gtinv-182 (Zn-Ag-2022-07-21)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Zn
0.1667	-0.029	icsd-105521-01-[Al5W]
0.25	-0.0409	icsd-104506-10-[Ni3Sn]
0.25	-0.0409	icsd-260285-10-[UCl3]
0.5	-0.0545	icsd-105636-01-[PbU]
0.5	-0.0545	icsd-611457-01-[NbAs]
0.6667	-0.0414	icsd-58607-10-[Au2Ti]
0.6667	-0.0414	icsd-58471-01-[CuZr2]
0.6667	-0.0414	icsd-652553-10-[AlCr2-MoSi2]
0.75	-0.0321	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.0321	icsd-609153-01-[AlPt3]
0.75	-0.0321	icsd-69199-01-[U3Si]
0.75	-0.0321	icsd-99787-10-[Fe3Pt]
0.75	-0.0321	icsd-648572-01-[CuInPt2]
1.0	0.0	Ag

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]	-2.36799	-2.3675
icsd-105521-10-[Al5W]	-2.30888	-2.30896
icsd-58745-01-[Fe6Ge6Mg]	-2.26409	-2.2677
icsd-107998-10-[MoNi4]	-2.26303	-2.26281
icsd-150584-10-[Fe13Ge3]	-2.25425	-2.25338
icsd-42773-10-[IrGe4]	-2.21113	-2.20587
icsd-181127-10-[Auricupride-AuCu3]	-2.20211	-2.20228
icsd-99787-10-[Fe3Pt]	-2.20211	-2.20228
icsd-648572-01-[CuInPt2]	-2.20211	-2.20228
icsd-69199-01-[U3Si]	-2.20211	-2.20213
icsd-609153-01-[AlPt3]	-2.2021	-2.20233
icsd-643301-01-[Au3Cd]	-2.20126	-2.20463
icsd-640726-10-[CuSmP2]	-2.20126	-2.20463
icsd-416747-01-[Al3Zr]	-2.20126	-2.20462
icsd-260285-01-[UCl3]	-2.19916	-2.19879
icsd-104506-01-[Ni3Sn]	-2.19915	-2.19909
icsd-649037-01-[Ni3Ti]	-2.19892	-2.20163
icsd-420250-01-[LiPd2Tl]	-2.19861	-2.19809
icsd-105191-01-[Al3Ti]	-2.19861	-2.19809
icsd-648748-10-[Pd4Se]	-2.18398	-2.18437
icsd-188260-10-[Heusler-AlCu2Mn]	-2.17198	-2.17101
icsd-189695-01-[CuHg2Ti]	-2.17198	-2.17101
icsd-155842-10-[Co5Fe11]	-2.11501	-2.11441
icsd-58607-10-[Au2Ti]	-2.09185	-2.0918
icsd-58471-01-[CuZr2]	-2.09185	-2.0918
icsd-652553-10-[AlCr2-MoSi2]	-2.09183	-2.09178
icsd-635642-01-[Hg5Mn2]	-2.09045	-2.0865
icsd-69557-10-[CdI2(hP9)]	-2.07572	-2.07556
icsd-105948-01-[InNi2]	-2.07498	-2.07479
icsd-161133-10-[Fe2Si(HT)]	-2.07498	-2.07479
icsd-611176-01-[Fe2P]	-2.05982	-2.0575
icsd-16504-01-[CrSi2]	-2.05975	-2.05943
icsd-30446-01-[Fe2B]	-2.05929	-2.05905
icsd-635208-10-[CoGa3]	-2.05148	-2.05586
icsd-167735-10-[Ru2B3]	-2.03722	-2.03719
icsd-105726-01-[Pd5Ti3]	-2.0333	-2.03307
icsd-59586-01-[Pd5Th3]	-2.00805	-2.00797
icsd-610464-10-[PbClF/Cu2Sb]	-2.00404	-2.00373
icsd-629380-10-[Al3Os2]	-1.99823	-1.99807
icsd-409859-10-[La2Sb]	-1.99611	-1.9963
