pair-49 (Na-Mg-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	Na
1.0	0.0	Mg

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]	-1.39886	-1.39773
icsd-58745-01-[Fe6Ge6Mg]	-1.39144	-1.39632
icsd-167735-10-[Ru2B3]	-1.37572	-1.37923
icsd-105521-10-[Al5W]	-1.37096	-1.37346
icsd-150584-10-[Fe13Ge3]	-1.35364	-1.35652
icsd-107998-10-[MoNi4]	-1.3501	-1.34749
icsd-189695-01-[CuHg2Ti]	-1.31883	-1.3199
icsd-188260-10-[Heusler-AlCu2Mn]	-1.31883	-1.3199
icsd-105191-01-[Al3Ti]	-1.31883	-1.31973
icsd-420250-01-[LiPd2Tl]	-1.31883	-1.31973
icsd-260285-01-[UCl3]	-1.3124	-1.31909
icsd-104506-01-[Ni3Sn]	-1.31239	-1.31924
icsd-416747-01-[Al3Zr]	-1.31079	-1.30829
icsd-640726-10-[CuSmP2]	-1.31079	-1.30829
icsd-643301-01-[Au3Cd]	-1.31078	-1.30828
icsd-649037-01-[Ni3Ti]	-1.31045	-1.31145
icsd-648572-01-[CuInPt2]	-1.30857	-1.30637
icsd-99787-10-[Fe3Pt]	-1.30857	-1.30637
icsd-181127-10-[Auricupride-AuCu3]	-1.30857	-1.30637
icsd-69199-01-[U3Si]	-1.30857	-1.30614
icsd-609153-01-[AlPt3]	-1.30857	-1.30625
icsd-69557-10-[CdI2(hP9)]	-1.2945	-1.29338
icsd-625334-01-[Laves(2H)-MgZn2]	-1.29372	-1.29543
icsd-246555-10-[Co2Nd]	-1.29329	-1.29271
icsd-652553-10-[AlCr2-MoSi2]	-1.28868	-1.29018
icsd-58607-10-[Au2Ti]	-1.28865	-1.29017
icsd-58471-01-[CuZr2]	-1.2885	-1.29016
icsd-155842-10-[Co5Fe11]	-1.27745	-1.27555
icsd-611176-01-[Fe2P]	-1.27466	-1.27665
icsd-105726-01-[Pd5Ti3]	-1.26375	-1.26458
icsd-629406-10-[Cu4Ti3]	-1.25623	-1.25681
icsd-629380-10-[Al3Os2]	-1.24811	-1.24893
icsd-659829-01-[Al2Li3]	-1.24298	-1.25332
icsd-42773-10-[IrGe4]	-1.24105	-1.25032
icsd-103995-01-[Ga3Ti2]	-1.23317	-1.234
icsd-16504-01-[CrSi2]	-1.22571	-1.22664
icsd-161133-10-[Fe2Si(HT)]	-1.22413	-1.23163
icsd-105948-01-[InNi2]	-1.22413	-1.23163
icsd-409859-10-[La2Sb]	-1.21165	-1.21083
icsd-610464-10-[PbClF/Cu2Sb]	-1.20819	-1.20957
icsd-103775-01-[NaTl]	-1.20803	-1.20781
icsd-240119-01-[AlLi]	-1.20803	-1.20783
icsd-105636-01-[PbU]	-1.20793	-1.20779
icsd-611457-01-[NbAs]	-1.20792	-1.20778
icsd-100654-01-[BiSe]	-1.20624	-1.20592
icsd-659856-01-[LiPt]	-1.19829	-1.19815
icsd-644708-01-[WC]	-1.19829	-1.19815
icsd-168897-01-[LaI]	-1.19806	-1.19723
