gtinv-163 (Al-V-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
0.25	-0.2694	icsd-105191-10-[Al3Ti]
0.25	-0.2694	icsd-420250-10-[LiPd2Tl]
0.8	-0.2565	icsd-167735-10-[Ru2B3]
1.0	0.0	V

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]	-6.05569	-6.03874
icsd-58745-01-[Fe6Ge6Mg]	-5.97677	-5.97494
icsd-150584-10-[Fe13Ge3]	-5.95033	-5.97489
icsd-107998-10-[MoNi4]	-5.9362	-5.94015
icsd-105521-10-[Al5W]	-5.8801	-5.87747
icsd-649037-01-[Ni3Ti]	-5.80407	-5.76104
icsd-189695-01-[CuHg2Ti]	-5.77425	-5.78678
icsd-188260-10-[Heusler-AlCu2Mn]	-5.77425	-5.78678
icsd-643301-01-[Au3Cd]	-5.76841	-5.76989
icsd-640726-10-[CuSmP2]	-5.76836	-5.76989
icsd-416747-01-[Al3Zr]	-5.76835	-5.76989
icsd-104506-01-[Ni3Sn]	-5.76692	-5.75295
icsd-260285-01-[UCl3]	-5.76688	-5.75296
icsd-609153-01-[AlPt3]	-5.76173	-5.75947
icsd-99787-10-[Fe3Pt]	-5.76172	-5.75946
icsd-69199-01-[U3Si]	-5.76172	-5.75948
icsd-648572-01-[CuInPt2]	-5.76172	-5.75946
icsd-181127-10-[Auricupride-AuCu3]	-5.76171	-5.75947
icsd-420250-01-[LiPd2Tl]	-5.74331	-5.74513
icsd-105191-01-[Al3Ti]	-5.74331	-5.74513
icsd-167735-10-[Ru2B3]	-5.7263	-5.72851
icsd-42773-10-[IrGe4]	-5.69687	-5.72965
icsd-155842-10-[Co5Fe11]	-5.60228	-5.61408
icsd-648748-10-[Pd4Se]	-5.59425	-5.5892
icsd-161133-10-[Fe2Si(HT)]	-5.52928	-5.53739
icsd-105948-01-[InNi2]	-5.52928	-5.53739
icsd-16504-01-[CrSi2]	-5.52922	-5.53908
icsd-58471-01-[CuZr2]	-5.519	-5.52673
icsd-652553-10-[AlCr2-MoSi2]	-5.5189	-5.52673
icsd-58607-10-[Au2Ti]	-5.51887	-5.52673
icsd-635642-01-[Hg5Mn2]	-5.44115	-5.45131
icsd-105726-01-[Pd5Ti3]	-5.42702	-5.43267
icsd-611176-01-[Fe2P]	-5.42528	-5.42583
icsd-246555-10-[Co2Nd]	-5.41756	-5.39346
icsd-409859-10-[La2Sb]	-5.41708	-5.42446
icsd-610464-10-[PbClF/Cu2Sb]	-5.40751	-5.42736
icsd-625334-01-[Laves(2H)-MgZn2]	-5.40624	-5.40928
icsd-103995-01-[Ga3Ti2]	-5.39468	-5.40269
icsd-629380-10-[Al3Os2]	-5.37045	-5.37874
icsd-69557-10-[CdI2(hP9)]	-5.36383	-5.37095
icsd-30446-01-[Fe2B]	-5.35416	-5.36928
icsd-659829-01-[Al2Li3]	-5.32863	-5.3526
icsd-59586-01-[Pd5Th3]	-5.30348	-5.31333
icsd-16606-01-[Nb3Te4]	-5.28186	-5.27572
icsd-5258-01-[FeSi2]	-5.26081	-5.26283
icsd-639227-10-[Si2U3]	-5.25418	-5.25564
icsd-639879-10-[In5In4]	-5.23004	-5.24273