icsd-103995-01-[Ga3Ti2]	-1.99361	-1.99328
icsd-5258-01-[FeSi2]	-1.9697	-1.96984
icsd-639148-10-[NiHg4]	-1.96743	-1.96717
icsd-108762-10-[Hg4Pt]	-1.96743	-1.96717
icsd-424636-10-[MnGa4]	-1.96742	-1.96716
icsd-639227-10-[Si2U3]	-1.96476	-1.96503
icsd-659829-01-[Al2Li3]	-1.95511	-1.95703
icsd-629406-10-[Cu4Ti3]	-1.95114	-1.95091
icsd-106786-10-[Hg2Pt]	-1.93526	-1.93555
icsd-639879-10-[In5In4]	-1.93437	-1.93425
icsd-248490-10-[Pt2Si]	-1.91528	-1.91525
icsd-638227-10-[Fluorite-CaF2]	-1.91528	-1.91523
icsd-169457-10-[ZrH2]	-1.91528	-1.91525
icsd-655706-10-[Cu2Te(HT)]	-1.91061	-1.91073
icsd-239-10-[Cu3Se2]	-1.90177	-1.90153
icsd-185626-10-[Al3Ni2]	-1.89495	-1.89386
icsd-105636-01-[PbU]	-1.86582	-1.86583
icsd-611457-01-[NbAs]	-1.86581	-1.86583
icsd-102712-01-[CoU]	-1.85969	-1.85963
icsd-650527-01-[CsCl]	-1.85965	-1.85971
icsd-246555-10-[Co2Nd]	-1.85783	-1.8574
icsd-59508-01-[AuCu]	-1.85779	-1.85731
icsd-633467-01-[FeSe(tP2)]	-1.85778	-1.85731
icsd-108707-01-[HgMn]	-1.85763	-1.85729
icsd-106325-01-[BiIn]	-1.85745	-1.85753
icsd-42428-01-[Fe3Pt]	-1.85677	-1.85769
icsd-644708-01-[WC]	-1.85667	-1.85614
icsd-659856-01-[LiPt]	-1.85667	-1.85616
icsd-625334-01-[Laves(2H)-MgZn2]	-1.85156	-1.85147
icsd-168897-01-[LaI]	-1.85136	-1.85146
icsd-626692-01-[Nickeline-NiAs]	-1.85136	-1.85146
icsd-618702-01-[ScTe]	-1.84996	-1.85029
icsd-611618-01-[TiAs]	-1.84995	-1.85031
icsd-639037-01-[HgIn]	-1.84869	-1.84869
icsd-659806-01-[GeTe(subcell)]	-1.84869	-1.84869
icsd-52294-01-[GeTe(supercell)]	-1.84869	-1.84869
icsd-635060-01-[Fersilicite-FeSi]	-1.84682	-1.84729
icsd-16606-01-[Nb3Te4]	-1.84289	-1.84466
icsd-100654-01-[BiSe]	-1.84082	-1.84079
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.83905	-1.83868
icsd-618295-01-[MoC1-x]	-1.82868	-1.82856
icsd-240119-01-[AlLi]	-1.81148	-1.8115
icsd-103775-01-[NaTl]	-1.81148	-1.81196
icsd-639879-01-[In5In4]	-1.77148	-1.77183
icsd-73839-10-[Ni3S2]	-1.77142	-1.7745
icsd-16606-10-[Nb3Te4]	-1.75662	-1.75609
icsd-629406-01-[Cu4Ti3]	-1.74121	-1.74259
icsd-161109-01-[CoSn]	-1.73418	-1.73493
icsd-103995-10-[Ga3Ti2]	-1.70443	-1.70498
icsd-629380-01-[Al3Os2]	-1.70264	-1.70235
icsd-262070-01-[AlLi(hP8)]	-1.69949	-1.69911
icsd-55492-01-[BaPt]	-1.67721	-1.67707
icsd-659829-10-[Al2Li3]	-1.67448	-1.67489
icsd-105726-10-[Pd5Ti3]	-1.66376	-1.66404
icsd-59586-10-[Pd5Th3]	-1.64729	-1.64814
