gtinv-257 (Cu-Zn-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	Cu
0.25	-0.0687	icsd-643301-10-[Au3Cd]
0.25	-0.0687	icsd-640726-01-[CuSmP2]
0.25	-0.0687	icsd-416747-10-[Al3Zr]
0.5	-0.0898	icsd-42428-01-[Fe3Pt]
0.5	-0.0898	icsd-102712-01-[CoU]
0.5	-0.0898	icsd-108707-01-[HgMn]
0.5	-0.0898	icsd-633467-01-[FeSe(tP2)]
0.5	-0.0898	icsd-59508-01-[AuCu]
0.5	-0.0898	icsd-106325-01-[BiIn]
0.5	-0.0898	icsd-650527-01-[CsCl]
0.75	-0.0731	icsd-260285-01-[UCl3]
0.75	-0.0731	icsd-104506-01-[Ni3Sn]
1.0	0.0	Zn

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-97006-01-[InMg2]	-3.20388	-3.20397
icsd-58745-10-[Fe6Ge6Mg]	-3.18125	-3.18156
icsd-105521-01-[Al5W]	-3.12966	-3.12936
icsd-107998-01-[MoNi4]	-3.05878	-3.0585
icsd-150584-01-[Fe13Ge3]	-3.05661	-3.05703
icsd-167735-01-[Ru2B3]	-3.02041	-3.02062
icsd-416747-10-[Al3Zr]	-2.95535	-2.95641
icsd-643301-10-[Au3Cd]	-2.95531	-2.95637
icsd-640726-01-[CuSmP2]	-2.95514	-2.95624
icsd-181127-01-[Auricupride-AuCu3]	-2.95501	-2.95495
icsd-609153-10-[AlPt3]	-2.95467	-2.95445
icsd-104506-10-[Ni3Sn]	-2.95464	-2.95471
icsd-648572-10-[CuInPt2]	-2.95463	-2.9546
icsd-99787-01-[Fe3Pt]	-2.95463	-2.95461
icsd-69199-10-[U3Si]	-2.95437	-2.95425
icsd-260285-10-[UCl3]	-2.95429	-2.95423
icsd-649037-10-[Ni3Ti]	-2.95305	-2.95522
icsd-105191-10-[Al3Ti]	-2.95237	-2.9521
icsd-420250-10-[LiPd2Tl]	-2.95237	-2.9521
icsd-42773-01-[IrGe4]	-2.94751	-2.94589
icsd-188260-01-[Heusler-AlCu2Mn]	-2.92844	-2.92821
icsd-189695-10-[CuHg2Ti]	-2.92844	-2.92821
icsd-648748-01-[Pd4Se]	-2.84694	-2.84696
icsd-155842-01-[Co5Fe11]	-2.80864	-2.80812
icsd-58607-01-[Au2Ti]	-2.74124	-2.74107
icsd-58471-10-[CuZr2]	-2.74112	-2.74095
icsd-652553-01-[AlCr2-MoSi2]	-2.74111	-2.74095
icsd-611176-10-[Fe2P]	-2.7394	-2.74048
icsd-635642-10-[Hg5Mn2]	-2.73432	-2.7346
icsd-16504-10-[CrSi2]	-2.72806	-2.72853
icsd-105948-10-[InNi2]	-2.71983	-2.71982
icsd-161133-01-[Fe2Si(HT)]	-2.7198	-2.71977
icsd-69557-01-[CdI2(hP9)]	-2.71945	-2.71926
icsd-246555-01-[Co2Nd]	-2.65446	-2.6541
icsd-625334-10-[Laves(2H)-MgZn2]	-2.65433	-2.65371
icsd-105726-10-[Pd5Ti3]	-2.65303	-2.65291
icsd-409859-01-[La2Sb]	-2.62983	-2.62966
icsd-610464-01-[PbClF/Cu2Sb]	-2.62973	-2.62949
icsd-635208-01-[CoGa3]	-2.61793	-2.61782
icsd-103995-10-[Ga3Ti2]	-2.60729	-2.60653
icsd-59586-10-[Pd5Th3]	-2.60449	-2.60479