icsd-629406-10-[Cu4Ti3]	-5.18142	-5.18831
icsd-635208-10-[CoGa3]	-5.15837	-5.11542
icsd-108707-01-[HgMn]	-5.14648	-5.1529
icsd-59508-01-[AuCu]	-5.14648	-5.1529
icsd-633467-01-[FeSe(tP2)]	-5.14648	-5.1529
icsd-42428-01-[Fe3Pt]	-5.14642	-5.15291
icsd-106325-01-[BiIn]	-5.14635	-5.15292
icsd-655706-10-[Cu2Te(HT)]	-5.14363	-5.15638
icsd-105636-01-[PbU]	-5.10441	-5.10902
icsd-611457-01-[NbAs]	-5.1044	-5.10901
icsd-55492-01-[BaPt]	-5.08396	-5.08274
icsd-659856-01-[LiPt]	-5.0802	-5.08128
icsd-644708-01-[WC]	-5.0799	-5.08128
icsd-239-10-[Cu3Se2]	-5.07175	-5.07594
icsd-102712-01-[CoU]	-5.02068	-5.04389
icsd-103775-01-[NaTl]	-5.01214	-5.01215
icsd-240119-01-[AlLi]	-5.01209	-5.01212
icsd-168897-01-[LaI]	-4.98514	-4.99644
icsd-626692-01-[Nickeline-NiAs]	-4.98514	-4.99645
icsd-618295-01-[MoC1-x]	-4.9843	-4.99624
icsd-618702-01-[ScTe]	-4.97792	-4.98818
icsd-611618-01-[TiAs]	-4.97789	-4.98818
icsd-639037-01-[HgIn]	-4.97088	-4.97876
icsd-52294-01-[GeTe(supercell)]	-4.97088	-4.97876
icsd-659806-01-[GeTe(subcell)]	-4.97088	-4.97876
icsd-100654-01-[BiSe]	-4.94949	-4.95501
icsd-650527-01-[CsCl]	-4.92779	-4.91484
icsd-635060-01-[Fersilicite-FeSi]	-4.89488	-4.88938
icsd-16606-10-[Nb3Te4]	-4.86086	-4.87702
icsd-639879-01-[In5In4]	-4.84344	-4.84496
icsd-103995-10-[Ga3Ti2]	-4.8368	-4.84451
icsd-185626-10-[Al3Ni2]	-4.82651	-4.834
icsd-262070-01-[AlLi(hP8)]	-4.78466	-4.78578
icsd-629406-01-[Cu4Ti3]	-4.76854	-4.76413
icsd-629380-01-[Al3Os2]	-4.76415	-4.76913
icsd-169457-10-[ZrH2]	-4.75819	-4.7611
icsd-248490-10-[Pt2Si]	-4.75811	-4.76109
icsd-638227-10-[Fluorite-CaF2]	-4.7581	-4.76111
icsd-106786-10-[Hg2Pt]	-4.7131	-4.71408
icsd-659829-10-[Al2Li3]	-4.70276	-4.72386
icsd-59586-10-[Pd5Th3]	-4.69481	-4.71144
icsd-108762-10-[Hg4Pt]	-4.68136	-4.67775
icsd-639148-10-[NiHg4]	-4.68136	-4.67775
icsd-424636-10-[MnGa4]	-4.68136	-4.67775
icsd-105726-10-[Pd5Ti3]	-4.67723	-4.6776
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-4.67197	-4.65566
icsd-639227-01-[Si2U3]	-4.64295	-4.65519
icsd-185626-01-[Al3Ni2]	-4.60597	-4.61394
icsd-73839-10-[Ni3S2]	-4.58551	-4.59425
icsd-5258-10-[FeSi2]	-4.56648	-4.57182
icsd-635642-10-[Hg5Mn2]	-4.50101	-4.4885
icsd-161109-01-[CoSn]	-4.50016	-4.51287
