879-01-[In5In4]	-2.15997	-2.1615
icsd-69557-01-[CdI2(hP9)]	-2.1579	-2.15927
icsd-635642-10-[Hg5Mn2]	-2.14878	-2.16784
icsd-103995-10-[Ga3Ti2]	-2.14652	-2.1501
icsd-105726-10-[Pd5Ti3]	-2.12218	-2.12318
icsd-5258-10-[FeSi2]	-2.07928	-2.07724
icsd-629406-01-[Cu4Ti3]	-2.07218	-2.06688
icsd-16606-10-[Nb3Te4]	-2.0409	-2.03675
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.02469	-2.02365
icsd-629380-01-[Al3Os2]	-2.02245	-2.02361
icsd-655706-01-[Cu2Te(HT)]	-2.01016	-2.01015
icsd-161133-01-[Fe2Si(HT)]	-1.95273	-1.95166
icsd-105948-10-[InNi2]	-1.95272	-1.95166
icsd-169457-01-[ZrH2]	-1.9314	-1.93194
icsd-635208-01-[CoGa3]	-1.90116	-1.90113
icsd-185626-01-[Al3Ni2]	-1.88539	-1.88463
icsd-73839-01-[Ni3S2]	-1.87339	-1.87297
icsd-30446-10-[Fe2B]	-1.82278	-1.82224
icsd-105636-01-[PbU]	-1.81306	-1.81287
icsd-611457-01-[NbAs]	-1.81306	-1.81287
icsd-103775-01-[NaTl]	-1.81264	-1.81282
icsd-240119-01-[AlLi]	-1.81246	-1.81279
icsd-618295-01-[MoC1-x]	-1.79563	-1.79588
icsd-659829-01-[Al2Li3]	-1.75214	-1.79263
icsd-102712-01-[CoU]	-1.74632	-1.74873
icsd-16606-01-[Nb3Te4]	-1.7448	-1.76808
icsd-161109-01-[CoSn]	-1.71468	-1.72224
icsd-239-10-[Cu3Se2]	-1.68468	-1.68348
icsd-262070-01-[AlLi(hP8)]	-1.67486	-1.67502
icsd-629406-10-[Cu4Ti3]	-1.66338	-1.66131
icsd-639227-01-[Si2U3]	-1.66038	-1.65975
icsd-106325-01-[BiIn]	-1.64417	-1.64453
icsd-108707-01-[HgMn]	-1.64414	-1.64385
icsd-59508-01-[AuCu]	-1.64414	-1.64385
icsd-633467-01-[FeSe(tP2)]	-1.64413	-1.64385
icsd-42428-01-[Fe3Pt]	-1.64403	-1.64452
icsd-100654-01-[BiSe]	-1.62674	-1.62683
icsd-639148-01-[NiHg4]	-1.61014	-1.6096
icsd-108762-01-[Hg4Pt]	-1.61014	-1.6096
icsd-424636-01-[MnGa4]	-1.61014	-1.6096
icsd-659806-01-[GeTe(subcell)]	-1.59133	-1.59167
icsd-639037-01-[HgIn]	-1.59133	-1.59167
icsd-52294-01-[GeTe(supercell)]	-1.59133	-1.59167
icsd-639879-10-[In5In4]	-1.59101	-1.59335
icsd-611618-01-[TiAs]	-1.59072	-1.59156
icsd-618702-01-[ScTe]	-1.59072	-1.59156
icsd-626692-01-[Nickeline-NiAs]	-1.5899	-1.59158
icsd-168897-01-[LaI]	-1.58984	-1.59158
icsd-55492-01-[BaPt]	-1.58961	-1.58846
icsd-103995-01-[Ga3Ti2]	-1.5894	-1.5923
icsd-659856-01-[LiPt]	-1.58863	-1.58855
icsd-644708-01-[WC]	-1.58862	-1.58855
icsd-106786-01-[Hg2Pt]	-1.58609	-1.58615
icsd-650527-01-[CsCl]	-1.57325	-1.5721
icsd-639227-10-[Si2U3]	-1.56251	-1.56163
icsd-635060-01-[Fersilicite-FeSi]	-1.54767	-1.55208
icsd-611176-01-[Fe2P]	-1.53898	-1.56133
