pair-50 (Ag-Au-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	Ag
0.25	-0.0475	icsd-643301-(10)-[Au3Cd]
0.25	-0.0475	icsd-640726-(01)-[CuSmP2]
0.25	-0.0475	icsd-416747-(10)-[Al3Zr]
0.4	-0.0583	icsd-659829-(10)-[Al2Li3]
0.4	-0.0583	icsd-73839-(01)-[Ni3S2]
0.5556	-0.0584	icsd-639879-(10)-[In5In4]
0.6	-0.0576	icsd-659829-(01)-[Al2Li3]
0.6	-0.0576	icsd-73839-(10)-[Ni3S2]
0.8	-0.0373	icsd-167735-(10)-[Ru2B3]
1.0	0.0	Au

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-105521-(10)-[Al5W]	-2.98483	-2.98168
icsd-107998-(10)-[MoNi4]	-2.97645	-2.97282
icsd-97006-(10)-[InMg2]	-2.97498	-2.97059
icsd-181127-(10)-[Auricupride-AuCu3]	-2.95967	-2.95823
icsd-648572-(01)-[CuInPt2]	-2.95967	-2.95822
icsd-99787-(10)-[Fe3Pt]	-2.95967	-2.95822
icsd-609153-(01)-[AlPt3]	-2.95967	-2.95849
icsd-69199-(01)-[U3Si]	-2.95966	-2.95869
icsd-416747-(01)-[Al3Zr]	-2.95644	-2.95707
icsd-640726-(10)-[CuSmP2]	-2.95644	-2.95707
icsd-643301-(01)-[Au3Cd]	-2.95644	-2.95707
icsd-649037-(01)-[Ni3Ti]	-2.9561	-2.95491
icsd-420250-(01)-[LiPd2Tl]	-2.95508	-2.95599
icsd-105191-(01)-[Al3Ti]	-2.95508	-2.95599
icsd-150584-(10)-[Fe13Ge3]	-2.95386	-2.94892
icsd-104506-(01)-[Ni3Sn]	-2.95335	-2.95117
icsd-260285-(01)-[UCl3]	-2.95331	-2.95135
icsd-155842-(10)-[Co5Fe11]	-2.93297	-2.93036
icsd-188260-(10)-[Heusler-AlCu2Mn]	-2.92153	-2.92441
icsd-189695-(01)-[CuHg2Ti]	-2.92153	-2.92441
icsd-58745-(01)-[Fe6Ge6Mg]	-2.91618	-2.90655
icsd-58607-(10)-[Au2Ti]	-2.91338	-2.91268
icsd-58471-(01)-[CuZr2]	-2.91318	-2.91266
icsd-652553-(10)-[AlCr2-MoSi2]	-2.91316	-2.91265
icsd-69557-(10)-[CdI2(hP9)]	-2.90192	-2.90112
icsd-611176-(01)-[Fe2P]	-2.90007	-2.88669
icsd-105726-(01)-[Pd5Ti3]	-2.89646	-2.89604
icsd-103995-(01)-[Ga3Ti2]	-2.89103	-2.8909
icsd-42773-(10)-[IrGe4]	-2.89041	-2.89659
icsd-629380-(10)-[Al3Os2]	-2.88664	-2.88609
icsd-635642-(01)-[Hg5Mn2]	-2.8805	-2.87994
icsd-16504-(01)-[CrSi2]	-2.87997	-2.88173
icsd-629406-(10)-[Cu4Ti3]	-2.86263	-2.85787
icsd-659829-(01)-[Al2Li3]	-2.85212	-2.85893
icsd-161133-(10)-[Fe2Si(HT)]	-2.84768	-2.84712
icsd-105948-(01)-[InNi2]	-2.84768	-2.84712
icsd-42428-(01)-[Fe3Pt]	-2.84632	-2.84608
icsd-108707-(01)-[HgMn]	-2.84629	-2.84595
icsd-59508-(01)-[AuCu]	-2.84628	-2.84595
icsd-633467-(01)-[FeSe(tP2)]	-2.84626	-2.84594
icsd-106325-(01)-[BiIn]	-2.84619	-2.84595
icsd-611457-(01)-[NbAs]	-2.84339	-2.84264
icsd-105636-(01)-[PbU]	-2.84337	-2.84264