icsd-58607-01-[Au2Ti]	-4.49677	-4.49369
icsd-652553-01-[AlCr2-MoSi2]	-4.49669	-4.49368
icsd-58471-10-[CuZr2]	-4.49668	-4.49369
icsd-16504-10-[CrSi2]	-4.49179	-4.48622
icsd-69557-01-[CdI2(hP9)]	-4.4656	-4.46738
icsd-105191-10-[Al3Ti]	-4.45667	-4.46761
icsd-420250-10-[LiPd2Tl]	-4.45667	-4.46761
icsd-181788-01-[NaCl]	-4.4523	-4.45212
icsd-42472-01-[CoO]	-4.45211	-4.45213
icsd-30446-10-[Fe2B]	-4.44879	-4.44797
icsd-106786-01-[Hg2Pt]	-4.43747	-4.45274
icsd-625334-10-[Laves(2H)-MgZn2]	-4.42697	-4.42465
icsd-610464-01-[PbClF/Cu2Sb]	-4.42023	-4.4269
icsd-161133-01-[Fe2Si(HT)]	-4.41746	-4.43194
icsd-105948-10-[InNi2]	-4.41746	-4.43194
icsd-246555-01-[Co2Nd]	-4.39771	-4.39859
icsd-239-01-[Cu3Se2]	-4.3916	-4.36144
icsd-409859-01-[La2Sb]	-4.39118	-4.39234
icsd-640726-01-[CuSmP2]	-4.37801	-4.39727
icsd-416747-10-[Al3Zr]	-4.378	-4.39726
icsd-643301-10-[Au3Cd]	-4.37797	-4.39728
icsd-611176-10-[Fe2P]	-4.3749	-4.33567
icsd-155842-01-[Co5Fe11]	-4.36661	-4.38747
icsd-649037-10-[Ni3Ti]	-4.35864	-4.31205
icsd-648572-10-[CuInPt2]	-4.3309	-4.32941
icsd-181127-01-[Auricupride-AuCu3]	-4.3309	-4.32941
icsd-609153-10-[AlPt3]	-4.33085	-4.32943
icsd-69199-10-[U3Si]	-4.3308	-4.32942
icsd-99787-01-[Fe3Pt]	-4.33079	-4.32936
icsd-260285-10-[UCl3]	-4.31538	-4.31552
icsd-104506-10-[Ni3Sn]	-4.31534	-4.31553
icsd-107998-01-[MoNi4]	-4.17558	-4.17204
icsd-635208-01-[CoGa3]	-4.14121	-4.14602
icsd-73839-01-[Ni3S2]	-4.12314	-4.1284
icsd-105521-01-[Al5W]	-4.07065	-4.07413
icsd-42773-01-[IrGe4]	-4.06876	-4.0915
icsd-167735-01-[Ru2B3]	-4.05433	-4.05593
icsd-189695-10-[CuHg2Ti]	-4.05304	-3.99385
icsd-188260-01-[Heusler-AlCu2Mn]	-4.05304	-3.99385
icsd-169457-01-[ZrH2]	-4.00621	-4.00826
icsd-248490-01-[Pt2Si]	-4.0062	-4.00826
icsd-638227-01-[Fluorite-CaF2]	-4.00617	-4.00831
icsd-655706-01-[Cu2Te(HT)]	-3.97665	-3.97194
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.95929	-3.95982
icsd-639148-01-[NiHg4]	-3.89481	-3.89061
icsd-108762-01-[Hg4Pt]	-3.89481	-3.89061
icsd-424636-01-[MnGa4]	-3.89481	-3.89061
icsd-150584-01-[Fe13Ge3]	-3.89426	-3.86391
icsd-648748-01-[Pd4Se]	-3.88587	-3.89158
icsd-97006-01-[InMg2]	-3.74869	-3.74075
icsd-58745-10-[Fe6Ge6Mg]	-3.34441	-3.45963

