pair-50 (Ca-Sc-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	Ca
1.0	0.0	Sc

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]	-3.84955	-3.85758
icsd-58745-01-[Fe6Ge6Mg]	-3.78548	-3.76359
icsd-105521-10-[Al5W]	-3.67282	-3.67603
icsd-167735-10-[Ru2B3]	-3.6492	-3.65593
icsd-150584-10-[Fe13Ge3]	-3.60553	-3.58287
icsd-107998-10-[MoNi4]	-3.57526	-3.57823
icsd-104506-01-[Ni3Sn]	-3.4473	-3.44702
icsd-260285-01-[UCl3]	-3.44729	-3.44702
icsd-649037-01-[Ni3Ti]	-3.42176	-3.42336
icsd-643301-01-[Au3Cd]	-3.40827	-3.40442
icsd-640726-10-[CuSmP2]	-3.40827	-3.40442
icsd-416747-01-[Al3Zr]	-3.40826	-3.40442
icsd-105191-01-[Al3Ti]	-3.40209	-3.40856
icsd-420250-01-[LiPd2Tl]	-3.40209	-3.40856
icsd-648748-10-[Pd4Se]	-3.40044	-3.40345
icsd-99787-10-[Fe3Pt]	-3.39954	-3.39949
icsd-648572-01-[CuInPt2]	-3.39951	-3.39949
icsd-69199-01-[U3Si]	-3.3994	-3.39948
icsd-609153-01-[AlPt3]	-3.3994	-3.39948
icsd-181127-10-[Auricupride-AuCu3]	-3.39938	-3.39947
icsd-189695-01-[CuHg2Ti]	-3.39506	-3.38789
icsd-188260-10-[Heusler-AlCu2Mn]	-3.39506	-3.38789
icsd-42773-10-[IrGe4]	-3.38559	-3.40234
icsd-58471-01-[CuZr2]	-3.2979	-3.2965
icsd-652553-10-[AlCr2-MoSi2]	-3.29777	-3.29655
icsd-58607-10-[Au2Ti]	-3.2977	-3.29657
icsd-69557-10-[CdI2(hP9)]	-3.24822	-3.24224
icsd-155842-10-[Co5Fe11]	-3.24696	-3.24454
icsd-611176-01-[Fe2P]	-3.23833	-3.23784
icsd-246555-10-[Co2Nd]	-3.22819	-3.23016
icsd-625334-01-[Laves(2H)-MgZn2]	-3.22681	-3.2284
icsd-409859-10-[La2Sb]	-3.16539	-3.16417
icsd-105726-01-[Pd5Ti3]	-3.16513	-3.16494
icsd-105948-01-[InNi2]	-3.14766	-3.14423
icsd-161133-10-[Fe2Si(HT)]	-3.14765	-3.14423
icsd-16504-01-[CrSi2]	-3.1436	-3.14365
icsd-610464-10-[PbClF/Cu2Sb]	-3.12719	-3.13248
icsd-629406-10-[Cu4Ti3]	-3.09588	-3.09341
icsd-629380-10-[Al3Os2]	-3.08662	-3.08598
icsd-635642-01-[Hg5Mn2]	-3.04971	-3.04273
icsd-659829-01-[Al2Li3]	-3.04343	-3.03554
icsd-103995-01-[Ga3Ti2]	-3.03314	-3.03341
icsd-16606-01-[Nb3Te4]	-3.00283	-2.99548
icsd-59586-01-[Pd5Th3]	-2.98682	-3.00174
icsd-5258-01-[FeSi2]	-2.96972	-2.97004
icsd-655706-10-[Cu2Te(HT)]	-2.93441	-2.93485
icsd-239-10-[Cu3Se2]	-2.92927	-2.92875
icsd-639879-10-[In5In4]	-2.91593	-2.91968
icsd-635208-10-[CoGa3]	-2.8918	-2.89187
icsd-30446-01-[Fe2B]	-2.88696	-2.887
icsd-639227-10-[Si2U3]	-2.85134	-2.8612
icsd-100654-01-[BiSe]	-2.82536	-2.82422
icsd-659856-01-[LiPt]	-2.79821	-2.80058
icsd-644708-01-[WC]	-2.7982	-2.80058
icsd-626692-01-[Nickeline-NiAs]	-2.79817	-2.79512
icsd-168897-01-[LaI]	-2.79817	-2.79512
icsd-618702-01-[ScTe]	-2.79493	-2.793
icsd-611618-01-[TiAs]	-2.79492	-2.79298
icsd-55492-01-[BaPt]	-2.79427	-2.79725
icsd-639037-01-[HgIn]	-2.79364	-2.79069
icsd-52294-01-[GeTe(supercell)]	-2.79355	-2.79076
icsd-659806-01-[GeTe(subcell)]	-2.79354	-2.79076
icsd-103775-01-[NaTl]	-2.79085	-2.79105
icsd-240119-01-[AlLi]	-2.79085	-2.79105
icsd-611457-01-[NbAs]	-2.78	-2.77934
icsd-105636-01-[PbU]	-2.77978	-2.77954
icsd-108707-01-[HgMn]	-2.77126	-2.77101
icsd-59508-01-[AuCu]	-2.77126	-2.77101
icsd-633467-01-[FeSe(tP2)]	-2.77126	-2.77101
icsd-106325-01-[BiIn]	-2.77126	-2.77101
icsd-42428-01-[Fe3Pt]	-2.77085	-2.77108
icsd-102712-01-[CoU]	-2.76159	-2.76185
icsd-650527-01-[CsCl]	-2.76155	-2.76188
icsd-618295-01-[MoC1-x]	-2.75383	-2.74844
icsd-629406-01-[Cu4Ti3]	-2.75188	-2.74656