icsd-59586-(01)-[Pd5Th3]	-2.8369	-2.83671
icsd-5258-(01)-[FeSi2]	-2.8312	-2.83146
icsd-639879-(10)-[In5In4]	-2.83008	-2.83131
icsd-659806-(01)-[GeTe(subcell)]	-2.82912	-2.82889
icsd-639037-(01)-[HgIn]	-2.82912	-2.82889
icsd-52294-(01)-[GeTe(supercell)]	-2.82905	-2.8289
icsd-611618-(01)-[TiAs]	-2.82761	-2.82772
icsd-618702-(01)-[ScTe]	-2.8276	-2.82772
icsd-168897-(01)-[LaI]	-2.82624	-2.82628
icsd-626692-(01)-[Nickeline-NiAs]	-2.82623	-2.82628
icsd-246555-(10)-[Co2Nd]	-2.82531	-2.82588
icsd-100654-(01)-[BiSe]	-2.82436	-2.82348
icsd-659856-(01)-[LiPt]	-2.82342	-2.82345
icsd-644708-(01)-[WC]	-2.82333	-2.82344
icsd-102712-(01)-[CoU]	-2.81547	-2.81174
icsd-625334-(01)-[Laves(2H)-MgZn2]	-2.81298	-2.81242
icsd-239-(10)-[Cu3Se2]	-2.81262	-2.81288
icsd-103775-(01)-[NaTl]	-2.81157	-2.81117
icsd-240119-(01)-[AlLi]	-2.81157	-2.81107
icsd-650527-(01)-[CsCl]	-2.80615	-2.80366
icsd-610464-(10)-[PbClF/Cu2Sb]	-2.80285	-2.80175
icsd-409859-(10)-[La2Sb]	-2.8017	-2.80163
icsd-648748-(10)-[Pd4Se]	-2.79914	-2.79485
icsd-16606-(10)-[Nb3Te4]	-2.79682	-2.79391
icsd-655706-(10)-[Cu2Te(HT)]	-2.79098	-2.79045
icsd-103995-(10)-[Ga3Ti2]	-2.78948	-2.78809
icsd-629406-(01)-[Cu4Ti3]	-2.78829	-2.78433
icsd-639879-(01)-[In5In4]	-2.77996	-2.78003
icsd-618295-(01)-[MoC1-x]	-2.77318	-2.77129
icsd-167735-(10)-[Ru2B3]	-2.77063	-2.76783
icsd-635060-(01)-[Fersilicite-FeSi]	-2.76278	-2.75523
icsd-629380-(01)-[Al3Os2]	-2.75597	-2.75481
icsd-659829-(10)-[Al2Li3]	-2.75392	-2.75574
icsd-169457-(10)-[ZrH2]	-2.7479	-2.75827
icsd-611176-(10)-[Fe2P]	-2.74076	-2.72969
icsd-105726-(10)-[Pd5Ti3]	-2.74002	-2.74047
icsd-69557-(01)-[CdI2(hP9)]	-2.72927	-2.72961
icsd-59586-(10)-[Pd5Th3]	-2.72429	-2.72515
icsd-16606-(01)-[Nb3Te4]	-2.71694	-2.72136
icsd-262070-(01)-[AlLi(hP8)]	-2.71489	-2.71447
icsd-185626-(10)-[Al3Ni2]	-2.71442	-2.71262
icsd-58607-(01)-[Au2Ti]	-2.70986	-2.70942
icsd-652553-(01)-[AlCr2-MoSi2]	-2.70979	-2.70946
icsd-58471-(10)-[CuZr2]	-2.70975	-2.70949
icsd-16504-(10)-[CrSi2]	-2.70856	-2.70808
icsd-416747-(10)-[Al3Zr]	-2.70587	-2.70097
icsd-640726-(01)-[CuSmP2]	-2.70587	-2.70097
icsd-643301-(10)-[Au3Cd]	-2.70584	-2.70094
icsd-189711-(01)-[Heusler(alloy)-AlLiSi]	-2.70429	-2.704
icsd-639227-(10)-[Si2U3]	-2.7033	-2.70405
icsd-649037-(10)-[Ni3Ti]	-2.70222	-2.699
icsd-648572-(10)-[CuInPt2]	-2.70167	-2.70138
icsd-181127-(01)-[Auricupride-AuCu3]	-2.70167	-2.70139