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.255	6.11	6.11	6.11	90.0	90.0	90.0
DFT	14.389	6.129	6.129	6.129	90.0	90.0	90.0

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

1	2	3	4	5	6
89.9	115.0	115.0	0.0	0.0	0.0
115.0	89.9	115.0	0.0	0.0	0.0
115.0	115.0	89.9	0.0	0.0	0.0
0.0	0.0	0.0	74.1	0.0	0.0
0.0	0.0	0.0	0.0	74.1	0.0
0.0	0.0	0.0	0.0	0.0	74.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.782	4.414	4.414	5.257	90.0	90.0	120.0
DFT	14.613	4.423	4.423	5.174	90.0	90.0	120.0

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

1	2	3	4	5	6
252.7	153.1	65.0	0.0	0.0	0.0
153.1	252.7	65.0	0.0	0.0	0.0
65.0	65.0	237.2	0.0	0.0	0.0
0.0	0.0	0.0	24.0	0.0	0.0
0.0	0.0	0.0	0.0	24.0	0.0
0.0	0.0	0.0	0.0	0.0	49.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.418	2.771	2.771	4.335	90.0	90.0	120.0
DFT	14.408	2.747	2.747	4.408	90.0	90.0	120.0

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

1	2	3	4	5	6
265.0	180.8	113.4	0.0	0.0	0.0
180.8	265.0	113.4	0.0	0.0	0.0
113.4	113.4	340.8	0.0	0.0	0.0
0.0	0.0	0.0	95.5	0.0	0.0
0.0	0.0	0.0	0.0	95.5	0.0
0.0	0.0	0.0	0.0	0.0	42.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.404	6.38	6.38	3.784	90.0	90.0	90.0
DFT	15.194	6.409	6.409	3.698	90.0	90.0	90.0

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

1	2	3	4	5	6
178.4	71.6	105.1	0.0	0.0	-1.8
71.6	178.4	105.1	0.0	0.0	1.8
105.1	105.1	227.5	0.0	0.0	0.0
0.0	0.0	0.0	79.9	0.0	0.0
0.0	0.0	0.0	0.0	79.9	0.0
-1.8	1.8	0.0	0.0	0.0	59.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.734	3.642	3.642	8.283	90.0	90.0	90.0
DFT	13.812	3.628	3.628	8.396	90.0	90.0	90.0

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

1	2	3	4	5	6
114.6	198.1	99.2	0.0	0.0	0.0
198.1	114.6	99.2	0.0	0.0	0.0
99.2	99.2	226.0	0.0	0.0	0.0
0.0	0.0	0.0	69.8	0.0	0.0
0.0	0.0	0.0	0.0	69.8	0.0
0.0	0.0	0.0	0.0	0.0	94.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.374	3.063	3.063	3.063	90.0	90.0	90.0
DFT	14.321	3.06	3.06	3.06	90.0	90.0	90.0

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

1	2	3	4	5	6
-36.5	86.9	86.9	0.0	0.0	0.0
86.9	-36.5	86.9	0.0	0.0	0.0
86.9	86.9	-36.5	0.0	0.0	0.0
0.0	0.0	0.0	97.8	0.0	0.0
0.0	0.0	0.0	0.0	97.8	0.0
0.0	0.0	0.0	0.0	0.0	97.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.126	3.926	3.926	3.926	90.0	90.0	90.0
DFT	14.791	3.897	3.897	3.897	90.0	90.0	90.0

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

1	2	3	4	5	6
111.7	76.0	76.0	0.0	0.0	0.0
76.0	111.7	76.0	0.0	0.0	0.0
76.0	76.0	111.7	0.0	0.0	0.0
0.0	0.0	0.0	58.1	0.0	0.0
0.0	0.0	0.0	0.0	58.1	0.0
0.0	0.0	0.0	0.0	0.0	58.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.598	3.727	3.727	6.739	90.0	90.0	90.0
DFT	15.303	3.707	3.707	6.682	90.0	90.0	90.0

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

1	2	3	4	5	6
205.8	145.5	76.9	0.0	0.0	0.0
145.5	205.8	76.9	0.0	0.0	0.0
76.9	76.9	280.2	0.0	0.0	0.0
0.0	0.0	0.0	-759.1	0.0	0.0
0.0	0.0	0.0	0.0	-759.1	0.0
0.0	0.0	0.0	0.0	0.0	127.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.624	4.242	3.087	16.646	90.0	90.0	90.0
DFT	13.756	3.618	3.618	16.814	90.0	90.0	90.0

