gtinv-272 (Al-Pt-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
0.3333	-0.8899	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.8899	icsd-248490-01-[Pt2Si]
0.3333	-0.8899	icsd-169457-01-[ZrH2]
0.4	-0.9927	icsd-185626-01-[Al3Ni2]
0.5	-1.0415	icsd-635060-01-[Fersilicite-FeSi]
0.6667	-0.809	icsd-58607-10-[Au2Ti]
0.6667	-0.809	icsd-58471-01-[CuZr2]
0.6667	-0.809	icsd-652553-10-[AlCr2-MoSi2]
0.6667	-0.809	icsd-655706-10-[Cu2Te(HT)]
0.75	-0.6851	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.6851	icsd-609153-01-[AlPt3]
0.75	-0.6851	icsd-69199-01-[U3Si]
0.75	-0.6851	icsd-99787-10-[Fe3Pt]
0.75	-0.6851	icsd-648572-01-[CuInPt2]
1.0	0.0	Pt

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-648572-01-[CuInPt2]	-5.66235	-5.66246
icsd-181127-10-[Auricupride-AuCu3]	-5.66235	-5.66246
icsd-99787-10-[Fe3Pt]	-5.66235	-5.66245
icsd-609153-01-[AlPt3]	-5.66235	-5.66244
icsd-69199-01-[U3Si]	-5.66235	-5.66246
icsd-155842-10-[Co5Fe11]	-5.62048	-5.62329
icsd-58471-01-[CuZr2]	-5.61381	-5.6136
icsd-652553-10-[AlCr2-MoSi2]	-5.61381	-5.61361
icsd-58607-10-[Au2Ti]	-5.61381	-5.6136
icsd-649037-01-[Ni3Ti]	-5.60969	-5.60835
icsd-105948-01-[InNi2]	-5.60747	-5.60755
icsd-161133-10-[Fe2Si(HT)]	-5.60747	-5.60754
icsd-638227-10-[Fluorite-CaF2]	-5.60106	-5.6011
icsd-169457-10-[ZrH2]	-5.60106	-5.60117
icsd-248490-10-[Pt2Si]	-5.60106	-5.60116
icsd-416747-01-[Al3Zr]	-5.59879	-5.59921
icsd-640726-10-[CuSmP2]	-5.59879	-5.59921
icsd-643301-01-[Au3Cd]	-5.59879	-5.5992
icsd-260285-01-[UCl3]	-5.597	-5.59622
icsd-104506-01-[Ni3Sn]	-5.59698	-5.59625
icsd-59586-01-[Pd5Th3]	-5.57263	-5.57321
icsd-105726-01-[Pd5Ti3]	-5.56387	-5.56395
icsd-105521-10-[Al5W]	-5.54922	-5.54966
icsd-105191-01-[Al3Ti]	-5.54653	-5.54586
icsd-420250-01-[LiPd2Tl]	-5.54653	-5.54586
icsd-107998-10-[MoNi4]	-5.53947	-5.53896
icsd-5258-01-[FeSi2]	-5.539	-5.53879
icsd-629380-10-[Al3Os2]	-5.53372	-5.53367
icsd-185626-10-[Al3Ni2]	-5.52428	-5.52268
icsd-103995-01-[Ga3Ti2]	-5.50936	-5.50978
icsd-97006-10-[InMg2]	-5.50927	-5.50979
icsd-610464-10-[PbClF/Cu2Sb]	-5.50556	-5.50576
icsd-635060-01-[Fersilicite-FeSi]	-5.50142	-5.50024
icsd-635642-01-[Hg5Mn2]	-5.49995	-5.50735
icsd-611176-01-[Fe2P]	-5.48749	-5.4869
icsd-409859-10-[La2Sb]	-5.48447	-5.48446
icsd-639879-10-[In5In4]	-5.46493	-5.46431
icsd-639227-10-[Si2U3]	-5.45815	-5.45876
icsd-16504-01-[CrSi2]	-5.45653	-5.45734
