gtinv-722 (Ge-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	Ge
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-107998-01-[MoNi4]	-3.37007	-3.37207
icsd-42773-01-[IrGe4]	-3.36826	-3.37705
icsd-416747-10-[Al3Zr]	-3.36772	-3.35809
icsd-640726-01-[CuSmP2]	-3.36763	-3.35814
icsd-643301-10-[Au3Cd]	-3.3676	-3.35813
icsd-97006-01-[InMg2]	-3.35868	-3.35666
icsd-58745-10-[Fe6Ge6Mg]	-3.3547	-3.34496
icsd-185626-01-[Al3Ni2]	-3.33898	-3.33895
icsd-105521-01-[Al5W]	-3.33586	-3.33981
icsd-150584-01-[Fe13Ge3]	-3.33574	-3.33646
icsd-260285-10-[UCl3]	-3.33265	-3.32638
icsd-104506-10-[Ni3Sn]	-3.33251	-3.32681
icsd-610464-01-[PbClF/Cu2Sb]	-3.32959	-3.31798
icsd-611176-10-[Fe2P]	-3.3253	-3.32921
icsd-649037-10-[Ni3Ti]	-3.32348	-3.32209
icsd-409859-01-[La2Sb]	-3.32277	-3.33174
icsd-239-01-[Cu3Se2]	-3.32243	-3.32327
icsd-652553-01-[AlCr2-MoSi2]	-3.32222	-3.32225
icsd-58471-10-[CuZr2]	-3.32221	-3.32226
icsd-58607-01-[Au2Ti]	-3.32219	-3.32228
icsd-167735-01-[Ru2B3]	-3.32018	-3.32132
icsd-655706-01-[Cu2Te(HT)]	-3.31907	-3.32026
icsd-69199-10-[U3Si]	-3.31519	-3.315
icsd-99787-01-[Fe3Pt]	-3.31512	-3.31398
icsd-181127-01-[Auricupride-AuCu3]	-3.31512	-3.31398
icsd-648572-10-[CuInPt2]	-3.31512	-3.31398
icsd-609153-10-[AlPt3]	-3.3151	-3.31488
icsd-625334-10-[Laves(2H)-MgZn2]	-3.3119	-3.30963
icsd-420250-10-[LiPd2Tl]	-3.31075	-3.31608
icsd-105191-10-[Al3Ti]	-3.31074	-3.31609
icsd-106786-01-[Hg2Pt]	-3.30899	-3.30935
icsd-189695-10-[CuHg2Ti]	-3.30477	-3.30496
icsd-188260-01-[Heusler-AlCu2Mn]	-3.30477	-3.30496
icsd-59586-10-[Pd5Th3]	-3.30242	-3.30026
icsd-155842-01-[Co5Fe11]	-3.30116	-3.30078
icsd-105726-10-[Pd5Ti3]	-3.30092	-3.30299
icsd-30446-10-[Fe2B]	-3.30053	-3.3011
icsd-181788-01-[NaCl]	-3.29944	-3.30115
icsd-42472-01-[CoO]	-3.29927	-3.30085
icsd-635060-01-[Fersilicite-FeSi]	-3.297	-3.30045
icsd-16504-10-[CrSi2]	-3.29685	-3.29445
icsd-103995-10-[Ga3Ti2]	-3.29498	-3.29638
icsd-629406-01-[Cu4Ti3]	-3.29291	-3.30098
icsd-246555-01-[Co2Nd]	-3.29162	-3.29568
icsd-629380-01-[Al3Os2]	-3.29161	-3.29401
icsd-102712-01-[CoU]	-3.28883	-3.29319
icsd-639879-01-[In5In4]	-3.28635	-3.28319
icsd-16606-10-[Nb3Te4]	-3.28519	-3.27954