icsd-69199-(10)-[U3Si]	-2.70166	-2.7021
icsd-609153-(10)-[AlPt3]	-2.70166	-2.7018
icsd-99787-(01)-[Fe3Pt]	-2.70164	-2.7013
icsd-105191-(10)-[Al3Ti]	-2.70107	-2.70089
icsd-420250-(10)-[LiPd2Tl]	-2.70107	-2.70089
icsd-104506-(10)-[Ni3Sn]	-2.70069	-2.69655
icsd-260285-(10)-[UCl3]	-2.70068	-2.69628
icsd-30446-(01)-[Fe2B]	-2.6945	-2.69575
icsd-155842-(01)-[Co5Fe11]	-2.69382	-2.70205
icsd-161133-(01)-[Fe2Si(HT)]	-2.688	-2.68908
icsd-105948-(10)-[InNi2]	-2.688	-2.68908
icsd-106786-(10)-[Hg2Pt]	-2.67809	-2.68073
icsd-639227-(01)-[Si2U3]	-2.67576	-2.67506
icsd-73839-(10)-[Ni3S2]	-2.67248	-2.66156
icsd-107998-(01)-[MoNi4]	-2.66846	-2.66726
icsd-188260-(01)-[Heusler-AlCu2Mn]	-2.66812	-2.66781
icsd-189695-(10)-[CuHg2Ti]	-2.66812	-2.66781
icsd-185626-(01)-[Al3Ni2]	-2.64613	-2.64886
icsd-635208-(10)-[CoGa3]	-2.6454	-2.68206
icsd-167735-(01)-[Ru2B3]	-2.64535	-2.64522
icsd-105521-(01)-[Al5W]	-2.64131	-2.64185
icsd-409859-(01)-[La2Sb]	-2.63839	-2.638
icsd-638227-(10)-[Fluorite-CaF2]	-2.6362	-2.63571
icsd-248490-(10)-[Pt2Si]	-2.63603	-2.63583
icsd-610464-(01)-[PbClF/Cu2Sb]	-2.63602	-2.63825
icsd-635642-(10)-[Hg5Mn2]	-2.63542	-2.65118
icsd-30446-(10)-[Fe2B]	-2.63285	-2.6312
icsd-55492-(01)-[BaPt]	-2.63192	-2.63566
icsd-150584-(01)-[Fe13Ge3]	-2.62252	-2.62522
icsd-5258-(10)-[FeSi2]	-2.61478	-2.61511
icsd-161109-(01)-[CoSn]	-2.60455	-2.59959
icsd-239-(01)-[Cu3Se2]	-2.60033	-2.59993
icsd-655706-(01)-[Cu2Te(HT)]	-2.58525	-2.58558
icsd-97006-(01)-[InMg2]	-2.57815	-2.57946
icsd-106786-(01)-[Hg2Pt]	-2.56787	-2.57313
icsd-42773-(01)-[IrGe4]	-2.56746	-2.57104
icsd-181788-(01)-[NaCl]	-2.55149	-2.5511
icsd-42472-(01)-[CoO]	-2.55149	-2.55099
icsd-424636-(10)-[MnGa4]	-2.54834	-2.54884
icsd-108762-(10)-[Hg4Pt]	-2.54833	-2.54884
icsd-639148-(10)-[NiHg4]	-2.54833	-2.54884
icsd-625334-(10)-[Laves(2H)-MgZn2]	-2.53712	-2.53681
icsd-73839-(01)-[Ni3S2]	-2.53061	-2.53364
icsd-169457-(01)-[ZrH2]	-2.51802	-2.51721
icsd-248490-(01)-[Pt2Si]	-2.51802	-2.51699
icsd-638227-(01)-[Fluorite-CaF2]	-2.518	-2.51736
icsd-246555-(01)-[Co2Nd]	-2.51785	-2.51741
icsd-648748-(01)-[Pd4Se]	-2.51154	-2.50992
icsd-189711-(10)-[Heusler(alloy)-AlLiSi]	-2.46982	-2.46957
icsd-635208-(01)-[CoGa3]	-2.45263	-2.47301
icsd-58745-(10)-[Fe6Ge6Mg]	-2.40922	-2.42535
icsd-639148-(01)-[NiHg4]	-2.29454	-2.29596
icsd-108762-(01)-[Hg4Pt]	-2.29454	-2.29596
icsd-424636-(01)-[MnGa4]	-2.29454	-2.29596