icsd-42773-10-[IrGe4]	-5.45281	-5.44991
icsd-188260-10-[Heusler-AlCu2Mn]	-5.44899	-5.45096
icsd-189695-01-[CuHg2Ti]	-5.44899	-5.45096
icsd-30446-01-[Fe2B]	-5.44719	-5.44711
icsd-150584-10-[Fe13Ge3]	-5.44453	-5.44429
icsd-106786-10-[Hg2Pt]	-5.40712	-5.40756
icsd-648748-10-[Pd4Se]	-5.40516	-5.40545
icsd-106325-01-[BiIn]	-5.38733	-5.38726
icsd-102712-01-[CoU]	-5.38733	-5.38728
icsd-650527-01-[CsCl]	-5.38732	-5.38719
icsd-42428-01-[Fe3Pt]	-5.38729	-5.38727
icsd-633467-01-[FeSe(tP2)]	-5.38728	-5.38716
icsd-108707-01-[HgMn]	-5.38727	-5.38715
icsd-59508-01-[AuCu]	-5.38725	-5.38713
icsd-611457-01-[NbAs]	-5.37541	-5.37425
icsd-105636-01-[PbU]	-5.37535	-5.37421
icsd-55492-01-[BaPt]	-5.36306	-5.36328
icsd-69557-10-[CdI2(hP9)]	-5.35332	-5.3536
icsd-618295-01-[MoC1-x]	-5.35302	-5.35336
icsd-58745-01-[Fe6Ge6Mg]	-5.31545	-5.32183
icsd-659829-01-[Al2Li3]	-5.29093	-5.28839
icsd-635208-10-[CoGa3]	-5.28363	-5.28643
icsd-629406-10-[Cu4Ti3]	-5.28279	-5.28245
icsd-644708-01-[WC]	-5.26305	-5.26285
icsd-659856-01-[LiPt]	-5.26305	-5.26284
icsd-167735-10-[Ru2B3]	-5.25338	-5.25427
icsd-626692-01-[Nickeline-NiAs]	-5.25321	-5.25268
icsd-168897-01-[LaI]	-5.25321	-5.25268
icsd-611618-01-[TiAs]	-5.25062	-5.25033
icsd-618702-01-[ScTe]	-5.25062	-5.25033
icsd-185626-01-[Al3Ni2]	-5.24632	-5.246
icsd-659806-01-[GeTe(subcell)]	-5.24599	-5.24619
icsd-639037-01-[HgIn]	-5.24599	-5.24619
icsd-52294-01-[GeTe(supercell)]	-5.24598	-5.24619
icsd-73839-10-[Ni3S2]	-5.24545	-5.2483
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-5.19391	-5.19448
icsd-16606-01-[Nb3Te4]	-5.16605	-5.16715
icsd-100654-01-[BiSe]	-5.14898	-5.14911
icsd-239-10-[Cu3Se2]	-5.14283	-5.14282
icsd-639879-01-[In5In4]	-5.14111	-5.1408
icsd-108762-10-[Hg4Pt]	-5.11838	-5.11819
icsd-639148-10-[NiHg4]	-5.11838	-5.11819
icsd-424636-10-[MnGa4]	-5.11838	-5.11819
icsd-16606-10-[Nb3Te4]	-5.09186	-5.0934
icsd-629380-01-[Al3Os2]	-5.07391	-5.07442
icsd-181788-01-[NaCl]	-5.06784	-5.06785
icsd-42472-01-[CoO]	-5.06784	-5.06766
icsd-639227-01-[Si2U3]	-5.01929	-5.01938
icsd-239-01-[Cu3Se2]	-5.01627	-5.01594
icsd-103995-10-[Ga3Ti2]	-5.01194	-5.01331
icsd-638227-01-[Fluorite-CaF2]	-5.00596	-5.00619
icsd-248490-01-[Pt2Si]	-5.00596	-5.00618
icsd-169457-01-[ZrH2]	-5.00594	-5.00617
icsd-246555-10-[Co2Nd]	-4.99694	-4.9967
icsd-655706-10-[Cu2Te(HT)]	-4.99408	-4.99397
icsd-105726-10-[Pd5Ti3]	-4.97989	-4.97958