icsd-185626-10-[Al3Ni2]	-1.52177	-1.53044
icsd-248490-01-[Pt2Si]	-1.50067	-1.50095
icsd-638227-01-[Fluorite-CaF2]	-1.50031	-1.50069
icsd-629380-10-[Al3Os2]	-1.49927	-1.49637
icsd-30446-01-[Fe2B]	-1.48933	-1.4849
icsd-105726-01-[Pd5Ti3]	-1.44295	-1.44121
icsd-59586-01-[Pd5Th3]	-1.4393	-1.4379
icsd-73839-10-[Ni3S2]	-1.38748	-1.41226
icsd-655706-10-[Cu2Te(HT)]	-1.36305	-1.36447
icsd-42472-01-[CoO]	-1.36083	-1.35208
icsd-181788-01-[NaCl]	-1.36053	-1.35202
icsd-106786-10-[Hg2Pt]	-1.35579	-1.35003
icsd-58471-01-[CuZr2]	-1.35478	-1.3537
icsd-652553-10-[AlCr2-MoSi2]	-1.35473	-1.35367
icsd-58607-10-[Au2Ti]	-1.35469	-1.35363
icsd-5258-01-[FeSi2]	-1.34017	-1.33947
icsd-635208-10-[CoGa3]	-1.32022	-1.32755
icsd-16504-01-[CrSi2]	-1.31806	-1.32048
icsd-635642-01-[Hg5Mn2]	-1.3127	-1.27666
icsd-105948-01-[InNi2]	-1.31204	-1.31478
icsd-161133-10-[Fe2Si(HT)]	-1.31204	-1.31478
icsd-155842-10-[Co5Fe11]	-1.29112	-1.28635
icsd-610464-10-[PbClF/Cu2Sb]	-1.28855	-1.28722
icsd-409859-10-[La2Sb]	-1.28687	-1.29842
icsd-69557-10-[CdI2(hP9)]	-1.26168	-1.26162
icsd-169457-10-[ZrH2]	-1.25578	-1.25478
icsd-248490-10-[Pt2Si]	-1.25374	-1.25477
icsd-638227-10-[Fluorite-CaF2]	-1.25346	-1.25476
icsd-625334-01-[Laves(2H)-MgZn2]	-1.25029	-1.24843
icsd-188260-10-[Heusler-AlCu2Mn]	-1.21991	-1.19957
icsd-189695-01-[CuHg2Ti]	-1.2199	-1.19957
icsd-104506-01-[Ni3Sn]	-1.2161	-1.21281
icsd-260285-01-[UCl3]	-1.21566	-1.21282
icsd-105191-01-[Al3Ti]	-1.20752	-1.20717
icsd-420250-01-[LiPd2Tl]	-1.20749	-1.20717
icsd-649037-01-[Ni3Ti]	-1.2055	-1.20279
icsd-416747-01-[Al3Zr]	-1.20192	-1.19935
icsd-640726-10-[CuSmP2]	-1.20191	-1.19935
icsd-643301-01-[Au3Cd]	-1.2015	-1.19933
icsd-181127-10-[Auricupride-AuCu3]	-1.19071	-1.19439
icsd-648572-01-[CuInPt2]	-1.19071	-1.19439
icsd-99787-10-[Fe3Pt]	-1.19071	-1.19438
icsd-609153-01-[AlPt3]	-1.19061	-1.1944
icsd-69199-01-[U3Si]	-1.19059	-1.19441
icsd-648748-10-[Pd4Se]	-1.1655	-1.16869
icsd-42773-10-[IrGe4]	-1.15066	-1.14476
icsd-108762-10-[Hg4Pt]	-1.12873	-1.12919
icsd-639148-10-[NiHg4]	-1.12873	-1.12919
icsd-424636-10-[MnGa4]	-1.12872	-1.1292
icsd-107998-10-[MoNi4]	-1.1273	-1.13301
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.1255	-1.12754
icsd-150584-10-[Fe13Ge3]	-1.11739	-1.0992
icsd-167735-10-[Ru2B3]	-1.09519	-1.09925
icsd-246555-10-[Co2Nd]	-1.08765	-1.08857
icsd-105521-10-[Al5W]	-1.05885	-1.05844
icsd-97006-10-[InMg2]	-1.0246	-1.02435
icsd-58745-01-[Fe6Ge6Mg]	-0.88955	-0.84706