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.117	6.618	6.618	6.618	90.0	90.0	90.0
DFT	17.987	6.602	6.602	6.602	90.0	90.0	90.0

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

1	2	3	4	5	6
103.8	95.8	95.8	0.0	0.0	0.0
95.8	103.8	95.8	0.0	0.0	0.0
95.8	95.8	103.8	0.0	0.0	0.0
0.0	0.0	0.0	41.2	0.0	0.0
0.0	0.0	0.0	0.0	41.2	0.0
0.0	0.0	0.0	0.0	0.0	41.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.143	4.73	4.73	5.618	90.0	90.0	120.0
DFT	18.223	4.728	4.728	5.649	90.0	90.0	120.0

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

1	2	3	4	5	6
155.9	116.4	85.9	0.0	0.0	0.0
116.4	155.9	85.9	0.0	0.0	0.0
85.9	85.9	226.8	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	4.2	0.0
0.0	0.0	0.0	0.0	0.0	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.82	2.943	2.943	4.751	90.0	90.0	120.0
DFT	17.795	2.918	2.918	4.826	90.0	90.0	120.0

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

1	2	3	4	5	6
123.1	95.5	101.9	0.0	0.0	0.0
95.5	123.1	101.9	0.0	0.0	0.0
101.9	101.9	216.4	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	13.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.9	6.583	6.583	4.13	90.0	90.0	90.0
DFT	17.789	6.553	6.553	4.143	90.0	90.0	90.0

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

1	2	3	4	5	6
120.0	67.2	78.5	0.0	0.0	-11.5
67.2	120.0	78.5	0.0	0.0	11.5
78.5	78.5	110.3	0.0	0.0	0.0
0.0	0.0	0.0	43.2	0.0	0.0
0.0	0.0	0.0	0.0	43.2	0.0
-11.5	11.5	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.084	4.171	4.171	8.315	90.0	90.0	90.0
DFT	17.793	4.135	4.135	8.326	90.0	90.0	90.0

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

1	2	3	4	5	6
110.5	73.3	89.2	0.0	0.0	0.0
73.3	110.5	89.2	0.0	0.0	0.0
89.2	89.2	142.5	0.0	0.0	0.0
0.0	0.0	0.0	37.6	0.0	0.0
0.0	0.0	0.0	0.0	37.6	0.0
0.0	0.0	0.0	0.0	0.0	36.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.037	3.304	3.304	3.304	90.0	90.0	90.0
DFT	17.897	3.296	3.296	3.296	90.0	90.0	90.0

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

1	2	3	4	5	6
98.0	105.6	105.6	0.0	0.0	0.0
105.6	98.0	105.6	0.0	0.0	0.0
105.6	105.6	98.0	0.0	0.0	0.0
0.0	0.0	0.0	60.5	0.0	0.0
0.0	0.0	0.0	0.0	60.5	0.0
0.0	0.0	0.0	0.0	0.0	60.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.773	4.143	4.143	4.143	90.0	90.0	90.0
DFT	17.78	4.143	4.143	4.143	90.0	90.0	90.0

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

1	2	3	4	5	6
125.3	84.4	84.4	0.0	0.0	0.0
84.4	125.3	84.4	0.0	0.0	0.0
84.4	84.4	125.3	0.0	0.0	0.0
0.0	0.0	0.0	42.0	0.0	0.0
0.0	0.0	0.0	0.0	42.0	0.0
0.0	0.0	0.0	0.0	0.0	42.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.113	4.044	4.044	7.013	90.0	90.0	90.0
DFT	19.042	4.013	4.013	7.094	90.0	90.0	90.0