icsd-625334-01-[Laves(2H)-MgZn2]	-4.97041	-4.97044
icsd-240119-01-[AlLi]	-4.96863	-4.96832
icsd-103775-01-[NaTl]	-4.96859	-4.96821
icsd-161109-01-[CoSn]	-4.9348	-4.9367
icsd-629406-01-[Cu4Ti3]	-4.89874	-4.89828
icsd-611176-10-[Fe2P]	-4.89781	-4.8988
icsd-610464-01-[PbClF/Cu2Sb]	-4.87751	-4.87776
icsd-59586-10-[Pd5Th3]	-4.87729	-4.87403
icsd-262070-01-[AlLi(hP8)]	-4.85702	-4.85698
icsd-659829-10-[Al2Li3]	-4.85159	-4.85201
icsd-58607-01-[Au2Ti]	-4.83467	-4.83461
icsd-652553-01-[AlCr2-MoSi2]	-4.83461	-4.83457
icsd-58471-10-[CuZr2]	-4.8346	-4.83457
icsd-409859-01-[La2Sb]	-4.80985	-4.80977
icsd-30446-10-[Fe2B]	-4.80811	-4.80752
icsd-73839-01-[Ni3S2]	-4.79198	-4.79175
icsd-16504-10-[CrSi2]	-4.78716	-4.78708
icsd-161133-01-[Fe2Si(HT)]	-4.7538	-4.75407
icsd-105948-10-[InNi2]	-4.7538	-4.75407
icsd-5258-10-[FeSi2]	-4.72434	-4.72427
icsd-106786-01-[Hg2Pt]	-4.71008	-4.71031
icsd-69557-01-[CdI2(hP9)]	-4.63958	-4.63962
icsd-155842-01-[Co5Fe11]	-4.54954	-4.54715
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-4.53855	-4.53835
icsd-635642-10-[Hg5Mn2]	-4.50078	-4.51208
icsd-655706-01-[Cu2Te(HT)]	-4.44283	-4.44282
icsd-643301-10-[Au3Cd]	-4.40772	-4.40722
icsd-640726-01-[CuSmP2]	-4.40763	-4.40713
icsd-416747-10-[Al3Zr]	-4.40761	-4.40709
icsd-648572-10-[CuInPt2]	-4.39875	-4.398
icsd-181127-01-[Auricupride-AuCu3]	-4.39875	-4.398
icsd-609153-10-[AlPt3]	-4.39874	-4.3978
icsd-69199-10-[U3Si]	-4.39873	-4.39779
icsd-99787-01-[Fe3Pt]	-4.39872	-4.39797
icsd-649037-10-[Ni3Ti]	-4.39316	-4.39151
icsd-260285-10-[UCl3]	-4.39014	-4.39011
icsd-104506-10-[Ni3Sn]	-4.39008	-4.38997
icsd-105191-10-[Al3Ti]	-4.38065	-4.38086
icsd-420250-10-[LiPd2Tl]	-4.38064	-4.38086
icsd-635208-01-[CoGa3]	-4.36557	-4.35835
icsd-625334-10-[Laves(2H)-MgZn2]	-4.32343	-4.32335
icsd-42773-01-[IrGe4]	-4.28952	-4.28838
icsd-246555-01-[Co2Nd]	-4.28652	-4.28642
icsd-188260-01-[Heusler-AlCu2Mn]	-4.28192	-4.27987
icsd-189695-10-[CuHg2Ti]	-4.28192	-4.27987
icsd-648748-01-[Pd4Se]	-4.22424	-4.22299
icsd-107998-01-[MoNi4]	-4.22044	-4.22041
icsd-167735-01-[Ru2B3]	-4.11592	-4.11621
icsd-639148-01-[NiHg4]	-4.04646	-4.04684
icsd-108762-01-[Hg4Pt]	-4.04646	-4.04684
icsd-424636-01-[MnGa4]	-4.04646	-4.04684
icsd-150584-01-[Fe13Ge3]	-4.02556	-4.03397
icsd-105521-01-[Al5W]	-4.01759	-4.01748
icsd-97006-01-[InMg2]	-3.89679	-3.89753
icsd-58745-10-[Fe6Ge6Mg]	-3.46712	-3.46534