icsd-635060-01-[Fersilicite-FeSi]	-2.67886	-2.67896
icsd-639879-01-[In5In4]	-2.67751	-2.67694
icsd-16606-10-[Nb3Te4]	-2.67151	-2.67148
icsd-239-01-[Cu3Se2]	-2.65496	-2.65395
icsd-262070-01-[AlLi(hP8)]	-2.64813	-2.64591
icsd-424636-10-[MnGa4]	-2.64244	-2.64174
icsd-108762-10-[Hg4Pt]	-2.64244	-2.64174
icsd-639148-10-[NiHg4]	-2.64244	-2.64174
icsd-73839-10-[Ni3S2]	-2.59609	-2.60336
icsd-185626-10-[Al3Ni2]	-2.59371	-2.59175
icsd-629380-01-[Al3Os2]	-2.59184	-2.5982
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.58813	-2.59144
icsd-659829-10-[Al2Li3]	-2.58634	-2.5915
icsd-103995-10-[Ga3Ti2]	-2.57825	-2.58152
icsd-639227-01-[Si2U3]	-2.56491	-2.56571
icsd-106786-10-[Hg2Pt]	-2.55827	-2.56086
icsd-105726-10-[Pd5Ti3]	-2.54784	-2.55307
icsd-59586-10-[Pd5Th3]	-2.49894	-2.50066
icsd-58471-10-[CuZr2]	-2.48285	-2.48223
icsd-58607-01-[Au2Ti]	-2.48272	-2.48223
icsd-652553-01-[AlCr2-MoSi2]	-2.48247	-2.48223
icsd-30446-10-[Fe2B]	-2.47123	-2.47166
icsd-69557-01-[CdI2(hP9)]	-2.46684	-2.47032
icsd-169457-10-[ZrH2]	-2.44969	-2.44871
icsd-248490-10-[Pt2Si]	-2.44958	-2.44864
icsd-638227-10-[Fluorite-CaF2]	-2.44958	-2.44864
icsd-611176-10-[Fe2P]	-2.43654	-2.43784
icsd-185626-01-[Al3Ni2]	-2.42544	-2.43246
icsd-155842-01-[Co5Fe11]	-2.41775	-2.40144
icsd-16504-10-[CrSi2]	-2.40779	-2.41259
icsd-5258-10-[FeSi2]	-2.39799	-2.3969
icsd-161133-01-[Fe2Si(HT)]	-2.38223	-2.37999
icsd-105948-10-[InNi2]	-2.38222	-2.37999
icsd-635642-10-[Hg5Mn2]	-2.31317	-2.30968
icsd-409859-01-[La2Sb]	-2.30481	-2.30658
icsd-188260-01-[Heusler-AlCu2Mn]	-2.29245	-2.28683
icsd-189695-10-[CuHg2Ti]	-2.29245	-2.28683
icsd-260285-10-[UCl3]	-2.2915	-2.28959
icsd-104506-10-[Ni3Sn]	-2.29147	-2.28962
icsd-649037-10-[Ni3Ti]	-2.28678	-2.28508
icsd-610464-01-[PbClF/Cu2Sb]	-2.28621	-2.28168
icsd-420250-10-[LiPd2Tl]	-2.28504	-2.28413
icsd-105191-10-[Al3Ti]	-2.28504	-2.28413
icsd-99787-01-[Fe3Pt]	-2.28241	-2.28162
icsd-181127-01-[Auricupride-AuCu3]	-2.28241	-2.28163
icsd-648572-10-[CuInPt2]	-2.2824	-2.28163
icsd-609153-10-[AlPt3]	-2.28218	-2.2816
icsd-69199-10-[U3Si]	-2.28194	-2.28154
icsd-640726-01-[CuSmP2]	-2.28178	-2.28325
icsd-643301-10-[Au3Cd]	-2.28177	-2.28326
icsd-416747-10-[Al3Zr]	-2.28173	-2.28326
icsd-42472-01-[CoO]	-2.25199	-2.2498
icsd-181788-01-[NaCl]	-2.25188	-2.2498
icsd-167735-01-[Ru2B3]	-2.23689	-2.23644
icsd-655706-01-[Cu2Te(HT)]	-2.22905	-2.22837
icsd-106786-01-[Hg2Pt]	-2.21443	-2.20944
icsd-150584-01-[Fe13Ge3]	-2.20912	-2.18622
icsd-107998-01-[MoNi4]	-2.20721	-2.21115
icsd-635208-01-[CoGa3]	-2.18655	-2.16267
icsd-625334-10-[Laves(2H)-MgZn2]	-2.17786	-2.17853
icsd-246555-01-[Co2Nd]	-2.15339	-2.15346
icsd-161109-01-[CoSn]	-2.15297	-2.14949
icsd-105521-01-[Al5W]	-2.15263	-2.1496
icsd-42773-01-[IrGe4]	-2.10601	-2.09286
icsd-648748-01-[Pd4Se]	-2.09307	-2.09152
icsd-97006-01-[InMg2]	-2.0718	-2.06769
icsd-73839-01-[Ni3S2]	-2.03961	-2.05176
icsd-638227-01-[Fluorite-CaF2]	-1.97775	-1.97696
icsd-248490-01-[Pt2Si]	-1.97744	-1.977
icsd-169457-01-[ZrH2]	-1.97743	-1.977
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.86203	-1.86171
icsd-58745-10-[Fe6Ge6Mg]	-1.85295	-1.83966
icsd-424636-01-[MnGa4]	-1.83906	-1.83764
icsd-108762-01-[Hg4Pt]	-1.83906	-1.83764
icsd-639148-01-[NiHg4]	-1.83906	-1.83764