icsd-629380-01-[Al3Os2]	-2.59813	-2.5982
icsd-30446-10-[Fe2B]	-2.58286	-2.58286
icsd-659829-10-[Al2Li3]	-2.57993	-2.57953
icsd-5258-10-[FeSi2]	-2.55671	-2.5567
icsd-16606-10-[Nb3Te4]	-2.53637	-2.53641
icsd-655706-01-[Cu2Te(HT)]	-2.51488	-2.51482
icsd-629406-01-[Cu4Ti3]	-2.51095	-2.51055
icsd-639148-01-[NiHg4]	-2.51	-2.50989
icsd-108762-01-[Hg4Pt]	-2.51	-2.50989
icsd-424636-01-[MnGa4]	-2.51	-2.50989
icsd-639227-01-[Si2U3]	-2.48171	-2.48197
icsd-639879-01-[In5In4]	-2.47576	-2.47594
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.47519	-2.47474
icsd-106786-01-[Hg2Pt]	-2.44024	-2.44002
icsd-638227-01-[Fluorite-CaF2]	-2.42417	-2.42373
icsd-248490-01-[Pt2Si]	-2.42406	-2.4237
icsd-169457-01-[ZrH2]	-2.42396	-2.42356
icsd-185626-01-[Al3Ni2]	-2.39931	-2.39941
icsd-239-01-[Cu3Se2]	-2.3819	-2.38189
icsd-650527-01-[CsCl]	-2.37962	-2.37964
icsd-102712-01-[CoU]	-2.3794	-2.37949
icsd-59508-01-[AuCu]	-2.37859	-2.37784
icsd-108707-01-[HgMn]	-2.37859	-2.37784
icsd-633467-01-[FeSe(tP2)]	-2.37859	-2.37783
icsd-42428-01-[Fe3Pt]	-2.37843	-2.37845
icsd-106325-01-[BiIn]	-2.378	-2.37809
icsd-105636-01-[PbU]	-2.375	-2.37496
icsd-611457-01-[NbAs]	-2.37476	-2.37469
icsd-659856-01-[LiPt]	-2.35468	-2.35452
icsd-644708-01-[WC]	-2.35466	-2.35451
icsd-168897-01-[LaI]	-2.35323	-2.35283
icsd-626692-01-[Nickeline-NiAs]	-2.35312	-2.35274
icsd-611618-01-[TiAs]	-2.3508	-2.35067
icsd-618702-01-[ScTe]	-2.35079	-2.35067
icsd-659806-01-[GeTe(subcell)]	-2.34786	-2.34794
icsd-52294-01-[GeTe(supercell)]	-2.34786	-2.34794
icsd-639037-01-[HgIn]	-2.34786	-2.34794
icsd-103775-01-[NaTl]	-2.34468	-2.34473
icsd-240119-01-[AlLi]	-2.34465	-2.34457
icsd-618295-01-[MoC1-x]	-2.33658	-2.33702
icsd-100654-01-[BiSe]	-2.33357	-2.33356
icsd-635060-01-[Fersilicite-FeSi]	-2.33221	-2.33178
icsd-73839-01-[Ni3S2]	-2.32857	-2.32816
icsd-161109-01-[CoSn]	-2.28871	-2.28819
icsd-639879-10-[In5In4]	-2.23419	-2.23424
icsd-262070-01-[AlLi(hP8)]	-2.21726	-2.21708
icsd-629406-10-[Cu4Ti3]	-2.16884	-2.16954
icsd-103995-01-[Ga3Ti2]	-2.12347	-2.12349
icsd-629380-10-[Al3Os2]	-2.12124	-2.12134
icsd-659829-01-[Al2Li3]	-2.0975	-2.09804
icsd-185626-10-[Al3Ni2]	-2.08045	-2.08072
icsd-639227-10-[Si2U3]	-2.07263	-2.07273
icsd-105726-01-[Pd5Ti3]	-2.05544	-2.05583
icsd-59586-01-[Pd5Th3]	-2.05326	-2.05307
icsd-239-10-[Cu3Se2]	-2.043	-2.04276