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.777	6.184	6.184	6.184	90.0	90.0	90.0
DFT	14.715	6.175	6.175	6.175	90.0	90.0	90.0

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

1	2	3	4	5	6
200.0	180.0	180.0	0.0	0.0	0.0
180.0	200.0	180.0	0.0	0.0	0.0
180.0	180.0	200.0	0.0	0.0	0.0
0.0	0.0	0.0	68.1	0.0	0.0
0.0	0.0	0.0	0.0	68.1	0.0
0.0	0.0	0.0	0.0	0.0	68.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.504	4.691	4.128	5.349	90.0	90.0	116.1
DFT	15.189	4.376	4.376	5.494	90.0	90.0	120.0

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

1	2	3	4	5	6
238.5	141.6	135.4	0.0	0.0	-10.1
141.6	284.4	143.8	0.0	0.0	-19.6
135.4	143.8	236.8	0.0	0.0	-5.4
0.0	0.0	0.0	46.7	-6.5	0.0
0.0	0.0	0.0	-6.5	36.6	0.0
-10.1	-19.6	-5.4	0.0	0.0	62.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.258	2.979	2.979	3.97	90.0	90.0	120.0
DFT	15.201	2.975	2.975	3.967	90.0	90.0	120.0

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

1	2	3	4	5	6
166.7	106.2	143.0	0.0	0.0	0.0
106.2	166.7	143.0	0.0	0.0	0.0
143.0	143.0	324.2	0.0	0.0	0.0
0.0	0.0	0.0	69.9	0.0	0.0
0.0	0.0	0.0	0.0	69.9	0.0
0.0	0.0	0.0	0.0	0.0	30.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.537	6.261	6.261	3.963	90.0	90.0	90.0
DFT	15.486	6.24	6.24	3.977	90.0	90.0	90.0

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

1	2	3	4	5	6
162.7	85.0	101.0	0.0	0.0	16.9
85.0	162.7	101.0	0.0	0.0	-16.9
101.0	101.0	171.6	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
16.9	-16.9	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.209	3.98	3.98	7.682	90.0	90.0	90.0
DFT	15.204	3.974	3.974	7.702	90.0	90.0	90.0

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

1	2	3	4	5	6
188.6	213.4	201.5	0.0	0.0	0.0
213.4	188.6	201.5	0.0	0.0	0.0
201.5	201.5	312.5	0.0	0.0	0.0
0.0	0.0	0.0	65.7	0.0	0.0
0.0	0.0	0.0	0.0	65.7	0.0
0.0	0.0	0.0	0.0	0.0	48.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.777	3.092	3.092	3.092	90.0	90.0	90.0
DFT	14.711	3.087	3.087	3.087	90.0	90.0	90.0

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

1	2	3	4	5	6
200.0	180.0	180.0	0.0	0.0	0.0
180.0	200.0	180.0	0.0	0.0	0.0
180.0	180.0	200.0	0.0	0.0	0.0
0.0	0.0	0.0	68.1	0.0	0.0
0.0	0.0	0.0	0.0	68.1	0.0
0.0	0.0	0.0	0.0	0.0	68.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.233	3.935	3.935	3.935	90.0	90.0	90.0
DFT	15.181	3.931	3.931	3.931	90.0	90.0	90.0

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

1	2	3	4	5	6
180.8	89.0	89.0	0.0	0.0	0.0
89.0	180.8	89.0	0.0	0.0	0.0
89.0	89.0	180.8	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	4.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.152	3.735	3.735	6.947	90.0	90.0	90.0
DFT	16.15	3.725	3.725	6.982	90.0	90.0	90.0

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

1	2	3	4	5	6
147.6	143.2	111.1	0.0	0.0	0.0
143.2	147.6	111.1	0.0	0.0	0.0
111.1	111.1	258.9	0.0	0.0	0.0
0.0	0.0	0.0	48.2	0.0	0.0
0.0	0.0	0.0	0.0	48.2	0.0
0.0	0.0	0.0	0.0	0.0	43.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.164	3.958	3.958	15.487	90.0	90.0	90.0
DFT	15.133	3.968	3.968	15.381	90.0	90.0	90.0