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.607	7.882	7.882	7.882	90.0	90.0	90.0
DFT	31.189	7.932	7.932	7.932	90.0	90.0	90.0

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

1	2	3	4	5	6
30.5	35.5	35.5	0.0	0.0	0.0
35.5	30.5	35.5	0.0	0.0	0.0
35.5	35.5	30.5	0.0	0.0	0.0
0.0	0.0	0.0	19.3	0.0	0.0
0.0	0.0	0.0	0.0	19.3	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.032	5.786	5.786	6.836	90.0	90.0	120.0
DFT	34.873	5.858	5.858	7.041	90.0	90.0	120.0

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

1	2	3	4	5	6
42.9	19.2	4.8	0.0	0.0	0.0
19.2	42.9	4.8	0.0	0.0	0.0
4.8	4.8	82.0	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.614	3.531	3.531	5.854	90.0	90.0	120.0
DFT	31.04	3.498	3.498	5.858	90.0	90.0	120.0

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

1	2	3	4	5	6
59.6	41.0	20.7	0.0	0.0	0.0
41.0	59.6	20.7	0.0	0.0	0.0
20.7	20.7	71.7	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	9.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.999	9.562	9.562	4.047	90.0	90.0	90.0
DFT	37.411	8.391	8.391	5.314	90.0	90.0	90.0

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

1	2	3	4	5	6
50.7	19.9	23.8	0.0	0.0	9.2
19.9	50.7	23.8	0.0	0.0	-9.2
23.8	23.8	25.3	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
9.2	-9.2	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.503	4.652	4.652	10.169	90.0	90.0	90.0
DFT	27.343	4.769	4.769	9.619	90.0	90.0	90.0