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.457	7.955	7.955	7.955	90.0	90.0	90.0
DFT	32.072	8.006	8.006	8.006	90.0	90.0	90.0

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

1	2	3	4	5	6
16.6	18.2	18.2	0.0	0.0	0.0
18.2	16.6	18.2	0.0	0.0	0.0
18.2	18.2	16.6	0.0	0.0	0.0
0.0	0.0	0.0	6.7	0.0	0.0
0.0	0.0	0.0	0.0	6.7	0.0
0.0	0.0	0.0	0.0	0.0	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.706	8.652	8.125	6.136	90.0	90.0	159.9
DFT	26.99	5.374	5.374	6.475	90.0	90.0	120.0

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

1	2	3	4	5	6
66.0	14.3	26.2	0.0	0.0	-10.3
14.3	64.6	13.3	0.0	0.0	9.8
26.2	13.3	79.6	0.0	0.0	-5.4
0.0	0.0	0.0	25.7	-1.6	0.0
0.0	0.0	0.0	-1.6	29.5	0.0
-10.3	9.8	-5.4	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.652	3.886	4.987	5.212	90.0	90.0	141.19
DFT	31.829	3.486	3.486	6.05	90.0	90.0	120.0

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

1	2	3	4	5	6
18.8	3.5	12.5	0.0	0.0	0.0
3.5	44.4	9.7	0.0	0.0	0.0
12.5	9.7	27.7	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.782	6.703	6.703	5.071	90.0	90.0	90.0
DFT	22.717	6.688	6.688	5.078	90.0	90.0	90.0

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

1	2	3	4	5	6
71.0	18.6	27.1	0.0	0.0	0.0
18.6	71.0	27.1	0.0	0.0	0.0
27.1	27.1	64.2	0.0	0.0	0.0
0.0	0.0	0.0	-13.0	0.0	0.0
0.0	0.0	0.0	0.0	-13.0	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.288	5.608	5.608	10.247	90.0	90.0	90.0
DFT	47.001	5.774	5.774	11.28	90.0	90.0	90.0

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

1	2	3	4	5	6
29.7	19.4	16.2	0.0	0.0	0.0
19.4	29.7	16.2	0.0	0.0	0.0
16.2	16.2	28.1	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.169	4.088	4.088	4.088	90.0	90.0	90.0
DFT	35.295	4.133	4.133	4.133	90.0	90.0	90.0

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

1	2	3	4	5	6
32.8	30.4	30.4	0.0	0.0	0.0
30.4	32.8	30.4	0.0	0.0	0.0
30.4	30.4	32.8	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	20.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.871	4.571	4.571	4.571	90.0	90.0	90.0
DFT	23.294	4.533	4.533	4.533	90.0	90.0	90.0

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

1	2	3	4	5	6
36.4	6.7	6.7	0.0	0.0	0.0
6.7	36.4	6.7	0.0	0.0	0.0
6.7	6.7	36.4	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	24.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.01	4.335	4.335	9.584	90.0	90.0	90.0
DFT	29.006	4.422	4.422	8.902	90.0	90.0	90.0

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

1	2	3	4	5	6
36.8	14.9	11.7	0.0	0.0	0.0
14.9	36.8	11.7	0.0	0.0	0.0
11.7	11.7	26.3	0.0	0.0	0.0
0.0	0.0	0.0	10.8	0.0	0.0
0.0	0.0	0.0	0.0	10.8	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.303	5.568	5.568	21.314	90.0	90.0	90.0
DFT	47.388	5.749	5.749	22.939	90.0	90.0	90.0

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

1	2	3	4	5	6
24.3	15.1	13.5	0.0	0.0	0.0
15.1	24.3	13.5	0.0	0.0	0.0
13.5	13.5	24.8	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	17.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.702	6.586	6.586	6.586	90.0	90.0	90.0
DFT	36.358	6.626	6.626	6.626	90.0	90.0	90.0

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

1	2	3	4	5	6
-151863.5	-23415.6	-37831.8	50048.2	0.0	0.0
-23415.6	34192.7	997.9	26714.9	2678.1	10719.9
-37831.8	997.9	20945.0	23079.2	0.0	23078.1
50048.2	26714.9	23079.2	-292492.6	0.0	0.0
0.0	2678.1	0.0	0.0	-292492.6	0.0
0.0	10719.9	23078.1	0.0	0.0	-292492.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.651	11.978	6.499	4.451	90.0	90.0	90.0
DFT	33.736	10.671	10.671	2.963	90.0	90.0	90.0

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

1	2	3	4	5	6
31.1	9.5	7.5	0.0	0.0	0.0
9.5	24.3	6.5	0.0	0.0	0.0
7.5	6.5	53.0	0.0	0.0	0.0
0.0	0.0	0.0	8.5	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	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.75	7.94	7.028	4.596	90.0	90.0	116.27
DFT	29.073	7.628	7.628	4.616	90.0	90.0	120.0