icsd-55492-01-[BaPt]	-2.041	-2.04132
icsd-16606-01-[Nb3Te4]	-2.03559	-2.03664
icsd-181788-01-[NaCl]	-1.99995	-1.99935
icsd-42472-01-[CoO]	-1.99994	-1.9995
icsd-58471-01-[CuZr2]	-1.94668	-1.94709
icsd-58607-10-[Au2Ti]	-1.94667	-1.94709
icsd-652553-10-[AlCr2-MoSi2]	-1.94658	-1.94724
icsd-105948-01-[InNi2]	-1.92807	-1.92813
icsd-161133-10-[Fe2Si(HT)]	-1.92806	-1.92813
icsd-611176-01-[Fe2P]	-1.92695	-1.92997
icsd-69557-10-[CdI2(hP9)]	-1.91876	-1.91838
icsd-106786-10-[Hg2Pt]	-1.9056	-1.90577
icsd-16504-01-[CrSi2]	-1.90276	-1.90183
icsd-155842-10-[Co5Fe11]	-1.89198	-1.89273
icsd-30446-01-[Fe2B]	-1.89084	-1.89037
icsd-5258-01-[FeSi2]	-1.86502	-1.86462
icsd-73839-10-[Ni3S2]	-1.85157	-1.85184
icsd-409859-10-[La2Sb]	-1.82127	-1.82099
icsd-610464-10-[PbClF/Cu2Sb]	-1.82116	-1.82055
icsd-169457-10-[ZrH2]	-1.8141	-1.81382
icsd-248490-10-[Pt2Si]	-1.8141	-1.81377
icsd-638227-10-[Fluorite-CaF2]	-1.81409	-1.81396
icsd-635642-01-[Hg5Mn2]	-1.81387	-1.81256
icsd-246555-10-[Co2Nd]	-1.81156	-1.81145
icsd-625334-01-[Laves(2H)-MgZn2]	-1.80745	-1.80736
icsd-655706-10-[Cu2Te(HT)]	-1.76941	-1.76915
icsd-260285-01-[UCl3]	-1.76567	-1.7655
icsd-104506-01-[Ni3Sn]	-1.76562	-1.76524
icsd-649037-01-[Ni3Ti]	-1.74636	-1.75308
icsd-105191-01-[Al3Ti]	-1.72914	-1.72844
icsd-420250-01-[LiPd2Tl]	-1.72913	-1.72844
icsd-609153-01-[AlPt3]	-1.72845	-1.72791
icsd-69199-01-[U3Si]	-1.72841	-1.72792
icsd-99787-10-[Fe3Pt]	-1.72823	-1.72783
icsd-648572-01-[CuInPt2]	-1.72823	-1.72784
icsd-181127-10-[Auricupride-AuCu3]	-1.72823	-1.72784
icsd-643301-01-[Au3Cd]	-1.72815	-1.72764
icsd-416747-01-[Al3Zr]	-1.7281	-1.7276
icsd-640726-10-[CuSmP2]	-1.72806	-1.72758
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.71308	-1.71284
icsd-189695-01-[CuHg2Ti]	-1.71024	-1.71226
icsd-188260-10-[Heusler-AlCu2Mn]	-1.71022	-1.71223
icsd-635208-10-[CoGa3]	-1.67679	-1.67804
icsd-107998-10-[MoNi4]	-1.59205	-1.59176
icsd-42773-10-[IrGe4]	-1.57247	-1.57858
icsd-150584-10-[Fe13Ge3]	-1.53314	-1.53194
icsd-105521-10-[Al5W]	-1.53237	-1.53258
icsd-648748-10-[Pd4Se]	-1.52252	-1.52166
icsd-167735-10-[Ru2B3]	-1.48019	-1.48032
icsd-108762-10-[Hg4Pt]	-1.47007	-1.46898
icsd-639148-10-[NiHg4]	-1.47006	-1.46894
icsd-424636-10-[MnGa4]	-1.47003	-1.46932
icsd-97006-10-[InMg2]	-1.35561	-1.35509
icsd-58745-01-[Fe6Ge6Mg]	-1.17634	-1.17097