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

1	2	3	4	5	6
45.9	66.4	35.4	0.0	0.0	0.0
66.4	45.9	35.4	0.0	0.0	0.0
35.4	35.4	66.7	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.6	0.0
0.0	0.0	0.0	0.0	0.0	45.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.712	3.946	3.946	3.946	90.0	90.0	90.0
DFT	31.165	3.965	3.965	3.965	90.0	90.0	90.0

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

1	2	3	4	5	6
43.2	38.6	38.6	0.0	0.0	0.0
38.6	43.2	38.6	0.0	0.0	0.0
38.6	38.6	43.2	0.0	0.0	0.0
0.0	0.0	0.0	24.4	0.0	0.0
0.0	0.0	0.0	0.0	24.4	0.0
0.0	0.0	0.0	0.0	0.0	24.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.133	5.199	5.199	5.199	90.0	90.0	90.0
DFT	36.437	5.263	5.263	5.263	90.0	90.0	90.0

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

1	2	3	4	5	6
22.1	20.9	20.9	0.0	0.0	0.0
20.9	22.1	20.9	0.0	0.0	0.0
20.9	20.9	22.1	0.0	0.0	0.0
0.0	0.0	0.0	25.1	0.0	0.0
0.0	0.0	0.0	0.0	25.1	0.0
0.0	0.0	0.0	0.0	0.0	25.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.1	5.889	3.525	10.143	90.0	90.0	90.0
DFT	35.957	4.809	4.809	9.33	90.0	90.0	90.0

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

1	2	3	4	5	6
49.1	11.9	17.6	0.0	0.0	0.0
11.9	48.6	15.3	0.0	0.0	0.0
17.6	15.3	55.4	0.0	0.0	0.0
0.0	0.0	0.0	-6587.1	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	8.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.969	5.292	5.292	14.836	90.0	90.0	90.0
DFT	27.305	4.784	4.784	19.09	90.0	90.0	90.0

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

1	2	3	4	5	6
126.3	51.0	78.5	0.0	0.0	0.0
51.0	126.3	78.5	0.0	0.0	0.0
78.5	78.5	98.8	0.0	0.0	0.0
0.0	0.0	0.0	37.4	0.0	0.0
0.0	0.0	0.0	0.0	37.4	0.0
0.0	0.0	0.0	0.0	0.0	9.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.913	6.277	6.277	6.277	90.0	90.0	90.0
DFT	31.766	6.334	6.334	6.334	90.0	90.0	90.0

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

1	2	3	4	5	6
-27.0	48.4	48.4	0.0	0.0	0.0
48.4	-27.0	48.4	0.0	0.0	0.0
48.4	48.4	-27.0	0.0	0.0	0.0
0.0	0.0	0.0	-78471.7	0.0	0.0
0.0	0.0	0.0	0.0	-78470.7	0.0
0.0	0.0	0.0	0.0	0.0	-78471.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.194	9.303	9.303	3.951	90.0	90.0	90.0
DFT	34.267	9.582	9.582	3.732	90.0	90.0	90.0

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

1	2	3	4	5	6
66.4	22.7	29.8	0.0	0.0	0.0
22.7	66.4	29.8	0.0	0.0	0.0
29.8	29.8	38.6	0.0	0.0	0.0
0.0	0.0	0.0	31.3	0.0	0.0
0.0	0.0	0.0	0.0	31.3	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.915	7.41	7.41	6.043	90.0	90.0	120.0
DFT	36.455	7.448	7.448	6.071	90.0	90.0	120.0

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

1	2	3	4	5	6
30.8	25.4	11.0	0.0	0.0	0.0
25.4	30.8	11.0	0.0	0.0	0.0
11.0	11.0	63.3	0.0	0.0	0.0
0.0	0.0	0.0	8.3	0.0	0.0
0.0	0.0	0.0	0.0	8.3	0.0
0.0	0.0	0.0	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.368	3.358	16.145	9.417	90.0	90.0	90.0
DFT	28.653	3.374	16.15	9.466	90.0	90.0	90.0