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

1	2	3	4	5	6
21.5	7.2	15.7	0.0	0.0	1.6
7.2	15.4	14.3	0.0	0.0	2.3
15.7	14.3	78.6	0.0	0.0	0.9
0.0	0.0	0.0	12.8	0.4	0.0
0.0	0.0	0.0	0.4	13.3	0.0
1.6	2.3	0.9	0.0	0.0	5.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.681	4.367	14.804	13.277	90.0	90.0	90.0
DFT	56.096	4.446	15.771	14.399	90.0	90.0	90.0

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

1	2	3	4	5	6
22.8	3.9	2.3	0.0	0.0	0.0
3.9	10.1	-1.6	0.0	0.0	0.0
2.3	-1.6	5.9	-0.6	0.0	0.0
0.0	0.0	-0.6	17481.9	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.698	5.198	5.198	9.483	90.0	90.0	90.0
DFT	47.193	5.314	5.314	10.027	90.0	90.0	90.0

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

1	2	3	4	5	6
20.5	17.4	9.5	0.0	0.0	0.0
17.4	20.5	9.5	0.0	0.0	0.0
9.5	9.5	22.9	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	55.044	9.02	9.02	6.25	90.0	90.0	120.0
DFT	48.085	8.246	8.246	6.533	90.0	90.0	120.0

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

1	2	3	4	5	6
12.4	6.1	8.3	0.0	0.0	0.0
6.1	12.4	8.3	0.0	0.0	0.0
8.3	8.3	23.3	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	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.045	8.831	8.831	12.804	90.0	90.0	120.0
DFT	47.804	8.197	8.197	13.145	90.0	90.0	120.0

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

1	2	3	4	5	6
12.3	2.4	4.8	0.0	0.0	0.0
2.4	12.3	4.8	0.0	0.0	0.0
4.8	4.8	10.7	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.817	3.033	13.002	12.696	90.0	90.0	90.0
DFT	27.553	3.023	12.863	12.755	90.0	90.0	90.0

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

1	2	3	4	5	6
30.7	8.5	-6.9	0.0	0.0	0.0
8.5	57.7	15.3	0.0	0.0	0.0
-6.9	15.3	65.4	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	57.561	11.617	11.617	4.265	90.0	90.0	90.0
DFT	50.586	9.344	9.344	5.793	90.0	90.0	90.0

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

1	2	3	4	5	6
5.4	2.7	0.8	0.0	0.0	1.3
2.7	5.4	0.8	0.0	0.0	-1.3
0.8	0.8	5.7	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
1.3	-1.3	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.062	6.074	6.074	9.413	90.0	90.0	120.0
DFT	25.175	6.199	6.199	9.079	90.0	90.0	120.0

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

1	2	3	4	5	6
36.5	4.2	14.4	0.0	0.0	0.0
4.2	36.5	14.4	0.0	0.0	0.0
14.4	14.4	72.9	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.032	6.65	6.65	9.876	90.0	90.0	120.0
DFT	42.397	6.69	6.69	9.845	90.0	90.0	120.0

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

1	2	3	4	5	6
12.8	4.8	3.7	0.0	0.0	0.0
4.8	12.8	3.7	0.0	0.0	0.0
3.7	3.7	25.4	0.0	0.0	0.0
0.0	0.0	0.0	-4.9	0.0	0.0
0.0	0.0	0.0	0.0	-4.9	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	65.268	10.145	10.145	10.145	90.0	90.0	90.0
DFT	46.897	9.087	9.087	9.087	90.0	90.0	90.0

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

1	2	3	4	5	6
7.7	0.3	0.3	0.0	0.0	0.0
0.3	7.7	0.3	0.0	0.0	0.0
0.3	0.3	7.7	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
0.0	0.0	0.0	0.0	0.0	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.875	6.347	6.347	7.546	90.0	90.0	120.0
DFT	44.042	6.307	6.307	7.67	90.0	90.0	120.0

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

1	2	3	4	5	6
8.2	7.7	-3.0	0.0	0.0	0.0
7.7	8.2	-3.0	0.0	0.0	0.0
-3.0	-3.0	9.5	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	0.0
0.0	0.0	0.0	0.0	0.0	0.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	42.197	5.526	5.526	5.526	90.0	90.0	90.0
DFT	47.815	5.762	5.762	5.762	90.0	90.0	90.0

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

1	2	3	4	5	6
17.8	12.0	12.0	0.0	0.0	0.0
12.0	17.8	12.0	0.0	0.0	0.0
12.0	12.0	17.8	0.0	0.0	0.0
0.0	0.0	0.0	12.1	0.0	0.0
0.0	0.0	0.0	0.0	12.1	0.0
0.0	0.0	0.0	0.0	0.0	12.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.652	3.886	4.987	10.424	90.0	90.0	141.19
DFT	31.665	3.479	3.479	12.083	90.0	90.0	120.0