icsd-105948-10-[InNi2]	-3.28046	-3.28025
icsd-161133-01-[Fe2Si(HT)]	-3.28046	-3.28025
icsd-55492-01-[BaPt]	-3.27951	-3.27394
icsd-73839-01-[Ni3S2]	-3.27851	-3.26776
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.27376	-3.2748
icsd-69557-01-[CdI2(hP9)]	-3.27347	-3.27821
icsd-639879-10-[In5In4]	-3.27296	-3.27441
icsd-635642-10-[Hg5Mn2]	-3.26075	-3.24862
icsd-659829-10-[Al2Li3]	-3.25938	-3.2672
icsd-650527-01-[CsCl]	-3.25585	-3.24825
icsd-106325-01-[BiIn]	-3.25483	-3.25694
icsd-42428-01-[Fe3Pt]	-3.25472	-3.25617
icsd-108707-01-[HgMn]	-3.25457	-3.25597
icsd-59508-01-[AuCu]	-3.25457	-3.25597
icsd-629406-10-[Cu4Ti3]	-3.2544	-3.25554
icsd-633467-01-[FeSe(tP2)]	-3.25426	-3.25602
icsd-618295-01-[MoC1-x]	-3.25195	-3.24822
icsd-639227-10-[Si2U3]	-3.24944	-3.24488
icsd-16606-01-[Nb3Te4]	-3.24332	-3.23337
icsd-185626-10-[Al3Ni2]	-3.24199	-3.24957
icsd-629380-10-[Al3Os2]	-3.23583	-3.23583
icsd-5258-10-[FeSi2]	-3.23528	-3.23529
icsd-105636-01-[PbU]	-3.2347	-3.24122
icsd-611457-01-[NbAs]	-3.23469	-3.24122
icsd-105726-01-[Pd5Ti3]	-3.23213	-3.23259
icsd-659829-01-[Al2Li3]	-3.22862	-3.21645
icsd-239-10-[Cu3Se2]	-3.22771	-3.22804
icsd-100654-01-[BiSe]	-3.22768	-3.23236
icsd-169457-01-[ZrH2]	-3.22721	-3.22435
icsd-58471-01-[CuZr2]	-3.22415	-3.22639
icsd-652553-10-[AlCr2-MoSi2]	-3.22408	-3.22637
icsd-58607-10-[Au2Ti]	-3.22407	-3.22637
icsd-103995-01-[Ga3Ti2]	-3.2237	-3.2287
icsd-30446-01-[Fe2B]	-3.22329	-3.21825
icsd-659806-01-[GeTe(subcell)]	-3.22093	-3.22228
icsd-639037-01-[HgIn]	-3.22093	-3.22228
icsd-52294-01-[GeTe(supercell)]	-3.22093	-3.22228
icsd-618702-01-[ScTe]	-3.22019	-3.22172
icsd-611618-01-[TiAs]	-3.22019	-3.22171
icsd-659856-01-[LiPt]	-3.21993	-3.2197
icsd-644708-01-[WC]	-3.21984	-3.21966
icsd-168897-01-[LaI]	-3.21948	-3.21358
icsd-626692-01-[Nickeline-NiAs]	-3.21948	-3.21358
icsd-240119-01-[AlLi]	-3.21812	-3.21883
icsd-103775-01-[NaTl]	-3.21771	-3.2162
icsd-105948-01-[InNi2]	-3.21739	-3.21179
icsd-161133-10-[Fe2Si(HT)]	-3.21739	-3.21179
icsd-655706-10-[Cu2Te(HT)]	-3.2158	-3.21654
icsd-59586-01-[Pd5Th3]	-3.2153	-3.21562
icsd-639227-01-[Si2U3]	-3.2146	-3.2169
icsd-248490-10-[Pt2Si]	-3.21003	-3.20871