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

1	2	3	4	5	6
61.1	6.2	7.8	0.0	0.0	0.0
6.2	49.5	20.5	0.0	0.0	0.0
7.8	20.5	58.5	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	-16894.5	0.0
0.0	0.0	0.0	0.0	0.0	7.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.171	3.445	5.358	9.481	90.0	90.0	90.0
DFT	30.009	4.53	4.53	8.772	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	1.0	3.0	0.0	0.0	0.0
1.0	69.9	19.5	0.0	0.0	0.0
3.0	19.5	49.0	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	-27993.3	0.0
0.0	0.0	0.0	0.0	0.0	17.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.566	6.878	6.878	5.383	90.0	90.0	120.0
DFT	27.514	6.911	6.911	5.321	90.0	90.0	120.0

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

1	2	3	4	5	6
61.6	48.9	47.6	0.0	0.0	0.0
48.9	61.6	47.6	0.0	0.0	0.0
47.6	47.6	130.0	0.0	0.0	0.0
0.0	0.0	0.0	26.8	0.0	0.0
0.0	0.0	0.0	0.0	26.8	0.0
0.0	0.0	0.0	0.0	0.0	6.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.757	6.445	7.61	10.41	90.0	90.0	126.19
DFT	27.416	6.834	6.834	10.845	90.0	90.0	120.0

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

1	2	3	4	5	6
119.8	44.3	48.3	0.0	0.0	4.4
44.3	107.4	53.6	0.0	0.0	15.2
48.3	53.6	117.2	0.0	0.0	-8.3
0.0	0.0	0.0	30.7	-10.3	0.0
0.0	0.0	0.0	-10.3	24.2	0.0
4.4	15.2	-8.3	0.0	0.0	19.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.205	10.136	10.136	3.561	90.0	90.0	120.0
DFT	34.792	10.038	10.038	3.589	90.0	90.0	120.0

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

1	2	3	4	5	6
48.4	17.3	15.1	0.0	0.0	0.0
17.3	48.4	15.1	0.0	0.0	0.0
15.1	15.1	43.8	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.989	8.498	8.498	3.599	90.0	90.0	90.0
DFT	26.739	7.494	7.494	4.762	90.0	90.0	90.0

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

1	2	3	4	5	6
75.7	20.7	36.2	0.0	0.0	10.0
20.7	75.7	36.2	0.0	0.0	-10.0
36.2	36.2	70.3	0.0	0.0	0.0
0.0	0.0	0.0	32.4	0.0	0.0
0.0	0.0	0.0	0.0	32.4	0.0
10.0	-10.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.172	6.816	6.816	11.841	90.0	90.0	129.89
DFT	35.518	6.853	6.853	10.48	90.0	90.0	120.0

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

1	2	3	4	5	6
66.3	29.9	34.6	0.0	0.0	8.5
29.9	71.5	23.3	0.0	0.0	-5.3
34.6	23.3	65.4	0.0	0.0	-6.7
0.0	0.0	0.0	9.4	-5.3	0.0
0.0	0.0	0.0	-5.3	18.4	0.0
8.5	-5.3	-6.7	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.433	5.899	5.899	8.491	90.0	90.0	120.0
DFT	28.691	5.91	5.91	8.536	90.0	90.0	120.0

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

1	2	3	4	5	6
43.2	11.7	3.9	0.0	0.0	0.3
11.7	38.1	3.7	0.0	0.0	0.0
3.9	3.7	85.3	0.0	0.0	0.0
0.0	0.0	0.0	-78.7	0.0	0.0
0.0	0.0	0.0	0.0	-78.7	0.0
0.3	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.323	7.496	7.496	7.496	90.0	90.0	90.0
DFT	27.352	7.592	7.592	7.592	90.0	90.0	90.0

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

1	2	3	4	5	6
78.4	75.3	75.3	0.0	0.0	0.0
75.3	78.4	75.3	0.0	0.0	0.0
75.3	75.3	78.4	0.0	0.0	0.0
0.0	0.0	0.0	30.5	0.0	0.0
0.0	0.0	0.0	0.0	30.5	0.0
0.0	0.0	0.0	0.0	0.0	30.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.848	5.456	5.456	6.48	90.0	90.0	120.0
DFT	28.218	5.437	5.437	6.613	90.0	90.0	120.0

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

1	2	3	4	5	6
88.7	62.7	51.9	0.0	0.0	0.0
62.7	88.7	51.9	0.0	0.0	0.0
51.9	51.9	132.9	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.077	4.767	4.767	4.767	90.0	90.0	90.0
DFT	27.4	4.786	4.786	4.786	90.0	90.0	90.0