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

1	2	3	4	5	6
96.3	90.9	66.3	0.0	0.0	0.0
90.9	96.3	66.3	0.0	0.0	0.0
66.3	66.3	132.9	0.0	0.0	0.0
0.0	0.0	0.0	-36.4	0.0	0.0
0.0	0.0	0.0	0.0	-36.4	0.0
0.0	0.0	0.0	0.0	0.0	52.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.102	4.167	4.167	16.678	90.0	90.0	90.0
DFT	17.787	4.142	4.142	16.584	90.0	90.0	90.0

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

1	2	3	4	5	6
113.1	74.9	81.4	0.0	0.0	0.0
74.9	113.1	81.4	0.0	0.0	0.0
81.4	81.4	127.6	0.0	0.0	0.0
0.0	0.0	0.0	35.5	0.0	0.0
0.0	0.0	0.0	0.0	35.5	0.0
0.0	0.0	0.0	0.0	0.0	36.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.615	5.3	5.3	5.3	90.0	90.0	90.0
DFT	18.478	5.288	5.288	5.288	90.0	90.0	90.0

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

1	2	3	4	5	6
43.6	133.3	133.3	0.0	0.0	0.0
133.3	43.6	133.3	0.0	0.0	0.0
133.3	133.3	43.6	0.0	0.0	0.0
0.0	0.0	0.0	-78.9	0.0	0.0
0.0	0.0	0.0	0.0	-78.9	0.0
0.0	0.0	0.0	0.0	0.0	-78.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.434	7.308	7.308	3.638	90.0	90.0	90.0
DFT	19.256	7.265	7.265	3.649	90.0	90.0	90.0

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

1	2	3	4	5	6
99.7	136.3	87.2	0.0	0.0	0.0
136.3	99.7	87.2	0.0	0.0	0.0
87.2	87.2	89.5	0.0	0.0	0.0
0.0	0.0	0.0	43.0	0.0	0.0
0.0	0.0	0.0	0.0	43.0	0.0
0.0	0.0	0.0	0.0	0.0	22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.948	5.868	5.868	4.816	90.0	90.0	120.0
DFT	17.781	5.838	5.838	4.819	90.0	90.0	120.0

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

1	2	3	4	5	6
137.7	82.9	73.0	0.0	0.0	0.0
82.9	137.7	73.0	0.0	0.0	0.0
73.0	73.0	154.1	0.0	0.0	0.0
0.0	0.0	0.0	23.4	0.0	0.0
0.0	0.0	0.0	0.0	23.4	0.0
0.0	0.0	0.0	0.0	0.0	27.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.113	2.901	14.043	8.004	90.0	90.0	90.0
DFT	17.975	2.86	14.022	8.069	90.0	90.0	90.0

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

1	2	3	4	5	6
165.7	93.6	99.4	0.0	0.0	0.0
93.6	153.1	116.5	0.0	0.0	0.0
99.4	116.5	171.5	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.477	4.109	4.109	6.922	90.0	90.0	90.0
DFT	19.028	3.999	3.999	7.14	90.0	90.0	90.0

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

1	2	3	4	5	6
90.5	70.2	67.3	0.0	0.0	0.0
70.2	90.5	67.3	0.0	0.0	0.0
67.3	67.3	145.9	0.0	0.0	0.0
0.0	0.0	0.0	-34.1	0.0	0.0
0.0	0.0	0.0	0.0	-34.1	0.0
0.0	0.0	0.0	0.0	0.0	40.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.06	5.882	5.882	4.822	90.0	90.0	120.0
DFT	17.821	5.818	5.818	4.863	90.0	90.0	120.0

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

1	2	3	4	5	6
132.1	75.6	76.0	0.0	0.0	0.0
75.6	132.1	76.0	0.0	0.0	0.0
76.0	76.0	134.2	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	28.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.07	5.885	5.885	9.64	90.0	90.0	120.0
DFT	17.798	5.835	5.835	9.658	90.0	90.0	120.0

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

1	2	3	4	5	6
130.4	73.3	70.6	0.0	0.0	0.0
73.3	130.4	70.6	0.0	0.0	0.0
70.6	70.6	134.7	0.0	0.0	0.0
0.0	0.0	0.0	24.3	0.0	0.0
0.0	0.0	0.0	0.0	24.3	0.0
0.0	0.0	0.0	0.0	0.0	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.089	2.894	13.96	8.06	90.0	90.0	90.0
DFT	18.017	2.865	13.994	8.087	90.0	90.0	90.0