icsd-185626-01-[Al3Ni2]	-1.63294	-1.63167
icsd-639227-01-[Si2U3]	-1.62681	-1.62772
icsd-246555-01-[Co2Nd]	-1.61441	-1.61447
icsd-625334-10-[Laves(2H)-MgZn2]	-1.60664	-1.60654
icsd-58471-10-[CuZr2]	-1.60122	-1.60115
icsd-652553-01-[AlCr2-MoSi2]	-1.60122	-1.60116
icsd-58607-01-[Au2Ti]	-1.60121	-1.60117
icsd-69557-01-[CdI2(hP9)]	-1.58928	-1.58922
icsd-42472-01-[CoO]	-1.58757	-1.58725
icsd-181788-01-[NaCl]	-1.58757	-1.58686
icsd-611176-10-[Fe2P]	-1.5799	-1.57869
icsd-239-01-[Cu3Se2]	-1.57133	-1.57099
icsd-16504-10-[CrSi2]	-1.56614	-1.56758
icsd-161133-01-[Fe2Si(HT)]	-1.55372	-1.55386
icsd-105948-10-[InNi2]	-1.55372	-1.55386
icsd-155842-01-[Co5Fe11]	-1.55251	-1.55579
icsd-73839-01-[Ni3S2]	-1.51465	-1.51587
icsd-409859-01-[La2Sb]	-1.51235	-1.51168
icsd-5258-10-[FeSi2]	-1.50826	-1.50791
icsd-610464-01-[PbClF/Cu2Sb]	-1.50763	-1.50645
icsd-104506-10-[Ni3Sn]	-1.49369	-1.49371
icsd-260285-10-[UCl3]	-1.49368	-1.49414
icsd-635642-10-[Hg5Mn2]	-1.48992	-1.48451
icsd-106786-01-[Hg2Pt]	-1.48327	-1.48384
icsd-30446-10-[Fe2B]	-1.47771	-1.47792
icsd-649037-10-[Ni3Ti]	-1.47701	-1.48374
icsd-655706-01-[Cu2Te(HT)]	-1.47174	-1.47173
icsd-420250-10-[LiPd2Tl]	-1.46741	-1.46679
icsd-105191-10-[Al3Ti]	-1.46741	-1.46679
icsd-416747-10-[Al3Zr]	-1.46451	-1.46201
icsd-643301-10-[Au3Cd]	-1.46451	-1.462
icsd-640726-01-[CuSmP2]	-1.46451	-1.46201
icsd-609153-10-[AlPt3]	-1.46098	-1.4607
icsd-648572-10-[CuInPt2]	-1.46098	-1.46089
icsd-181127-01-[Auricupride-AuCu3]	-1.46098	-1.46089
icsd-99787-01-[Fe3Pt]	-1.46097	-1.46087
icsd-69199-10-[U3Si]	-1.46092	-1.46027
icsd-169457-01-[ZrH2]	-1.45145	-1.45135
icsd-638227-01-[Fluorite-CaF2]	-1.45143	-1.45128
icsd-248490-01-[Pt2Si]	-1.45143	-1.45136
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.44064	-1.44055
icsd-189695-10-[CuHg2Ti]	-1.43811	-1.43985
icsd-188260-01-[Heusler-AlCu2Mn]	-1.4381	-1.43985
icsd-167735-01-[Ru2B3]	-1.40634	-1.40688
icsd-107998-01-[MoNi4]	-1.38756	-1.38709
icsd-105521-01-[Al5W]	-1.36193	-1.36272
icsd-42773-01-[IrGe4]	-1.35951	-1.36453
icsd-150584-01-[Fe13Ge3]	-1.33695	-1.33174
icsd-648748-01-[Pd4Se]	-1.31935	-1.31852
icsd-635208-01-[CoGa3]	-1.3145	-1.31716
icsd-97006-01-[InMg2]	-1.23167	-1.23149
icsd-424636-01-[MnGa4]	-1.16936	-1.16874
icsd-108762-01-[Hg4Pt]	-1.16936	-1.16874
icsd-639148-01-[NiHg4]	-1.16936	-1.16874
icsd-58745-10-[Fe6Ge6Mg]	-1.14218	-1.13972