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

1	2	3	4	5	6
239.5	179.8	191.6	0.0	0.0	0.0
179.8	239.5	191.6	0.0	0.0	0.0
191.6	191.6	312.2	0.0	0.0	0.0
0.0	0.0	0.0	82.7	0.0	0.0
0.0	0.0	0.0	0.0	82.7	0.0
0.0	0.0	0.0	0.0	0.0	76.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.683	4.897	4.897	4.897	90.0	90.0	90.0
DFT	14.8	4.91	4.91	4.91	90.0	90.0	90.0

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

1	2	3	4	5	6
360.2	174.8	174.8	0.0	0.0	0.0
174.8	360.2	174.8	0.0	0.0	0.0
174.8	174.8	360.2	0.0	0.0	0.0
0.0	0.0	0.0	99.3	0.0	0.0
0.0	0.0	0.0	0.0	99.3	0.0
0.0	0.0	0.0	0.0	0.0	99.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.789	7.176	7.176	3.066	90.0	90.0	90.0
DFT	15.712	7.295	7.295	2.952	90.0	90.0	90.0

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

1	2	3	4	5	6
230.8	188.2	173.5	0.0	0.0	0.0
188.2	230.8	173.5	0.0	0.0	0.0
173.5	173.5	173.5	0.0	0.0	0.0
0.0	0.0	0.0	57.3	0.0	0.0
0.0	0.0	0.0	0.0	57.3	0.0
0.0	0.0	0.0	0.0	0.0	36.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.409	5.588	5.383	4.845	90.0	103.28	118.79
DFT	15.106	5.488	5.488	4.633	90.0	90.0	120.0

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

1	2	3	4	5	6
152.5	114.7	96.6	-14.2	-8.5	-13.6
114.7	189.2	106.7	6.7	-5.1	-16.2
96.6	106.7	93.3	-3.5	-6.4	-8.4
-14.2	6.7	-3.5	30.0	1.8	-0.2
-8.5	-5.1	-6.4	1.8	32.3	-9.4
-13.6	-16.2	-8.4	-0.2	-9.4	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.302	2.891	13.25	7.19	90.0	90.0	90.0
DFT	15.288	2.861	13.384	7.188	90.0	90.0	90.0

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

1	2	3	4	5	6
245.6	160.2	153.7	0.0	0.0	0.0
160.2	351.7	188.2	0.0	0.0	0.0
153.7	188.2	322.4	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	-16.7	0.0
0.0	0.0	0.0	0.0	0.0	50.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.785	3.795	3.795	6.576	90.0	90.0	90.0
DFT	15.704	3.817	3.817	6.468	90.0	90.0	90.0

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

1	2	3	4	5	6
191.4	170.0	116.3	0.0	0.0	0.0
170.0	191.4	116.3	0.0	0.0	0.0
116.3	116.3	211.3	0.0	0.0	0.0
0.0	0.0	0.0	-110.5	0.0	0.0
0.0	0.0	0.0	0.0	-110.5	0.0
0.0	0.0	0.0	0.0	0.0	86.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.099	5.562	5.562	4.509	90.0	90.0	120.0
DFT	15.079	5.577	5.577	4.478	90.0	90.0	120.0

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

1	2	3	4	5	6
332.8	-10909.4	170.4	11125.4	0.0	0.0
-10909.4	-21932.4	-812.1	11125.4	0.0	0.0
170.4	-812.1	252.6	980.5	0.0	0.0
11125.4	11125.4	980.5	9.9	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	56.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.144	5.55	5.55	9.085	90.0	90.0	120.0
DFT	15.052	5.53	5.53	9.093	90.0	90.0	120.0

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

1	2	3	4	5	6
370.1	228.6	167.9	0.0	0.0	0.0
228.6	370.1	167.9	0.0	0.0	0.0
167.9	167.9	280.9	0.0	0.0	0.0
0.0	0.0	0.0	39.9	0.0	0.0
0.0	0.0	0.0	0.0	39.9	0.0
0.0	0.0	0.0	0.0	0.0	70.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.852	6.919	6.919	3.442	90.0	90.0	120.0
DFT	15.732	6.976	6.976	3.36	90.0	90.0	120.0