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

1	2	3	4	5	6
145.4	81.2	81.2	0.0	0.0	0.0
81.2	164.2	112.8	0.0	0.0	0.0
81.2	112.8	164.2	0.0	0.0	0.0
0.0	0.0	0.0	25.7	0.0	0.0
0.0	0.0	0.0	0.0	13.8	0.0
0.0	0.0	0.0	0.0	0.0	13.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.216	6.618	6.618	4.159	90.0	90.0	90.0
DFT	17.803	6.543	6.543	4.158	90.0	90.0	90.0

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

1	2	3	4	5	6
141.9	88.9	93.6	0.0	0.0	-7.8
88.9	141.9	93.6	0.0	0.0	7.8
93.6	93.6	125.9	0.0	0.0	0.0
0.0	0.0	0.0	38.1	0.0	0.0
0.0	0.0	0.0	0.0	38.1	0.0
-7.8	7.8	0.0	0.0	0.0	30.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.803	5.062	5.062	9.628	90.0	90.0	120.0
DFT	18.641	5.511	5.511	8.503	90.0	90.0	120.0

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

1	2	3	4	5	6
136.5	83.7	76.1	0.0	0.0	0.0
83.7	136.5	76.1	0.0	0.0	0.0
76.1	76.1	162.4	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	26.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.374	5.044	5.044	7.506	90.0	90.0	120.0
DFT	18.063	5.001	5.001	7.504	90.0	90.0	120.0

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

1	2	3	4	5	6
167.2	101.9	69.8	0.0	0.0	0.0
101.9	167.2	69.8	0.0	0.0	0.0
69.8	69.8	160.0	0.0	0.0	0.0
0.0	0.0	0.0	-33.5	0.0	0.0
0.0	0.0	0.0	0.0	-33.5	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.348	6.646	6.646	6.646	90.0	90.0	90.0
DFT	17.895	6.591	6.591	6.591	90.0	90.0	90.0

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

1	2	3	4	5	6
121.7	132.9	132.9	0.0	0.0	0.0
132.9	121.7	132.9	0.0	0.0	0.0
132.9	132.9	121.7	0.0	0.0	0.0
0.0	0.0	0.0	55.2	0.0	0.0
0.0	0.0	0.0	0.0	55.2	0.0
0.0	0.0	0.0	0.0	0.0	55.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.304	4.738	4.738	5.65	90.0	90.0	120.0
DFT	18.134	4.727	4.727	5.623	90.0	90.0	120.0

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

1	2	3	4	5	6
138.5	110.5	44.1	0.0	0.0	0.2
110.5	119.7	41.0	0.0	0.0	0.0
44.1	41.0	166.3	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
0.2	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	18.06	4.165	4.165	4.165	90.0	90.0	90.0
DFT	17.779	4.143	4.143	4.143	90.0	90.0	90.0

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

1	2	3	4	5	6
115.9	74.7	74.7	0.0	0.0	0.0
74.7	115.9	74.7	0.0	0.0	0.0
74.7	74.7	115.9	0.0	0.0	0.0
0.0	0.0	0.0	35.1	0.0	0.0
0.0	0.0	0.0	0.0	35.1	0.0
0.0	0.0	0.0	0.0	0.0	35.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.93	2.956	2.956	9.477	90.0	90.0	120.0
DFT	17.776	2.923	2.923	9.612	90.0	90.0	120.0

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

1	2	3	4	5	6
131.6	90.2	108.7	0.0	0.0	0.0
90.2	131.6	108.7	0.0	0.0	0.0
108.7	108.7	221.6	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	20.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.846	4.154	4.154	8.274	90.0	90.0	90.0
DFT	17.776	4.146	4.146	8.273	90.0	90.0	90.0