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

1	2	3	4	5	6
18.8	3.5	12.5	0.0	0.0	0.0
3.5	44.4	9.7	0.0	0.0	0.0
12.5	9.7	27.7	0.0	0.0	0.0
0.0	0.0	0.0	10.2	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	3.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.458	5.027	5.027	7.109	90.0	90.0	90.0
DFT	22.504	5.013	5.013	7.163	90.0	90.0	90.0

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

1	2	3	4	5	6
71.7	30.6	42.6	0.0	0.0	0.0
30.6	71.7	42.6	0.0	0.0	0.0
42.6	42.6	59.7	0.0	0.0	0.0
0.0	0.0	0.0	20.5	0.0	0.0
0.0	0.0	0.0	0.0	20.5	0.0
0.0	0.0	0.0	0.0	0.0	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	38.955	8.327	8.327	5.618	90.0	90.0	90.0
DFT	44.944	8.823	8.823	5.773	90.0	90.0	90.0

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

1	2	3	4	5	6
24.6	20.8	13.4	0.0	0.0	0.0
20.8	24.6	13.4	0.0	0.0	0.0
13.4	13.4	16.7	0.0	0.0	0.0
0.0	0.0	0.0	7.0	0.0	0.0
0.0	0.0	0.0	0.0	7.0	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	66.562	9.227	9.227	10.834	90.0	90.0	120.0
DFT	46.893	8.413	8.413	9.18	90.0	90.0	120.0

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

1	2	3	4	5	6
11.2	5.9	3.9	0.0	0.0	0.0
5.9	11.2	3.9	0.0	0.0	0.0
3.9	3.9	7.6	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	2.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.245	7.548	7.451	6.575	87.06	95.81	120.43
DFT	38.878	8.004	8.004	6.307	90.0	90.0	120.0

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

1	2	3	4	5	6
14.9	8.7	9.5	0.0	0.0	0.0
8.7	20.1	4.8	0.0	0.7	0.0
9.5	4.8	37.9	0.0	-0.8	0.0
0.0	0.0	0.0	3.6	0.0	1.1
0.0	0.7	-0.8	0.0	5.6	0.0
0.0	0.0	0.0	1.1	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.245	7.763	7.763	7.763	90.0	90.0	90.0
DFT	28.725	7.717	7.717	7.717	90.0	90.0	90.0

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

1	2	3	4	5	6
41.1	21.0	21.0	0.0	0.0	0.0
21.0	41.1	21.0	0.0	0.0	0.0
21.0	21.0	41.1	0.0	0.0	0.0
0.0	0.0	0.0	8.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.023	7.708	7.708	8.713	90.0	90.0	120.0
DFT	26.131	7.315	7.315	9.023	90.0	90.0	120.0

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

1	2	3	4	5	6
11.2	3.3	14.4	0.0	0.0	0.0
3.3	11.2	14.4	0.0	0.0	0.0
14.4	14.4	38.3	0.0	0.0	0.0
0.0	0.0	0.0	17.2	0.0	0.0
0.0	0.0	0.0	0.0	17.2	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.217	3.943	3.943	29.045	90.0	90.0	90.0
DFT	28.357	3.856	3.856	30.522	90.0	90.0	90.0

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

1	2	3	4	5	6
28.2	30.5	13.2	0.0	0.0	0.0
30.5	28.2	13.2	0.0	0.0	0.0
13.2	13.2	40.1	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.935	3.274	3.274	5.397	90.0	90.0	90.0
DFT	31.495	3.296	3.296	5.798	90.0	90.0	90.0

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

1	2	3	4	5	6
31.3	29.9	7.4	0.0	0.0	0.0
29.9	31.3	7.4	0.0	0.0	0.0
7.4	7.4	26.3	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.458	7.109	7.109	7.109	90.0	90.0	90.0
DFT	22.556	7.12	7.12	7.12	90.0	90.0	90.0

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

1	2	3	4	5	6
59.7	42.6	42.6	0.0	0.0	0.0
42.6	59.7	42.6	0.0	0.0	0.0
42.6	42.6	59.7	0.0	0.0	0.0
0.0	0.0	0.0	20.5	0.0	0.0
0.0	0.0	0.0	0.0	20.5	0.0
0.0	0.0	0.0	0.0	0.0	20.5