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

1	2	3	4	5	6
215.6	132.1	133.5	0.0	0.0	0.0
132.1	215.6	133.5	0.0	0.0	0.0
133.5	133.5	132.0	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
0.0	0.0	0.0	0.0	0.0	41.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.321	6.178	6.178	4.014	90.0	90.0	90.0
DFT	15.28	6.178	6.178	4.003	90.0	90.0	90.0

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

1	2	3	4	5	6
269.7	226.2	212.3	0.0	0.0	-14.4
226.2	269.7	212.3	0.0	0.0	14.4
212.3	212.3	291.9	0.0	0.0	0.0
0.0	0.0	0.0	49.7	0.0	0.0
0.0	0.0	0.0	0.0	49.7	0.0
-14.4	14.4	0.0	0.0	0.0	34.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.834	4.678	4.678	10.025	90.0	90.0	120.0
DFT	15.601	4.876	4.876	9.093	90.0	90.0	120.0

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

1	2	3	4	5	6
227.0	125.5	84.4	0.0	0.0	0.0
125.5	227.0	84.4	0.0	0.0	0.0
84.4	84.4	198.3	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	50.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.431	5.131	5.131	6.846	90.0	90.0	129.6
DFT	15.308	4.814	4.814	6.866	90.0	90.0	120.0

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

1	2	3	4	5	6
218.8	139.2	-685.9	-0.2	0.2	30.0
139.2	248.6	11846.2	0.0	0.0	-16.5
-685.9	11846.2	-22931.0	43784.0	20604.2	7573.4
-0.2	0.0	43784.0	-175193.6	-128760.2	0.0
0.2	0.0	20604.2	-128760.2	-82419.7	0.0
30.0	-16.5	7573.4	0.0	0.0	41.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.413	6.271	6.271	6.271	90.0	90.0	90.0
DFT	15.393	6.268	6.268	6.268	90.0	90.0	90.0

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

1	2	3	4	5	6
167.3	242.9	242.9	0.0	0.0	0.0
242.9	167.3	242.9	0.0	0.0	0.0
242.9	242.9	167.3	0.0	0.0	0.0
0.0	0.0	0.0	-13.6	0.0	0.0
0.0	0.0	0.0	0.0	-13.6	0.0
0.0	0.0	0.0	0.0	0.0	-13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.113	4.329	4.329	5.587	90.0	90.0	120.0
DFT	15.028	4.324	4.324	5.569	90.0	90.0	120.0

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

1	2	3	4	5	6
239.8	163.1	127.3	0.0	0.0	0.0
163.1	239.8	127.3	0.0	0.0	0.0
127.3	127.3	356.7	0.0	0.0	0.0
0.0	0.0	0.0	55.5	0.0	0.0
0.0	0.0	0.0	0.0	55.5	0.0
0.0	0.0	0.0	0.0	0.0	38.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.004	3.915	3.915	3.915	90.0	90.0	90.0
DFT	14.984	3.913	3.913	3.913	90.0	90.0	90.0

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

1	2	3	4	5	6
272.8	187.2	187.2	0.0	0.0	0.0
187.2	272.8	187.2	0.0	0.0	0.0
187.2	187.2	272.8	0.0	0.0	0.0
0.0	0.0	0.0	125.4	0.0	0.0
0.0	0.0	0.0	0.0	125.4	0.0
0.0	0.0	0.0	0.0	0.0	125.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.122	2.938	2.938	8.09	90.0	90.0	120.0
DFT	15.095	2.94	2.94	8.064	90.0	90.0	120.0

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

1	2	3	4	5	6
190.9	143.8	141.4	0.0	0.0	0.0
143.8	190.9	141.4	0.0	0.0	0.0
141.4	141.4	488.4	0.0	0.0	0.0
0.0	0.0	0.0	60.6	0.0	0.0
0.0	0.0	0.0	0.0	60.6	0.0
0.0	0.0	0.0	0.0	0.0	23.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.212	3.944	3.944	7.823	90.0	90.0	90.0
DFT	15.288	3.939	3.939	7.882	90.0	90.0	90.0