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

1	2	3	4	5	6
113.6	77.7	76.5	0.0	0.0	0.0
77.7	113.6	76.5	0.0	0.0	0.0
76.5	76.5	132.7	0.0	0.0	0.0
0.0	0.0	0.0	41.3	0.0	0.0
0.0	0.0	0.0	0.0	41.3	0.0
0.0	0.0	0.0	0.0	0.0	43.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.127	9.249	7.157	2.893	90.0	90.0	108.84
DFT	18.961	7.329	7.329	3.53	90.0	90.0	90.0

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

1	2	3	4	5	6
158.5	100.2	87.8	0.0	0.0	1.7
100.2	155.7	77.0	0.0	0.0	-8.0
87.8	77.0	162.2	0.0	0.0	-10.6
0.0	0.0	0.0	17.9	-2.1	0.0
0.0	0.0	0.0	-2.1	7.7	0.0
1.7	-8.0	-10.6	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.797	5.066	5.066	9.61	90.0	90.0	120.0
DFT	19.383	5.517	5.517	8.825	90.0	90.0	120.0

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

1	2	3	4	5	6
146.0	92.0	91.2	0.0	0.0	0.0
92.0	146.0	91.2	0.0	0.0	0.0
91.2	91.2	219.2	0.0	0.0	0.0
0.0	0.0	0.0	25.2	0.0	0.0
0.0	0.0	0.0	0.0	25.2	0.0
0.0	0.0	0.0	0.0	0.0	27.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.084	5.02	5.02	7.457	90.0	90.0	120.0
DFT	18.084	5.017	5.017	7.467	90.0	90.0	120.0

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

1	2	3	4	5	6
159.4	90.9	54.0	0.0	0.0	0.0
90.9	159.4	54.0	0.0	0.0	0.0
54.0	54.0	156.0	0.0	0.0	0.0
0.0	0.0	0.0	-43.1	0.0	0.0
0.0	0.0	0.0	0.0	-43.1	0.0
0.0	0.0	0.0	0.0	0.0	34.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.01	6.605	6.605	6.605	90.0	90.0	90.0
DFT	17.887	6.59	6.59	6.59	90.0	90.0	90.0

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

1	2	3	4	5	6
102.7	115.7	115.7	0.0	0.0	0.0
115.7	102.7	115.7	0.0	0.0	0.0
115.7	115.7	102.7	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.863	5.869	5.869	9.583	90.0	90.0	120.0
DFT	17.747	5.843	5.843	9.606	90.0	90.0	120.0

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

1	2	3	4	5	6
140.5	81.0	74.0	0.0	0.0	0.0
81.0	140.5	74.0	0.0	0.0	0.0
74.0	74.0	161.4	0.0	0.0	0.0
0.0	0.0	0.0	27.0	0.0	0.0
0.0	0.0	0.0	0.0	27.0	0.0
0.0	0.0	0.0	0.0	0.0	29.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.865	4.151	4.151	16.591	90.0	90.0	90.0
DFT	17.752	4.129	4.129	16.659	90.0	90.0	90.0

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

1	2	3	4	5	6
122.4	80.9	82.7	0.0	0.0	0.0
80.9	122.4	82.7	0.0	0.0	0.0
82.7	82.7	125.0	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	41.9	0.0
0.0	0.0	0.0	0.0	0.0	41.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.951	2.937	2.937	4.161	90.0	90.0	90.0
DFT	17.74	2.904	2.904	4.206	90.0	90.0	90.0

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

1	2	3	4	5	6
129.7	58.9	84.0	0.0	0.0	0.0
58.9	129.7	84.0	0.0	0.0	0.0
84.0	84.0	140.6	0.0	0.0	0.0
0.0	0.0	0.0	37.0	0.0	0.0
0.0	0.0	0.0	0.0	37.0	0.0
0.0	0.0	0.0	0.0	0.0	23.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.106	6.617	6.617	6.617	90.0	90.0	90.0
DFT	17.919	6.594	6.594	6.594	90.0	90.0	90.0

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

1	2	3	4	5	6
109.9	112.8	112.8	0.0	0.0	0.0
112.8	109.9	112.8	0.0	0.0	0.0
112.8	112.8	109.9	0.0	0.0	0.0
0.0	0.0	0.0	57.2	0.0	0.0
0.0	0.0	0.0	0.0	57.2	0.0
0.0	0.0	0.0	0.0	0.0	57.2