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.189	6.375	6.375	6.375	90.0	90.0	90.0
DFT	16.142	6.368	6.368	6.368	90.0	90.0	90.0

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

1	2	3	4	5	6
100.7	96.9	96.9	0.0	0.0	0.0
96.9	100.7	96.9	0.0	0.0	0.0
96.9	96.9	100.7	0.0	0.0	0.0
0.0	0.0	0.0	50.8	0.0	0.0
0.0	0.0	0.0	0.0	50.8	0.0
0.0	0.0	0.0	0.0	0.0	50.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.751	4.882	4.882	5.619	72.59	107.41	131.69
DFT	15.952	4.537	4.537	5.37	90.0	90.0	120.0

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

1	2	3	4	5	6
121.4	69.0	68.6	-2.2	9.2	4.3
69.0	111.1	79.1	-2.8	1.9	-10.9
68.6	79.1	111.5	4.2	-9.3	6.6
-2.2	-2.8	4.2	30.8	5.6	2.5
9.2	1.9	-9.3	5.6	20.7	-4.1
4.3	-10.9	6.6	2.5	-4.1	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.424	2.913	2.913	4.471	90.0	90.0	120.0
DFT	16.397	2.916	2.916	4.455	90.0	90.0	120.0

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

1	2	3	4	5	6
121.9	74.8	68.4	0.0	0.0	0.0
74.8	121.9	68.4	0.0	0.0	0.0
68.4	68.4	152.2	0.0	0.0	0.0
0.0	0.0	0.0	30.7	0.0	0.0
0.0	0.0	0.0	0.0	30.7	0.0
0.0	0.0	0.0	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.545	6.277	6.277	3.945	90.0	90.0	90.0
DFT	15.511	6.295	6.295	3.915	90.0	90.0	90.0

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

1	2	3	4	5	6
96.2	64.3	70.8	0.0	0.0	-0.5
64.3	96.2	70.8	0.0	0.0	0.5
70.8	70.8	90.3	0.0	0.0	0.0
0.0	0.0	0.0	19.4	0.0	0.0
0.0	0.0	0.0	0.0	19.4	0.0
-0.5	0.5	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.092	4.077	4.077	8.226	90.0	90.0	90.0
DFT	17.054	4.067	4.067	8.248	90.0	90.0	90.0

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

1	2	3	4	5	6
95.6	92.2	81.4	0.0	0.0	0.0
92.2	95.6	81.4	0.0	0.0	0.0
81.4	81.4	103.2	0.0	0.0	0.0
0.0	0.0	0.0	38.0	0.0	0.0
0.0	0.0	0.0	0.0	38.0	0.0
0.0	0.0	0.0	0.0	0.0	43.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.189	3.187	3.187	3.187	90.0	90.0	90.0
DFT	16.102	3.182	3.182	3.182	90.0	90.0	90.0

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

1	2	3	4	5	6
100.7	96.9	96.9	0.0	0.0	0.0
96.9	100.7	96.9	0.0	0.0	0.0
96.9	96.9	100.7	0.0	0.0	0.0
0.0	0.0	0.0	50.8	0.0	0.0
0.0	0.0	0.0	0.0	50.8	0.0
0.0	0.0	0.0	0.0	0.0	50.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.589	3.965	3.965	3.965	90.0	90.0	90.0
DFT	15.551	3.962	3.962	3.962	90.0	90.0	90.0

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

1	2	3	4	5	6
93.1	72.7	72.7	0.0	0.0	0.0
72.7	93.1	72.7	0.0	0.0	0.0
72.7	72.7	93.1	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.816	3.892	3.892	6.66	90.0	90.0	90.0
DFT	16.829	3.886	3.886	6.686	90.0	90.0	90.0