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

1	2	3	4	5	6
33.4	43.5	43.5	0.0	0.0	0.0
43.5	33.4	43.5	0.0	0.0	0.0
43.5	43.5	33.4	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	35.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.484	3.52	3.52	11.733	90.0	90.0	120.0
DFT	31.411	3.516	3.516	11.733	90.0	90.0	120.0

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

1	2	3	4	5	6
54.3	39.9	13.3	0.0	0.0	0.0
39.9	54.3	13.3	0.0	0.0	0.0
13.3	13.3	65.0	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.437	5.199	5.199	10.785	90.0	90.0	90.0
DFT	36.432	5.257	5.257	10.544	90.0	90.0	90.0

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

1	2	3	4	5	6
25.5	30.2	28.4	0.0	0.0	0.0
30.2	25.5	28.4	0.0	0.0	0.0
28.4	28.4	39.9	0.0	0.0	0.0
0.0	0.0	0.0	20.6	0.0	0.0
0.0	0.0	0.0	0.0	20.6	0.0
0.0	0.0	0.0	0.0	0.0	25.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.12	8.821	8.821	3.614	90.0	90.0	90.0
DFT	29.203	8.981	8.981	3.62	90.0	90.0	90.0

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

1	2	3	4	5	6
118.6	110.2	76.7	0.0	0.0	0.0
110.2	28.1	31.3	0.0	0.0	0.0
76.7	31.3	66.2	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	10.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.168	6.387	6.387	10.246	90.0	90.0	120.0
DFT	30.391	6.319	6.319	10.547	90.0	90.0	120.0

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

1	2	3	4	5	6
55.6	25.9	29.6	0.0	0.0	0.0
25.9	55.6	29.6	0.0	0.0	0.0
29.6	29.6	46.6	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	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.928	6.289	6.289	9.177	90.0	90.0	120.0
DFT	34.369	6.254	6.254	9.131	90.0	90.0	120.0

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

1	2	3	4	5	6
72.6	35.0	17.9	0.0	0.0	0.0
35.0	72.6	17.9	0.0	0.0	0.0
17.9	17.9	64.1	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	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.903	7.908	7.908	7.908	90.0	90.0	90.0
DFT	30.99	7.915	7.915	7.915	90.0	90.0	90.0

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

1	2	3	4	5	6
48.4	43.4	43.4	0.0	0.0	0.0
43.4	48.4	43.4	0.0	0.0	0.0
43.4	43.4	48.4	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	19.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.53	7.383	7.383	12.044	90.0	90.0	120.0
DFT	36.5	7.447	7.447	12.159	90.0	90.0	120.0

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

1	2	3	4	5	6
30.8	26.2	7.8	0.0	0.0	0.0
26.2	30.8	7.8	0.0	0.0	0.0
7.8	7.8	58.0	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	2.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.154	3.991	5.997	24.171	90.0	90.0	90.0
DFT	36.468	5.262	5.262	21.074	90.0	90.0	90.0

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

1	2	3	4	5	6
36.2	25.1	28.9	0.0	0.0	0.0
25.1	59.8	14.2	0.0	0.0	0.0
28.9	14.2	66.0	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	21.1	0.0
0.0	0.0	0.0	0.0	0.0	21.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.422	3.521	3.521	5.069	90.0	90.0	90.0
DFT	31.539	3.475	3.475	5.225	90.0	90.0	90.0

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

1	2	3	4	5	6
64.3	15.4	31.8	0.0	0.0	0.0
15.4	64.3	31.8	0.0	0.0	0.0
31.8	31.8	36.2	0.0	0.0	0.0
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
0.0	0.0	0.0	0.0	0.0	-1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.352	8.347	8.347	8.347	90.0	90.0	90.0
DFT	35.837	8.308	8.308	8.308	90.0	90.0	90.0

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

1	2	3	4	5	6
36.5	25.2	25.2	0.0	0.0	0.0
25.2	36.5	25.2	0.0	0.0	0.0
25.2	25.2	36.5	0.0	0.0	0.0
0.0	0.0	0.0	23.9	0.0	0.0
0.0	0.0	0.0	0.0	23.9	0.0
0.0	0.0	0.0	0.0	0.0	23.9