icsd-638227-10-[Fluorite-CaF2]	-3.20998	-3.20923
icsd-169457-10-[ZrH2]	-3.20996	-3.20852
icsd-611176-01-[Fe2P]	-3.20896	-3.20887
icsd-409859-10-[La2Sb]	-3.19813	-3.19884
icsd-16504-01-[CrSi2]	-3.19762	-3.19656
icsd-638227-01-[Fluorite-CaF2]	-3.19458	-3.19567
icsd-248490-01-[Pt2Si]	-3.19456	-3.19562
icsd-610464-10-[PbClF/Cu2Sb]	-3.19431	-3.18821
icsd-69557-10-[CdI2(hP9)]	-3.19253	-3.19186
icsd-5258-01-[FeSi2]	-3.18966	-3.19012
icsd-104506-01-[Ni3Sn]	-3.18762	-3.18207
icsd-260285-01-[UCl3]	-3.18699	-3.18251
icsd-155842-10-[Co5Fe11]	-3.18685	-3.19503
icsd-635642-01-[Hg5Mn2]	-3.1863	-3.19107
icsd-107998-10-[MoNi4]	-3.18586	-3.19079
icsd-188260-10-[Heusler-AlCu2Mn]	-3.18341	-3.16504
icsd-189695-01-[CuHg2Ti]	-3.18341	-3.16504
icsd-648748-10-[Pd4Se]	-3.18264	-3.18082
icsd-649037-01-[Ni3Ti]	-3.18176	-3.17602
icsd-420250-01-[LiPd2Tl]	-3.17684	-3.17631
icsd-105191-01-[Al3Ti]	-3.17656	-3.1765
icsd-106786-10-[Hg2Pt]	-3.17532	-3.18164
icsd-609153-01-[AlPt3]	-3.17217	-3.17721
icsd-69199-01-[U3Si]	-3.17217	-3.1769
icsd-648572-01-[CuInPt2]	-3.17216	-3.17754
icsd-99787-10-[Fe3Pt]	-3.17216	-3.17754
icsd-181127-10-[Auricupride-AuCu3]	-3.17216	-3.17754
icsd-161109-01-[CoSn]	-3.17054	-3.17226
icsd-640726-10-[CuSmP2]	-3.16845	-3.17828
icsd-416747-01-[Al3Zr]	-3.16823	-3.17828
icsd-150584-10-[Fe13Ge3]	-3.16774	-3.15445
icsd-643301-01-[Au3Cd]	-3.16698	-3.17823
icsd-73839-10-[Ni3S2]	-3.16605	-3.16686
icsd-42773-10-[IrGe4]	-3.15945	-3.17203
icsd-105521-10-[Al5W]	-3.15592	-3.1535
icsd-167735-10-[Ru2B3]	-3.14917	-3.15513
icsd-97006-10-[InMg2]	-3.14875	-3.14984
icsd-635208-01-[CoGa3]	-3.14148	-3.13856
icsd-262070-01-[AlLi(hP8)]	-3.10609	-3.10251
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.09927	-3.09699
icsd-635208-10-[CoGa3]	-3.0886	-3.08083
icsd-639148-10-[NiHg4]	-3.04933	-3.04836
icsd-108762-10-[Hg4Pt]	-3.04933	-3.04836
icsd-424636-10-[MnGa4]	-3.04933	-3.04836
icsd-58745-01-[Fe6Ge6Mg]	-3.03553	-3.01213
icsd-625334-01-[Laves(2H)-MgZn2]	-3.02466	-3.02341
icsd-424636-01-[MnGa4]	-2.98127	-2.98172
icsd-108762-01-[Hg4Pt]	-2.98127	-2.98172
icsd-639148-01-[NiHg4]	-2.98127	-2.98172
icsd-246555-10-[Co2Nd]	-2.93508	-2.93534