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

1	2	3	4	5	6
69.1	63.4	57.2	0.0	0.0	0.0
63.4	69.1	57.2	0.0	0.0	0.0
57.2	57.2	121.2	0.0	0.0	0.0
0.0	0.0	0.0	-105.7	0.0	0.0
0.0	0.0	0.0	0.0	-105.7	0.0
0.0	0.0	0.0	0.0	0.0	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.085	4.089	4.089	16.352	90.0	90.0	90.0
DFT	17.01	4.069	4.069	16.434	90.0	90.0	90.0

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

1	2	3	4	5	6
104.8	86.1	83.4	0.0	0.0	0.0
86.1	104.8	83.4	0.0	0.0	0.0
83.4	83.4	105.9	0.0	0.0	0.0
0.0	0.0	0.0	41.7	0.0	0.0
0.0	0.0	0.0	0.0	41.7	0.0
0.0	0.0	0.0	0.0	0.0	42.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.591	5.101	5.101	5.101	90.0	90.0	90.0
DFT	16.573	5.099	5.099	5.099	90.0	90.0	90.0

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

1	2	3	4	5	6
102.2	79.2	79.2	0.0	0.0	0.0
79.2	102.2	79.2	0.0	0.0	0.0
79.2	79.2	102.2	0.0	0.0	0.0
0.0	0.0	0.0	6.0	0.0	0.0
0.0	0.0	0.0	0.0	6.0	0.0
0.0	0.0	0.0	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.955	7.245	7.245	3.231	90.0	90.0	90.0
DFT	16.962	7.235	7.235	3.241	90.0	90.0	90.0

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

1	2	3	4	5	6
86.9	120.2	86.6	0.0	0.0	0.0
120.2	64.7	73.9	0.0	0.0	0.0
86.6	73.9	87.3	0.0	0.0	0.0
0.0	0.0	0.0	39.1	0.0	0.0
0.0	0.0	0.0	0.0	39.1	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.491	5.662	9.807	4.464	90.0	90.0	90.0
DFT	15.486	5.67	9.836	4.442	90.0	90.0	90.0

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

1	2	3	4	5	6
119.6	69.1	68.2	0.0	0.0	0.0
69.1	119.6	68.2	0.0	0.0	0.0
68.2	68.2	123.7	0.0	0.0	0.0
0.0	0.0	0.0	30.3	0.0	0.0
0.0	0.0	0.0	0.0	30.3	0.0
0.0	0.0	0.0	0.0	0.0	25.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.05	2.878	13.747	7.757	90.0	90.0	90.0
DFT	17.033	2.869	13.767	7.764	90.0	90.0	90.0

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

1	2	3	4	5	6
132.8	60.2	66.6	0.0	0.0	0.0
60.2	137.4	80.3	0.0	0.0	0.0
66.6	80.3	133.3	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	-65.6	0.0
0.0	0.0	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.74	3.915	3.915	6.943	90.0	90.0	90.0
DFT	17.683	3.904	3.904	6.962	90.0	90.0	90.0

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

1	2	3	4	5	6
85.6	91.9	74.2	0.0	0.0	0.0
91.9	85.6	74.2	0.0	0.0	0.0
74.2	74.2	149.1	0.0	0.0	0.0
0.0	0.0	0.0	-67.8	0.0	0.0
0.0	0.0	0.0	0.0	-67.8	0.0
0.0	0.0	0.0	0.0	0.0	47.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.035	5.777	5.777	4.716	90.0	90.0	120.0
DFT	17.026	5.772	5.772	4.72	90.0	90.0	120.0

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

1	2	3	4	5	6
132.9	88.7	72.2	0.0	0.0	0.0
88.7	132.9	72.2	0.0	0.0	0.0
72.2	72.2	150.4	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	22.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.067	5.778	5.778	9.443	90.0	90.0	120.0
DFT	17.028	5.77	5.77	9.449	90.0	90.0	120.0