icsd-626692-01-[Nickeline-NiAs]	-1.19806	-1.19723
icsd-611618-01-[TiAs]	-1.19799	-1.19724
icsd-618702-01-[ScTe]	-1.19798	-1.19724
icsd-52294-01-[GeTe(supercell)]	-1.19794	-1.19734
icsd-639037-01-[HgIn]	-1.19794	-1.19734
icsd-659806-01-[GeTe(subcell)]	-1.19794	-1.19734
icsd-629406-01-[Cu4Ti3]	-1.19615	-1.19518
icsd-639879-10-[In5In4]	-1.18961	-1.19483
icsd-106325-01-[BiIn]	-1.18722	-1.18589
icsd-42428-01-[Fe3Pt]	-1.18722	-1.18628
icsd-108707-01-[HgMn]	-1.18711	-1.1861
icsd-59508-01-[AuCu]	-1.18711	-1.1861
icsd-633467-01-[FeSe(tP2)]	-1.18711	-1.1861
icsd-648748-10-[Pd4Se]	-1.18677	-1.18598
icsd-239-10-[Cu3Se2]	-1.18458	-1.18724
icsd-639879-01-[In5In4]	-1.18439	-1.18543
icsd-239-01-[Cu3Se2]	-1.18033	-1.17894
icsd-16606-10-[Nb3Te4]	-1.17608	-1.17902
icsd-59586-01-[Pd5Th3]	-1.16852	-1.17272
icsd-659829-10-[Al2Li3]	-1.16739	-1.17134
icsd-635642-01-[Hg5Mn2]	-1.16654	-1.16662
icsd-103995-10-[Ga3Ti2]	-1.16038	-1.15843
icsd-5258-01-[FeSi2]	-1.15831	-1.15715
icsd-618295-01-[MoC1-x]	-1.158	-1.16114
icsd-102712-01-[CoU]	-1.15583	-1.15845
icsd-650527-01-[CsCl]	-1.15237	-1.14999
icsd-58607-01-[Au2Ti]	-1.14695	-1.14551
icsd-58471-10-[CuZr2]	-1.14694	-1.14551
icsd-652553-01-[AlCr2-MoSi2]	-1.14684	-1.14545
icsd-262070-01-[AlLi(hP8)]	-1.14534	-1.1459
icsd-69557-01-[CdI2(hP9)]	-1.14395	-1.14498
icsd-655706-10-[Cu2Te(HT)]	-1.14181	-1.14123
icsd-629380-01-[Al3Os2]	-1.13442	-1.13521
icsd-611176-10-[Fe2P]	-1.13208	-1.1302
icsd-105726-10-[Pd5Ti3]	-1.13075	-1.13067
icsd-30446-10-[Fe2B]	-1.12854	-1.12598
icsd-59586-10-[Pd5Th3]	-1.1226	-1.12784
icsd-639227-01-[Si2U3]	-1.12146	-1.12365
icsd-635060-01-[Fersilicite-FeSi]	-1.11649	-1.11997
icsd-5258-10-[FeSi2]	-1.11616	-1.11728
icsd-155842-01-[Co5Fe11]	-1.11572	-1.11814
icsd-105191-10-[Al3Ti]	-1.11557	-1.11436
icsd-420250-10-[LiPd2Tl]	-1.11556	-1.11436
icsd-167735-01-[Ru2B3]	-1.1131	-1.11497
icsd-416747-10-[Al3Zr]	-1.11276	-1.11247
icsd-640726-01-[CuSmP2]	-1.11275	-1.11246
icsd-643301-10-[Au3Cd]	-1.11264	-1.11236
icsd-188260-01-[Heusler-AlCu2Mn]	-1.11249	-1.11351
icsd-189695-10-[CuHg2Ti]	-1.11249	-1.11351
icsd-104506-10-[Ni3Sn]	-1.11202	-1.11342
icsd-260285-10-[UCl3]	-1.11202	-1.11347
icsd-649037-10-[Ni3Ti]	-1.11137	-1.11281