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

1	2	3	4	5	6
232.6	152.0	94.0	0.0	0.0	0.0
152.0	187.9	144.1	0.0	0.0	0.0
94.0	144.1	280.6	0.0	0.0	0.0
0.0	0.0	0.0	75.1	0.0	0.0
0.0	0.0	0.0	0.0	41.6	0.0
0.0	0.0	0.0	0.0	0.0	93.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.783	4.909	4.909	4.909	90.0	90.0	90.0
DFT	14.816	4.912	4.912	4.912	90.0	90.0	90.0

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

1	2	3	4	5	6
-27.0	137.0	137.0	0.0	0.0	0.0
137.0	-27.0	137.0	0.0	0.0	0.0
137.0	137.0	-27.0	0.0	0.0	0.0
0.0	0.0	0.0	18.8	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	18.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.469	6.468	6.468	3.697	90.0	90.0	90.0
DFT	15.557	6.53	6.53	3.649	90.0	90.0	90.0

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

1	2	3	4	5	6
226.6	122.7	122.7	0.0	0.0	0.0
122.7	226.6	122.7	0.0	0.0	0.0
122.7	122.7	197.0	0.0	0.0	0.0
0.0	0.0	0.0	79.7	0.0	0.0
0.0	0.0	0.0	0.0	79.7	0.0
0.0	0.0	0.0	0.0	0.0	65.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.524	5.453	5.453	4.512	90.0	90.0	120.0
DFT	14.846	5.478	5.478	4.57	90.0	90.0	120.0

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

1	2	3	4	5	6
206.9	100.0	74.3	0.0	0.0	0.0
100.0	206.9	74.3	0.0	0.0	0.0
74.3	74.3	277.9	0.0	0.0	0.0
0.0	0.0	0.0	62.2	0.0	0.0
0.0	0.0	0.0	0.0	62.2	0.0
0.0	0.0	0.0	0.0	0.0	53.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.007	3.555	3.555	6.648	90.0	90.0	90.0
DFT	14.352	3.467	3.467	7.165	90.0	90.0	90.0

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

1	2	3	4	5	6
237.8	247.3	191.1	0.0	0.0	0.0
247.3	237.8	191.1	0.0	0.0	0.0
191.1	191.1	332.2	0.0	0.0	0.0
0.0	0.0	0.0	-7.7	0.0	0.0
0.0	0.0	0.0	0.0	-7.7	0.0
0.0	0.0	0.0	0.0	0.0	135.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.807	5.263	5.893	8.596	90.0	90.0	124.04
DFT	13.897	5.406	5.406	8.785	90.0	90.0	120.0

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

1	2	3	4	5	6
299.7	113.8	117.2	0.0	0.0	16.7
113.8	255.9	132.0	0.0	0.0	37.8
117.2	132.0	300.3	0.0	0.0	-18.5
0.0	0.0	0.0	66.4	-18.8	0.0
0.0	0.0	0.0	-18.8	51.3	0.0
16.7	37.8	-18.5	0.0	0.0	60.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.713	7.464	7.464	2.744	90.0	90.0	120.0
DFT	15.192	7.725	7.725	2.646	90.0	90.0	120.0

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

1	2	3	4	5	6
98.2	40.6	37.0	-240212.1	0.0	-0.2
40.6	98.2	37.0	-240212.1	0.0	0.0
37.0	37.0	166.9	-370079.9	0.0	0.0
-240212.1	-240212.1	-370079.9	54.5	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
-0.2	0.0	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.525	6.685	6.685	3.027	90.0	90.0	90.0
DFT	13.754	6.702	6.702	3.062	90.0	90.0	90.0

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

1	2	3	4	5	6
250.4	138.5	117.0	0.0	0.0	18.9
138.5	250.4	117.0	0.0	0.0	-18.9
117.0	117.0	164.4	0.0	0.0	0.0
0.0	0.0	0.0	56.6	0.0	0.0
0.0	0.0	0.0	0.0	56.6	0.0
18.9	-18.9	0.0	0.0	0.0	55.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.889	5.038	5.038	8.128	90.0	90.0	120.0
DFT	14.803	5.028	5.028	8.114	90.0	90.0	120.0