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

1	2	3	4	5	6
129.2	83.6	65.6	0.0	0.0	0.0
83.6	129.2	65.6	0.0	0.0	0.0
65.6	65.6	145.5	0.0	0.0	0.0
0.0	0.0	0.0	19.6	0.0	0.0
0.0	0.0	0.0	0.0	19.6	0.0
0.0	0.0	0.0	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.071	2.824	13.32	7.69	90.0	90.0	90.0
DFT	16.096	2.844	13.303	7.658	90.0	90.0	90.0

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

1	2	3	4	5	6
116.2	53.6	53.6	0.0	0.0	0.0
53.6	126.5	90.2	0.0	0.0	0.0
53.6	90.2	126.5	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	6.7	0.0
0.0	0.0	0.0	0.0	0.0	6.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.211	6.466	6.466	4.117	90.0	90.0	90.0
DFT	17.2	6.522	6.522	4.043	90.0	90.0	90.0

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

1	2	3	4	5	6
111.8	75.7	87.8	0.0	0.0	-14.7
75.7	111.8	87.8	0.0	0.0	14.7
87.8	87.8	98.3	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.4	0.0
-14.7	14.7	0.0	0.0	0.0	28.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.732	5.124	5.124	8.302	90.0	90.0	120.0
DFT	15.7	5.122	5.122	8.293	90.0	90.0	120.0

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

1	2	3	4	5	6
139.9	67.8	68.7	0.0	0.0	0.0
67.8	139.9	68.7	0.0	0.0	0.0
68.7	68.7	133.3	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.984	4.945	4.945	7.219	90.0	90.0	120.0
DFT	16.953	4.938	4.938	7.226	90.0	90.0	120.0

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

1	2	3	4	5	6
123.1	85.8	55.3	0.0	0.0	0.0
85.8	123.1	55.3	0.0	0.0	0.0
55.3	55.3	142.1	0.0	0.0	0.0
0.0	0.0	0.0	-30.2	0.0	0.0
0.0	0.0	0.0	0.0	-30.2	0.0
0.0	0.0	0.0	0.0	0.0	18.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.139	6.497	6.497	6.497	90.0	90.0	90.0
DFT	17.101	6.492	6.492	6.492	90.0	90.0	90.0

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

1	2	3	4	5	6
87.5	98.4	98.4	0.0	0.0	0.0
98.4	87.5	98.4	0.0	0.0	0.0
98.4	98.4	87.5	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	38.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.834	4.554	4.554	5.625	90.0	90.0	120.0
DFT	16.865	4.548	4.548	5.65	90.0	90.0	120.0

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

1	2	3	4	5	6
137.2	97.7	63.3	0.0	0.0	0.0
97.7	137.2	63.3	0.0	0.0	0.0
63.3	63.3	162.2	0.0	0.0	0.0
0.0	0.0	0.0	15.9	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.094	4.089	4.089	4.089	90.0	90.0	90.0
DFT	17.042	4.085	4.085	4.085	90.0	90.0	90.0

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

1	2	3	4	5	6
109.0	83.7	83.7	0.0	0.0	0.0
83.7	109.0	83.7	0.0	0.0	0.0
83.7	83.7	109.0	0.0	0.0	0.0
0.0	0.0	0.0	42.7	0.0	0.0
0.0	0.0	0.0	0.0	42.7	0.0
0.0	0.0	0.0	0.0	0.0	42.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.384	2.899	2.899	9.006	90.0	90.0	120.0
DFT	16.339	2.891	2.891	9.031	90.0	90.0	120.0

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

1	2	3	4	5	6
121.7	80.3	62.2	0.0	0.0	0.0
80.3	121.7	62.2	0.0	0.0	0.0
62.2	62.2	164.4	0.0	0.0	0.0
0.0	0.0	0.0	24.9	0.0	0.0
0.0	0.0	0.0	0.0	24.9	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	15.638	3.929	3.929	8.106	90.0	90.0	90.0
DFT	15.573	3.956	3.956	7.961	90.0	90.0	90.0