icsd-639227-10-[Si2U3]	-1.11087	-1.10932
icsd-609153-10-[AlPt3]	-1.11068	-1.11059
icsd-648572-10-[CuInPt2]	-1.11068	-1.11048
icsd-181127-01-[Auricupride-AuCu3]	-1.11068	-1.11048
icsd-99787-01-[Fe3Pt]	-1.11067	-1.11048
icsd-69199-10-[U3Si]	-1.11055	-1.11046
icsd-107998-01-[MoNi4]	-1.10953	-1.10932
icsd-635642-10-[Hg5Mn2]	-1.1077	-1.11573
icsd-105521-01-[Al5W]	-1.10465	-1.10426
icsd-150584-01-[Fe13Ge3]	-1.10458	-1.1059
icsd-16504-10-[CrSi2]	-1.10242	-1.10617
icsd-30446-01-[Fe2B]	-1.10002	-1.09945
icsd-161133-01-[Fe2Si(HT)]	-1.09947	-1.09756
icsd-105948-10-[InNi2]	-1.09947	-1.09756
icsd-97006-01-[InMg2]	-1.09671	-1.09694
icsd-16606-01-[Nb3Te4]	-1.09113	-1.08943
icsd-185626-01-[Al3Ni2]	-1.08058	-1.08411
icsd-42773-01-[IrGe4]	-1.06666	-1.06862
icsd-648748-01-[Pd4Se]	-1.06291	-1.06289
icsd-655706-01-[Cu2Te(HT)]	-1.05425	-1.05428
icsd-635208-01-[CoGa3]	-1.05351	-1.05838
icsd-625334-10-[Laves(2H)-MgZn2]	-1.05179	-1.0536
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.05006	-1.04993
icsd-635208-10-[CoGa3]	-1.04942	-1.05563
icsd-409859-01-[La2Sb]	-1.04345	-1.04933
icsd-610464-01-[PbClF/Cu2Sb]	-1.04269	-1.0495
icsd-73839-10-[Ni3S2]	-1.04073	-1.044
icsd-246555-01-[Co2Nd]	-1.03977	-1.03848
icsd-185626-10-[Al3Ni2]	-1.03524	-1.02906
icsd-106786-01-[Hg2Pt]	-1.03409	-1.04089
icsd-58745-10-[Fe6Ge6Mg]	-1.02344	-1.0294
icsd-55492-01-[BaPt]	-1.01232	-1.01245
icsd-106786-10-[Hg2Pt]	-0.9686	-0.96536
icsd-638227-01-[Fluorite-CaF2]	-0.9681	-0.96347
icsd-248490-01-[Pt2Si]	-0.96809	-0.96338
icsd-169457-01-[ZrH2]	-0.96808	-0.96336
icsd-639148-01-[NiHg4]	-0.96278	-0.9642
icsd-108762-01-[Hg4Pt]	-0.96278	-0.9642
icsd-424636-01-[MnGa4]	-0.96278	-0.9642
icsd-169457-10-[ZrH2]	-0.95191	-0.9514
icsd-638227-10-[Fluorite-CaF2]	-0.95187	-0.95114
icsd-248490-10-[Pt2Si]	-0.95187	-0.95133
icsd-73839-01-[Ni3S2]	-0.94299	-0.9528
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-0.93289	-0.93284
icsd-42472-01-[CoO]	-0.92984	-0.92475
icsd-181788-01-[NaCl]	-0.92983	-0.92505
icsd-161109-01-[CoSn]	-0.92702	-0.92592
icsd-639148-10-[NiHg4]	-0.90819	-0.9079
icsd-108762-10-[Hg4Pt]	-0.90819	-0.9079
icsd-424636-10-[MnGa4]	-0.90819	-0.9079