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

1	2	3	4	5	6
375845.6	65.2	-592046.6	187848.9	0.0	-0.6
65.2	-375550.0	216543.8	187848.9	0.0	0.0
-592046.6	216543.8	808826.7	-404295.2	0.0	0.0
187848.9	187848.9	-404295.2	77.5	0.0	0.0
0.0	0.0	0.0	0.0	61.8	0.0
-0.6	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.11	4.661	4.661	6.749	90.0	90.0	120.0
DFT	14.077	4.644	4.644	6.783	90.0	90.0	120.0

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

1	2	3	4	5	6
310.4	186.0	122.9	0.0	0.0	0.0
186.0	310.4	122.9	0.0	0.0	0.0
122.9	122.9	354.0	0.0	0.0	0.0
0.0	0.0	0.0	-13.5	0.0	0.0
0.0	0.0	0.0	0.0	-13.5	0.0
0.0	0.0	0.0	0.0	0.0	62.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.603	6.015	6.015	6.015	90.0	90.0	90.0
DFT	13.731	6.034	6.034	6.034	90.0	90.0	90.0

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

1	2	3	4	5	6
165.6	122.2	122.2	0.0	0.0	0.0
122.2	165.6	122.2	0.0	0.0	0.0
122.2	122.2	165.6	0.0	0.0	0.0
0.0	0.0	0.0	36.0	0.0	0.0
0.0	0.0	0.0	0.0	36.0	0.0
0.0	0.0	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.726	4.307	4.307	5.125	90.0	90.0	120.0
DFT	13.914	4.358	4.358	5.076	90.0	90.0	120.0

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

1	2	3	4	5	6
257.3	168.1	98.2	0.0	0.0	0.0
168.1	257.3	98.2	0.0	0.0	0.0
98.2	98.2	414.5	0.0	0.0	0.0
0.0	0.0	0.0	49.3	0.0	0.0
0.0	0.0	0.0	0.0	49.3	0.0
0.0	0.0	0.0	0.0	0.0	44.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.884	3.815	3.815	3.815	90.0	90.0	90.0
DFT	13.789	3.807	3.807	3.807	90.0	90.0	90.0

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

1	2	3	4	5	6
70.7	177.3	177.3	0.0	0.0	0.0
177.3	70.7	177.3	0.0	0.0	0.0
177.3	177.3	70.7	0.0	0.0	0.0
0.0	0.0	0.0	68.5	0.0	0.0
0.0	0.0	0.0	0.0	68.5	0.0
0.0	0.0	0.0	0.0	0.0	68.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.148	2.64	2.64	8.12	90.0	90.0	90.0
DFT	14.469	2.734	2.734	8.94	90.0	90.0	120.0

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

1	2	3	4	5	6
280.1	10.9	146.6	0.0	0.0	0.0
10.9	280.1	146.6	0.0	0.0	0.0
146.6	146.6	313.6	0.0	0.0	0.0
0.0	0.0	0.0	119.8	0.0	0.0
0.0	0.0	0.0	0.0	119.8	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.717	3.758	3.758	8.336	90.0	90.0	90.0
DFT	14.699	3.764	3.764	8.299	90.0	90.0	90.0

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

1	2	3	4	5	6
316.7	195.2	148.8	0.0	0.0	0.0
195.2	316.7	148.8	0.0	0.0	0.0
148.8	148.8	379.7	0.0	0.0	0.0
0.0	0.0	0.0	113.4	0.0	0.0
0.0	0.0	0.0	0.0	113.4	0.0
0.0	0.0	0.0	0.0	0.0	150.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.438	6.665	6.665	3.251	90.0	90.0	90.0
DFT	14.387	6.664	6.664	3.24	90.0	90.0	90.0