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

1	2	3	4	5	6
94.0	82.1	71.3	0.0	0.0	0.0
82.1	94.0	71.3	0.0	0.0	0.0
71.3	71.3	110.7	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	28.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.843	7.396	7.396	3.079	90.0	90.0	90.0
DFT	16.863	7.395	7.395	3.083	90.0	90.0	90.0

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

1	2	3	4	5	6
112.1	77.0	83.9	0.0	0.0	0.0
77.0	112.1	83.9	0.0	0.0	0.0
83.9	83.9	102.4	0.0	0.0	0.0
0.0	0.0	0.0	45.3	0.0	0.0
0.0	0.0	0.0	0.0	45.3	0.0
0.0	0.0	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.785	5.026	5.026	9.206	90.0	90.0	120.0
DFT	19.255	5.504	5.504	8.807	90.0	90.0	120.0

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

1	2	3	4	5	6
115.4	85.3	69.8	0.0	0.0	0.0
85.3	115.4	69.8	0.0	0.0	0.0
69.8	69.8	153.9	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	19.9	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.042	4.843	4.843	7.109	90.0	90.0	120.0
DFT	16.191	4.764	4.764	7.414	90.0	90.0	120.0

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

1	2	3	4	5	6
106.8	73.7	59.0	0.0	0.0	0.0
73.7	106.8	59.0	0.0	0.0	0.0
59.0	59.0	113.8	0.0	0.0	0.0
0.0	0.0	0.0	-49.6	0.0	0.0
0.0	0.0	0.0	0.0	-49.6	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.44	6.407	6.407	6.407	90.0	90.0	90.0
DFT	16.399	6.402	6.402	6.402	90.0	90.0	90.0

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

1	2	3	4	5	6
79.8	93.6	93.6	0.0	0.0	0.0
93.6	79.8	93.6	0.0	0.0	0.0
93.6	93.6	79.8	0.0	0.0	0.0
0.0	0.0	0.0	33.7	0.0	0.0
0.0	0.0	0.0	0.0	33.7	0.0
0.0	0.0	0.0	0.0	0.0	33.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.563	5.638	5.638	9.044	90.0	90.0	120.0
DFT	15.517	5.662	5.662	8.944	90.0	90.0	120.0

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

1	2	3	4	5	6
109.9	68.8	67.1	0.0	0.0	0.0
68.8	109.9	67.1	0.0	0.0	0.0
67.1	67.1	121.4	0.0	0.0	0.0
0.0	0.0	0.0	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	0.0
0.0	0.0	0.0	0.0	0.0	20.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.607	3.947	3.947	16.03	90.0	90.0	90.0
DFT	15.552	3.943	3.943	16.003	90.0	90.0	90.0

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

1	2	3	4	5	6
93.0	77.3	73.1	0.0	0.0	0.0
77.3	93.0	73.1	0.0	0.0	0.0
73.1	73.1	101.0	0.0	0.0	0.0
0.0	0.0	0.0	23.3	0.0	0.0
0.0	0.0	0.0	0.0	23.3	0.0
0.0	0.0	0.0	0.0	0.0	25.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.189	3.187	3.187	3.187	90.0	90.0	90.0
DFT	16.147	3.015	3.015	3.551	90.0	90.0	90.0

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

1	2	3	4	5	6
100.7	96.9	96.9	0.0	0.0	0.0
96.9	100.7	96.9	0.0	0.0	0.0
96.9	96.9	100.7	0.0	0.0	0.0
0.0	0.0	0.0	50.8	0.0	0.0
0.0	0.0	0.0	0.0	50.8	0.0
0.0	0.0	0.0	0.0	0.0	50.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.681	6.307	6.307	6.307	90.0	90.0	90.0
DFT	15.525	6.286	6.286	6.286	90.0	90.0	90.0

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

1	2	3	4	5	6
73.1	82.7	82.7	0.0	0.0	0.0
82.7	73.1	82.7	0.0	0.0	0.0
82.7	82.7	73.1	0.0	0.0	0.0
0.0	0.0	0.0	35.4	0.0	0.0
0.0	0.0	0.0	0.0	35.4	0.0
0.0	0.0	0.0	0.0	0.0	35.4