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.462	7.694	7.694	7.694	90.0	90.0	90.0
DFT	29.09	7.75	7.75	7.75	90.0	90.0	90.0

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

1	2	3	4	5	6
14.8	17.4	17.4	0.0	0.0	0.0
17.4	14.8	17.4	0.0	0.0	0.0
17.4	17.4	14.8	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.988	5.641	5.641	6.746	90.0	90.0	120.0
DFT	31.749	5.688	5.688	6.799	90.0	90.0	120.0

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

1	2	3	4	5	6
23.5	11.1	5.5	0.0	0.0	0.0
11.1	23.5	5.5	0.0	0.0	0.0
5.5	5.5	33.8	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	3.1	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.411	3.321	3.321	5.741	90.0	90.0	120.0
DFT	27.699	3.333	3.333	5.76	90.0	90.0	120.0

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

1	2	3	4	5	6
36.0	23.2	13.7	0.0	0.0	0.0
23.2	36.0	13.7	0.0	0.0	0.0
13.7	13.7	36.0	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.503	7.959	7.959	5.132	90.0	90.0	90.0
DFT	33.092	8.086	8.086	5.062	90.0	90.0	90.0

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

1	2	3	4	5	6
15.7	7.7	9.6	0.0	0.0	-3.7
7.7	15.7	9.6	0.0	0.0	3.7
9.6	9.6	13.5	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
-3.7	3.7	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.868	5.201	5.201	7.355	90.0	90.0	90.0
DFT	24.89	5.185	5.185	7.407	90.0	90.0	90.0

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

1	2	3	4	5	6
47.3	3.1	24.0	0.0	0.0	0.0
3.1	47.3	24.0	0.0	0.0	0.0
24.0	24.0	26.3	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	1.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.284	3.839	3.839	3.839	90.0	90.0	90.0
DFT	28.597	3.853	3.853	3.853	90.0	90.0	90.0

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

1	2	3	4	5	6
16.0	18.0	18.0	0.0	0.0	0.0
18.0	16.0	18.0	0.0	0.0	0.0
18.0	18.0	16.0	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	15.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.863	5.032	5.032	5.032	90.0	90.0	90.0
DFT	32.289	5.055	5.055	5.055	90.0	90.0	90.0

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

1	2	3	4	5	6
14.9	12.1	12.1	0.0	0.0	0.0
12.1	14.9	12.1	0.0	0.0	0.0
12.1	12.1	14.9	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.0	3.311	5.61	9.69	90.0	90.0	90.0
DFT	33.616	4.738	4.738	8.984	90.0	90.0	90.0

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

1	2	3	4	5	6
29.6	5.7	6.2	0.0	0.0	0.0
5.7	23.1	7.4	0.0	0.0	0.0
6.2	7.4	23.1	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	-1106.2	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.191	4.716	4.716	18.126	90.0	90.0	90.0
DFT	25.235	4.665	4.665	18.555	90.0	90.0	90.0

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

1	2	3	4	5	6
38.1	23.9	27.3	0.0	0.0	0.0
23.9	38.1	27.3	0.0	0.0	0.0
27.3	27.3	33.2	0.0	0.0	0.0
0.0	0.0	0.0	20.2	0.0	0.0
0.0	0.0	0.0	0.0	20.2	0.0
0.0	0.0	0.0	0.0	0.0	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.831	6.133	6.133	6.133	90.0	90.0	90.0
DFT	29.223	6.16	6.16	6.16	90.0	90.0	90.0

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

1	2	3	4	5	6
-55.9	50.0	50.1	0.0	0.0	0.0
50.0	-55.8	50.0	0.0	0.0	0.0
50.1	50.0	-55.9	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	2.5	0.0
0.0	0.0	0.0	0.0	0.0	-1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.066	9.478	9.478	3.458	90.0	90.0	90.0
DFT	31.647	9.481	9.481	3.521	90.0	90.0	90.0

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

1	2	3	4	5	6
13.2	16.7	9.4	0.0	0.0	0.0
16.7	13.2	9.4	0.0	0.0	0.0
9.4	9.4	24.1	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.887	7.127	7.127	5.799	90.0	90.0	120.0
DFT	32.442	7.17	7.17	5.83	90.0	90.0	120.0

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

1	2	3	4	5	6
18.7	12.6	6.7	0.0	0.0	0.0
12.6	18.7	6.7	0.0	0.0	0.0
6.7	6.7	23.5	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.18	3.222	15.869	9.216	90.0	90.0	90.0
DFT	26.114	3.2	15.856	9.264	90.0	90.0	90.0