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.405	7.408	7.408	7.408	90.0	90.0	90.0
DFT	25.125	7.38	7.38	7.38	90.0	90.0	90.0

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

1	2	3	4	5	6
50.9	26.8	26.8	0.0	0.0	0.0
26.8	50.9	26.8	0.0	0.0	0.0
26.8	26.8	50.9	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	12.8	0.0
0.0	0.0	0.0	0.0	0.0	12.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.111	6.269	3.812	6.091	90.0	90.0	107.7
DFT	22.237	5.105	5.105	5.911	90.0	90.0	120.0

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

1	2	3	4	5	6
82.6	51.1	49.1	0.0	0.0	-9.4
51.1	83.7	52.3	0.0	0.0	9.1
49.1	52.3	88.9	0.0	0.0	-1.1
0.0	0.0	0.0	5.9	-1.1	0.0
0.0	0.0	0.0	-1.1	2.9	0.0
-9.4	9.1	-1.1	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.818	3.268	3.268	5.149	90.0	90.0	120.0
DFT	23.671	3.253	3.253	5.165	90.0	90.0	120.0

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

1	2	3	4	5	6
54.9	50.5	52.7	0.0	0.0	0.0
50.5	54.9	52.7	0.0	0.0	0.0
52.7	52.7	85.0	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.291	8.135	8.135	3.217	90.0	90.0	90.0
DFT	21.403	7.718	7.718	3.593	90.0	90.0	90.0

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

1	2	3	4	5	6
68.0	44.3	49.0	0.0	0.0	-0.1
44.3	68.0	49.0	0.0	0.0	0.1
49.0	49.0	63.0	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
-0.1	0.1	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.783	5.264	5.264	7.444	90.0	90.0	90.0
DFT	25.839	4.788	4.788	9.017	90.0	90.0	90.0

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

1	2	3	4	5	6
76.9	44.5	58.9	0.0	0.0	0.0
44.5	76.9	58.9	0.0	0.0	0.0
58.9	58.9	62.5	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	1.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.509	3.609	3.609	3.609	90.0	90.0	90.0
DFT	23.273	3.597	3.597	3.597	90.0	90.0	90.0

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

1	2	3	4	5	6
39.0	41.0	41.0	0.0	0.0	0.0
41.0	39.0	41.0	0.0	0.0	0.0
41.0	41.0	39.0	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	15.1	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.803	4.435	4.435	4.435	90.0	90.0	90.0
DFT	21.727	4.429	4.429	4.429	90.0	90.0	90.0

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

1	2	3	4	5	6
70.3	71.2	71.2	0.0	0.0	0.0
71.2	70.3	71.2	0.0	0.0	0.0
71.2	71.2	70.3	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.651	4.09	4.09	8.126	90.0	90.0	90.0
DFT	22.746	4.095	4.095	8.138	90.0	90.0	90.0

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

1	2	3	4	5	6
60.8	55.3	50.4	0.0	0.0	0.0
55.3	60.8	50.4	0.0	0.0	0.0
50.4	50.4	65.3	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.0	0.0	0.0	0.0	0.3	0.0
0.0	0.0	0.0	0.0	0.0	32.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.927	5.143	5.143	15.682	90.0	90.0	90.0
DFT	25.935	4.66	4.66	19.112	90.0	90.0	90.0

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

1	2	3	4	5	6
55.6	47.1	48.8	0.0	0.0	0.0
47.1	55.6	48.8	0.0	0.0	0.0
48.8	48.8	49.7	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	6.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.079	5.775	5.775	5.775	90.0	90.0	90.0
DFT	24.295	5.793	5.793	5.793	90.0	90.0	90.0

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

1	2	3	4	5	6
134.9	19.3	19.3	0.0	0.0	0.0
19.3	134.9	19.3	0.0	0.0	0.0
19.3	19.3	134.9	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.42	10.113	6.625	3.645	90.0	90.0	90.0
DFT	24.031	7.974	7.974	3.779	90.0	90.0	90.0

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

1	2	3	4	5	6
77.9	56.2	56.2	0.0	0.0	0.0
56.2	71.2	52.0	0.0	0.0	0.0
56.2	52.0	71.8	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	19.2	0.0
0.0	0.0	0.0	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.401	5.83	12.895	4.893	90.0	103.04	90.0
DFT	21.598	6.248	10.998	5.029	90.0	90.0	90.0

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

1	2	3	4	5	6
83.0	53.5	55.2	0.0	-2.3	0.0
53.5	55.3	55.4	0.0	0.5	0.0
55.2	55.4	72.6	0.0	2.1	0.0
0.0	0.0	0.0	8.3	0.0	0.0
-2.3	0.5	2.1	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	5.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.042	3.881	14.464	8.351	90.0	90.0	90.0
DFT	25.145	3.374	15.57	8.615	90.0	90.0	90.0