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

1	2	3	4	5	6
148.0	149.4	116.5	0.0	0.0	0.0
149.4	148.0	116.5	0.0	0.0	0.0
116.5	116.5	181.2	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	-1.3	0.0
0.0	0.0	0.0	0.0	0.0	-10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.209	7.294	7.294	2.859	90.0	90.0	90.0
DFT	15.167	7.296	7.296	2.849	90.0	90.0	90.0

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

1	2	3	4	5	6
242.9	238.0	135.4	0.0	0.0	0.0
238.0	242.9	135.4	0.0	0.0	0.0
135.4	135.4	287.4	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	37.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.192	6.368	6.368	7.464	90.0	90.0	142.97
DFT	16.972	5.337	5.337	8.255	90.0	90.0	120.0

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

1	2	3	4	5	6
371.0	16944.5	6451.3	0.0	0.0	6320.2
16944.5	-33090.9	10776.0	0.0	0.0	-6306.7
6451.3	10776.0	12786.3	0.0	0.0	6319.3
0.0	0.0	0.0	103.7	28.4	0.0
0.0	0.0	0.0	28.4	-3.8	0.0
6320.2	-6306.7	6319.3	0.0	0.0	79.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.291	4.614	4.614	7.465	90.0	90.0	120.0
DFT	15.341	4.609	4.609	7.504	90.0	90.0	120.0

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

1	2	3	4	5	6
299.5	133.3	117.0	12632.9	0.0	0.0
133.3	299.5	117.0	12632.9	0.0	0.0
117.0	117.0	197.4	48200.1	0.0	0.0
12632.9	12632.9	48200.1	-0.5	0.0	0.0
0.0	0.0	0.0	0.0	-11.5	0.0
0.0	0.0	0.0	0.0	0.0	83.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.342	6.261	6.261	6.261	90.0	90.0	90.0
DFT	15.312	6.257	6.257	6.257	90.0	90.0	90.0

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

1	2	3	4	5	6
107.1	200.2	200.2	0.0	0.0	0.0
200.2	107.1	200.2	0.0	0.0	0.0
200.2	200.2	107.1	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	12.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.236	5.556	5.556	9.12	90.0	90.0	120.0
DFT	15.27	5.415	5.415	9.621	90.0	90.0	120.0

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

1	2	3	4	5	6
125.5	124.4	109.1	0.0	0.0	0.0
124.4	125.5	109.1	0.0	0.0	0.0
109.1	109.1	168.3	0.0	0.0	0.0
0.0	0.0	0.0	20.1	0.0	0.0
0.0	0.0	0.0	0.0	20.1	0.0
0.0	0.0	0.0	0.0	0.0	0.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.37	3.917	3.917	16.029	90.0	90.0	90.0
DFT	15.404	3.936	3.936	15.911	90.0	90.0	90.0

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

1	2	3	4	5	6
192.8	100.3	85.5	0.0	0.0	0.0
100.3	192.8	85.5	0.0	0.0	0.0
85.5	85.5	150.4	0.0	0.0	0.0
0.0	0.0	0.0	-115.3	0.0	0.0
0.0	0.0	0.0	0.0	-115.3	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.777	3.092	3.092	3.092	90.0	90.0	90.0
DFT	14.707	3.096	3.096	3.068	90.0	90.0	90.0

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

1	2	3	4	5	6
200.0	180.0	180.0	0.0	0.0	0.0
180.0	200.0	180.0	0.0	0.0	0.0
180.0	180.0	200.0	0.0	0.0	0.0
0.0	0.0	0.0	68.1	0.0	0.0
0.0	0.0	0.0	0.0	68.1	0.0
0.0	0.0	0.0	0.0	0.0	68.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.668	6.305	6.305	6.305	90.0	90.0	90.0
DFT	15.504	6.283	6.283	6.283	90.0	90.0	90.0

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

1	2	3	4	5	6
97.7	130.4	130.4	0.0	0.0	0.0
130.4	97.7	130.4	0.0	0.0	0.0
130.4	130.4	97.7	0.0	0.0	0.0
0.0	0.0	0.0	26.5	0.0	0.0
0.0	0.0	0.0	0.0	26.5	0.0
0.0	0.0	0.0	0.0	0.0	26.5