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

1	2	3	4	5	6
43.2	13.9	13.5	0.0	0.0	0.0
13.9	41.5	20.8	0.0	0.0	0.0
13.5	20.8	44.4	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	5.3	0.0
0.0	0.0	0.0	0.0	0.0	4.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.611	3.256	5.309	9.238	90.0	90.0	90.0
DFT	29.111	4.562	4.562	8.393	90.0	90.0	90.0

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

1	2	3	4	5	6
36.0	12.1	11.7	0.0	0.0	0.0
12.1	47.2	18.9	0.0	0.0	0.0
11.7	18.9	42.4	0.0	0.0	0.0
0.0	0.0	0.0	12.2	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	7.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.271	6.612	6.612	5.339	90.0	90.0	120.0
DFT	25.311	6.646	6.646	5.294	90.0	90.0	120.0

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

1	2	3	4	5	6
42.1	25.1	16.9	0.0	0.0	0.0
25.1	42.1	16.9	0.0	0.0	0.0
16.9	16.9	52.2	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	8.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.272	6.599	6.599	10.721	90.0	90.0	120.0
DFT	25.279	6.615	6.615	10.672	90.0	90.0	120.0

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

1	2	3	4	5	6
44.5	25.5	17.4	0.0	0.0	0.0
25.5	44.5	17.4	0.0	0.0	0.0
17.4	17.4	53.3	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.956	9.679	9.679	3.323	90.0	90.0	120.0
DFT	31.007	9.804	9.804	3.352	90.0	90.0	120.0

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

1	2	3	4	5	6
22.2	7.5	5.8	0.0	0.0	0.0
7.5	22.2	5.8	0.0	0.0	0.0
5.8	5.8	27.7	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	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.715	7.22	7.22	4.741	90.0	90.0	90.0
DFT	24.719	7.215	7.215	4.748	90.0	90.0	90.0

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

1	2	3	4	5	6
45.3	23.4	27.0	0.0	0.0	-9.3
23.4	45.3	27.0	0.0	0.0	9.3
27.0	27.0	41.6	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	18.4	0.0
-9.3	9.3	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.772	5.988	5.988	11.505	90.0	90.0	120.0
DFT	30.487	6.563	6.563	9.808	90.0	90.0	120.0

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

1	2	3	4	5	6
19.1	15.8	5.9	0.0	0.0	0.0
15.8	19.0	5.9	0.0	0.0	0.0
5.9	5.9	26.3	0.0	0.0	0.0
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
0.0	0.0	0.0	0.0	0.0	1.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.083	5.704	5.704	8.331	90.0	90.0	120.0
DFT	26.486	5.718	5.718	8.419	90.0	90.0	120.0

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

1	2	3	4	5	6
39.9	18.3	8.7	0.0	0.0	0.0
18.3	39.9	8.7	0.0	0.0	0.0
8.7	8.7	52.3	0.0	0.0	0.0
0.0	0.0	0.0	-21.2	0.0	0.0
0.0	0.0	0.0	0.0	-21.2	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.868	7.355	7.355	7.355	90.0	90.0	90.0
DFT	24.93	7.361	7.361	7.361	90.0	90.0	90.0

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

1	2	3	4	5	6
26.3	24.0	24.0	0.0	0.0	0.0
24.0	26.3	24.0	0.0	0.0	0.0
24.0	24.0	26.3	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	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.669	5.282	5.282	6.375	90.0	90.0	120.0
DFT	26.015	5.32	5.32	6.369	90.0	90.0	120.0

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

1	2	3	4	5	6
34.8	17.6	8.9	0.0	0.0	0.0
17.6	34.8	8.9	0.0	0.0	0.0
8.9	8.9	58.3	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	8.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.273	4.658	4.658	4.658	90.0	90.0	90.0
DFT	25.372	4.665	4.665	4.665	90.0	90.0	90.0