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

1	2	3	4	5	6
50.2	45.2	45.2	0.0	0.0	0.0
45.2	62.7	54.5	0.0	0.0	0.0
45.2	54.5	62.7	0.0	0.0	0.0
0.0	0.0	0.0	4.1	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 (Cu2Sb(C38)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.688	4.337	4.337	8.193	90.0	90.0	90.0
DFT	25.719	4.347	4.347	8.164	90.0	90.0	90.0

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

1	2	3	4	5	6
-40902.3	40985.0	47.2	0.0	0.0	0.0
40985.0	-40902.3	47.2	0.0	0.0	0.0
47.2	47.2	88.7	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	36.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.118	6.659	6.535	5.223	90.0	90.0	113.17
DFT	25.616	6.594	6.594	5.442	90.0	90.0	120.0

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

1	2	3	4	5	6
41.8	40.5	32.5	0.0	0.0	-2.7
40.5	58.5	46.6	0.0	0.0	-2.2
32.5	46.6	49.6	0.0	0.0	-2.3
0.0	0.0	0.0	4.8	1.2	0.0
0.0	0.0	0.0	1.2	13.1	0.0
-2.7	-2.2	-2.3	0.0	0.0	2.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.789	6.671	6.671	10.706	90.0	90.0	120.0
DFT	25.699	6.635	6.635	10.785	90.0	90.0	120.0

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

1	2	3	4	5	6
50.8	46.8	40.9	0.0	0.0	0.0
46.8	50.8	40.9	0.0	0.0	0.0
40.9	40.9	72.6	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.883	3.133	11.413	11.518	90.0	90.0	90.0
DFT	22.799	3.173	11.417	11.328	90.0	90.0	90.0

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

1	2	3	4	5	6
57.5	44.8	39.0	0.0	0.0	0.0
44.8	72.8	54.8	0.0	0.0	0.0
39.0	54.8	64.8	0.0	0.0	0.0
0.0	0.0	0.0	33.0	0.0	0.0
0.0	0.0	0.0	0.0	-392.1	809.8
0.0	0.0	0.0	0.0	809.8	1237.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.268	8.445	8.445	3.683	90.0	90.0	90.0
DFT	26.166	8.218	8.218	3.875	90.0	90.0	90.0

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

1	2	3	4	5	6
55.7	36.2	40.7	0.0	0.0	8.0
36.2	55.7	40.7	0.0	0.0	-8.0
40.7	40.7	49.2	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
8.0	-8.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.423	5.872	5.872	9.012	90.0	90.0	120.0
DFT	22.476	5.88	5.88	9.008	90.0	90.0	120.0

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

1	2	3	4	5	6
84.5	68.3	71.5	0.0	0.0	0.0
68.3	84.5	71.5	0.0	0.0	0.0
71.5	71.5	111.4	0.0	0.0	0.0
0.0	0.0	0.0	12.6	0.0	0.0
0.0	0.0	0.0	0.0	12.6	0.0
0.0	0.0	0.0	0.0	0.0	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.421	5.655	5.655	8.26	90.0	90.0	120.0
DFT	25.24	5.619	5.619	8.309	90.0	90.0	120.0

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

1	2	3	4	5	6
74.0	64.6	41.5	0.0	0.0	0.0
64.6	74.0	41.5	0.0	0.0	0.0
41.5	41.5	69.1	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	2.2	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.783	7.444	7.444	7.444	90.0	90.0	90.0
DFT	25.492	7.416	7.416	7.416	90.0	90.0	90.0

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

1	2	3	4	5	6
62.5	58.9	58.9	0.0	0.0	0.0
58.9	62.5	58.9	0.0	0.0	0.0
58.9	58.9	62.5	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.87	5.246	5.246	6.26	90.0	90.0	120.0
DFT	24.886	5.246	5.246	6.266	90.0	90.0	120.0

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

1	2	3	4	5	6
86.0	69.2	42.3	0.0	0.0	0.0
69.2	86.0	42.3	0.0	0.0	0.0
42.3	42.3	78.4	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.766	4.689	4.689	4.689	90.0	90.0	90.0
DFT	25.852	4.694	4.694	4.694	90.0	90.0	90.0