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

1	2	3	4	5	6
211.2	259.6	172.1	0.0	0.0	0.0
259.6	211.2	172.1	0.0	0.0	0.0
172.1	172.1	288.3	0.0	0.0	0.0
0.0	0.0	0.0	149.0	0.0	0.0
0.0	0.0	0.0	0.0	149.0	0.0
0.0	0.0	0.0	0.0	0.0	107.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.545	4.954	4.954	8.213	90.0	90.0	120.0
DFT	14.338	5.001	5.001	7.945	90.0	90.0	120.0

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

1	2	3	4	5	6
179.2	105.4	91.2	0.0	0.0	0.0
105.4	179.2	91.2	0.0	0.0	0.0
91.2	91.2	136.5	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	36.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.233	4.798	4.798	6.875	90.0	90.0	120.0
DFT	15.097	4.836	4.836	6.709	90.0	90.0	120.0

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

1	2	3	4	5	6
175.3	77.6	25.5	0.0	0.0	0.0
77.6	175.3	25.5	0.0	0.0	0.0
25.5	25.5	181.8	0.0	0.0	0.0
0.0	0.0	0.0	-39.0	0.0	0.0
0.0	0.0	0.0	0.0	-39.0	0.0
0.0	0.0	0.0	0.0	0.0	48.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.141	6.094	6.094	6.094	90.0	90.0	90.0
DFT	14.113	6.089	6.089	6.089	90.0	90.0	90.0

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

1	2	3	4	5	6
150.5	119.2	119.2	0.0	0.0	0.0
119.2	150.5	119.2	0.0	0.0	0.0
119.2	119.2	150.5	0.0	0.0	0.0
0.0	0.0	0.0	83.7	0.0	0.0
0.0	0.0	0.0	0.0	83.7	0.0
0.0	0.0	0.0	0.0	0.0	83.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.558	5.497	5.497	8.901	90.0	90.0	120.0
DFT	14.842	5.52	5.52	9.001	90.0	90.0	120.0

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

1	2	3	4	5	6
210.1	101.2	90.4	0.0	0.0	0.0
101.2	210.1	90.4	0.0	0.0	0.0
90.4	90.4	304.0	0.0	0.0	0.0
0.0	0.0	0.0	72.5	0.0	0.0
0.0	0.0	0.0	0.0	72.5	0.0
0.0	0.0	0.0	0.0	0.0	54.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.7	3.807	3.807	16.225	90.0	90.0	90.0
DFT	14.764	3.801	3.801	16.347	90.0	90.0	90.0

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

1	2	3	4	5	6
204.6	136.5	99.6	0.0	0.0	0.0
136.5	204.6	99.6	0.0	0.0	0.0
99.6	99.6	220.8	0.0	0.0	0.0
0.0	0.0	0.0	84.5	0.0	0.0
0.0	0.0	0.0	0.0	84.5	0.0
0.0	0.0	0.0	0.0	0.0	114.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.148	2.64	2.64	4.06	90.0	90.0	90.0
DFT	14.178	2.655	2.655	4.021	90.0	90.0	90.0

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

1	2	3	4	5	6
280.1	10.9	146.6	0.0	0.0	0.0
10.9	280.1	146.6	0.0	0.0	0.0
146.6	146.6	313.6	0.0	0.0	0.0
0.0	0.0	0.0	119.8	0.0	0.0
0.0	0.0	0.0	0.0	119.8	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.628	6.163	6.163	6.163	90.0	90.0	90.0
DFT	15.152	6.235	6.235	6.235	90.0	90.0	90.0

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

1	2	3	4	5	6
3.8	83.2	83.2	0.0	0.0	0.0
83.2	3.8	83.2	0.0	0.0	0.0
83.2	83.2	3.8	0.0	0.0	0.0
0.0	0.0	0.0	62.5	0.0	0.0
0.0	0.0	0.0	0.0	62.5	0.0
0.0	0.0	0.0	0.0	0.0	62.5

Excluded structures (failed due to an error)

• Ni3Sn(D019)(x=0.75)

• Fe2P(C22)(x=0.67)