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

1	2	3	4	5	6
36.9	26.6	26.6	0.0	0.0	0.0
26.6	36.9	26.6	0.0	0.0	0.0
26.6	26.6	36.9	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	18.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.455	3.319	3.319	11.511	90.0	90.0	120.0
DFT	27.711	3.331	3.331	11.535	90.0	90.0	120.0

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

1	2	3	4	5	6
36.0	23.1	13.7	0.0	0.0	0.0
23.1	36.0	13.7	0.0	0.0	0.0
13.7	13.7	38.4	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	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.634	5.109	5.109	9.697	90.0	90.0	90.0
DFT	32.14	5.105	5.105	9.866	90.0	90.0	90.0

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

1	2	3	4	5	6
16.3	10.6	11.6	0.0	0.0	0.0
10.6	16.3	11.6	0.0	0.0	0.0
11.6	11.6	14.0	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	10.0	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.614	7.594	12.286	3.287	82.31	102.5	66.48
DFT	27.942	9.101	9.101	3.373	90.0	90.0	90.0

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

1	2	3	4	5	6
35.3	20.0	20.5	1.8	-3.7	2.7
20.0	38.2	15.3	-4.3	1.2	-2.0
20.5	15.3	42.8	3.3	2.5	-2.8
1.8	-4.3	3.3	6.9	-1.6	1.4
-3.7	1.2	2.5	-1.6	11.8	0.2
2.7	-2.0	-2.8	1.4	0.2	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.588	6.169	6.169	10.045	90.0	90.0	120.0
DFT	27.759	6.168	6.168	10.109	90.0	90.0	120.0

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

1	2	3	4	5	6
43.2	19.6	17.8	0.0	0.0	0.0
19.6	43.2	17.8	0.0	0.0	0.0
17.8	17.8	44.1	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	11.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.344	6.075	6.075	8.826	90.0	90.0	120.0
DFT	31.226	6.055	6.055	8.851	90.0	90.0	120.0

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

1	2	3	4	5	6
22.3	10.8	4.7	0.0	0.0	0.0
10.8	22.3	4.7	0.0	0.0	0.0
4.7	4.7	26.7	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	-15.1	0.0
0.0	0.0	0.0	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.712	7.625	7.625	7.625	90.0	90.0	90.0
DFT	27.878	7.641	7.641	7.641	90.0	90.0	90.0

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

1	2	3	4	5	6
27.5	23.2	23.2	0.0	0.0	0.0
23.2	27.5	23.2	0.0	0.0	0.0
23.2	23.2	27.5	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	14.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.874	7.122	7.122	11.609	90.0	90.0	120.0
DFT	32.358	7.165	7.165	11.646	90.0	90.0	120.0

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

1	2	3	4	5	6
19.0	12.7	6.9	0.0	0.0	0.0
12.7	19.0	6.9	0.0	0.0	0.0
6.9	6.9	24.4	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.753	5.076	5.076	19.72	90.0	90.0	90.0
DFT	32.243	5.019	5.019	20.478	90.0	90.0	90.0

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

1	2	3	4	5	6
15.6	11.3	12.0	0.0	0.0	0.0
11.3	15.6	12.0	0.0	0.0	0.0
12.0	12.0	14.9	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	9.6	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.245	3.299	3.299	5.19	90.0	90.0	90.0
DFT	28.374	3.29	3.29	5.244	90.0	90.0	90.0

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

1	2	3	4	5	6
41.3	11.0	16.6	0.0	0.0	0.0
11.0	41.3	16.6	0.0	0.0	0.0
16.6	16.6	28.0	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	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.341	7.945	7.945	7.945	90.0	90.0	90.0
DFT	32.151	8.013	8.013	8.013	90.0	90.0	90.0

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

1	2	3	4	5	6
12.3	11.3	11.3	0.0	0.0	0.0
11.3	12.3	11.3	0.0	0.0	0.0
11.3	11.3	12.3	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0