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

1	2	3	4	5	6
49.4	46.7	46.7	0.0	0.0	0.0
46.7	49.4	46.7	0.0	0.0	0.0
46.7	46.7	49.4	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	15.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.832	3.283	3.283	10.211	90.0	90.0	120.0
DFT	23.817	3.274	3.274	10.264	90.0	90.0	120.0

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

1	2	3	4	5	6
52.5	51.5	60.1	0.0	0.0	0.0
51.5	52.6	60.1	0.0	0.0	0.0
60.1	60.1	92.8	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	0.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.64	4.374	4.374	9.048	90.0	90.0	90.0
DFT	21.721	4.34	4.34	9.226	90.0	90.0	90.0

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

1	2	3	4	5	6
60.0	68.9	57.8	0.0	0.0	0.0
68.9	60.0	57.8	0.0	0.0	0.0
57.8	57.8	61.2	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	21.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.775	8.104	8.104	3.924	90.0	90.0	90.0
DFT	24.704	8.039	8.039	3.822	90.0	90.0	90.0

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

1	2	3	4	5	6
66.2	47.2	53.2	0.0	0.0	0.0
47.2	66.2	53.2	0.0	0.0	0.0
53.2	53.2	76.7	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.169	7.574	6.962	8.771	107.27	84.34	133.96
DFT	27.652	6.741	6.741	8.433	90.0	90.0	120.0

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

1	2	3	4	5	6
59.5	41.2	44.8	0.8	1.7	0.9
41.2	50.4	42.1	0.0	0.4	8.8
44.8	42.1	59.1	-1.5	2.9	4.0
0.8	0.0	-1.5	6.5	-1.7	-0.4
1.7	0.4	2.9	-1.7	14.8	-0.5
0.9	8.8	4.0	-0.4	-0.5	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.267	5.438	5.438	7.825	90.0	90.0	120.0
DFT	22.386	5.416	5.416	7.932	90.0	90.0	120.0

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

1	2	3	4	5	6
64.0	56.7	36.0	0.0	0.0	0.0
56.7	64.0	36.0	0.0	0.0	0.0
36.0	36.0	65.3	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.0	0.0	0.0	0.0	0.0	3.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.993	7.268	7.268	7.268	90.0	90.0	90.0
DFT	23.476	7.215	7.215	7.215	90.0	90.0	90.0

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

1	2	3	4	5	6
60.1	53.9	53.9	0.0	0.0	0.0
53.9	60.1	53.9	0.0	0.0	0.0
53.9	53.9	60.1	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	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.954	6.29	6.29	10.251	90.0	90.0	120.0
DFT	21.765	6.311	6.311	10.097	90.0	90.0	120.0

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

1	2	3	4	5	6
78.0	71.6	61.7	0.0	0.0	0.0
71.6	77.4	61.4	0.0	0.0	0.0
61.7	61.4	97.1	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	3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.33	3.979	3.979	22.571	90.0	90.0	90.0
DFT	22.489	4.013	4.013	22.348	90.0	90.0	90.0

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

1	2	3	4	5	6
67.1	46.1	36.3	0.0	0.0	0.0
46.1	67.1	36.3	0.0	0.0	0.0
36.3	36.3	50.5	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	15.3	0.0
0.0	0.0	0.0	0.0	0.0	28.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.484	3.631	3.631	3.563	90.0	90.0	90.0
DFT	23.421	3.759	3.759	3.315	90.0	90.0	90.0

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

1	2	3	4	5	6
62.7	46.0	44.4	0.0	0.0	0.0
46.0	62.7	44.4	0.0	0.0	0.0
44.4	44.4	39.2	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	21.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.278	6.983	6.983	6.983	90.0	90.0	90.0
DFT	21.396	6.995	6.995	6.995	90.0	90.0	90.0

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

1	2	3	4	5	6
45.6	62.1	62.1	0.0	0.0	0.0
62.1	45.6	62.1	0.0	0.0	0.0
62.1	62.1	45.6	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	15.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3