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.076	5.937	5.937	5.937	90.0	90.0	90.0
DFT	12.901	5.91	5.91	5.91	90.0	90.0	90.0

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

1	2	3	4	5	6
116.8	112.3	112.3	0.0	0.0	0.0
112.3	116.8	112.3	0.0	0.0	0.0
112.3	112.3	116.8	0.0	0.0	0.0
0.0	0.0	0.0	78.7	0.0	0.0
0.0	0.0	0.0	0.0	78.7	0.0
0.0	0.0	0.0	0.0	0.0	78.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.84	4.186	4.186	5.076	90.0	90.0	120.0
DFT	12.675	4.16	4.16	5.073	90.0	90.0	120.0

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

1	2	3	4	5	6
186.5	110.6	59.7	0.0	0.0	0.0
110.6	186.5	59.7	0.0	0.0	0.0
59.7	59.7	253.3	0.0	0.0	0.0
0.0	0.0	0.0	18.6	0.0	0.0
0.0	0.0	0.0	0.0	18.6	0.0
0.0	0.0	0.0	0.0	0.0	38.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.167	2.683	2.683	4.224	90.0	90.0	120.0
DFT	12.953	2.667	2.667	4.205	90.0	90.0	120.0

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

1	2	3	4	5	6
150.5	87.5	79.9	0.0	0.0	0.0
87.5	150.5	79.9	0.0	0.0	0.0
79.9	79.9	197.5	0.0	0.0	0.0
0.0	0.0	0.0	45.8	0.0	0.0
0.0	0.0	0.0	0.0	45.8	0.0
0.0	0.0	0.0	0.0	0.0	31.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.43	5.801	5.801	3.694	90.0	90.0	90.0
DFT	12.222	5.774	5.774	3.666	90.0	90.0	90.0

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

1	2	3	4	5	6
172.6	94.6	111.4	0.0	0.0	-24.6
94.6	172.6	111.4	0.0	0.0	24.6
111.4	111.4	160.9	0.0	0.0	0.0
0.0	0.0	0.0	66.6	0.0	0.0
0.0	0.0	0.0	0.0	66.6	0.0
-24.6	24.6	0.0	0.0	0.0	53.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.866	3.793	3.793	7.711	90.0	90.0	90.0
DFT	13.712	3.791	3.791	7.635	90.0	90.0	90.0

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

1	2	3	4	5	6
120.5	92.7	83.6	0.0	0.0	0.0
92.7	120.5	83.6	0.0	0.0	0.0
83.6	83.6	132.4	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	45.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.076	2.968	2.968	2.968	90.0	90.0	90.0
DFT	12.923	2.957	2.957	2.957	90.0	90.0	90.0

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

1	2	3	4	5	6
116.8	112.3	112.3	0.0	0.0	0.0
112.3	116.8	112.3	0.0	0.0	0.0
112.3	112.3	116.8	0.0	0.0	0.0
0.0	0.0	0.0	78.7	0.0	0.0
0.0	0.0	0.0	0.0	78.7	0.0
0.0	0.0	0.0	0.0	0.0	78.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.538	3.688	3.688	3.688	90.0	90.0	90.0
DFT	12.33	3.667	3.667	3.667	90.0	90.0	90.0

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

1	2	3	4	5	6
147.6	103.9	103.9	0.0	0.0	0.0
103.9	147.6	103.9	0.0	0.0	0.0
103.9	103.9	147.6	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	69.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.606	3.587	3.587	6.343	90.0	90.0	90.0
DFT	13.35	3.562	3.562	6.314	90.0	90.0	90.0

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

1	2	3	4	5	6
119.4	111.5	73.7	0.0	0.0	0.0
111.5	119.4	73.7	0.0	0.0	0.0
73.7	73.7	190.1	0.0	0.0	0.0
0.0	0.0	0.0	-87.8	0.0	0.0
0.0	0.0	0.0	0.0	-87.8	0.0
0.0	0.0	0.0	0.0	0.0	63.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.87	3.803	3.803	15.346	90.0	90.0	90.0
DFT	13.724	3.797	3.797	15.232	90.0	90.0	90.0

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

1	2	3	4	5	6
115.2	88.0	84.9	0.0	0.0	0.0
88.0	115.2	84.9	0.0	0.0	0.0
84.9	84.9	125.9	0.0	0.0	0.0
0.0	0.0	0.0	39.7	0.0	0.0
0.0	0.0	0.0	0.0	39.7	0.0
0.0	0.0	0.0	0.0	0.0	42.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.488	4.761	4.761	4.761	90.0	90.0	90.0
DFT	13.282	4.736	4.736	4.736	90.0	90.0	90.0

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

1	2	3	4	5	6
116.1	96.5	96.5	0.0	0.0	0.0
96.5	116.1	96.5	0.0	0.0	0.0
96.5	96.5	116.1	0.0	0.0	0.0
0.0	0.0	0.0	-0.5	0.0	0.0
0.0	0.0	0.0	0.0	-0.5	0.0
0.0	0.0	0.0	0.0	0.0	-0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.47	6.932	6.932	2.803	90.0	90.0	90.0
DFT	13.251	6.905	6.905	2.779	90.0	90.0	90.0

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

1	2	3	4	5	6
163.5	49.0	90.1	0.0	0.0	0.0
49.0	129.3	79.8	0.0	0.0	0.0
90.1	79.8	133.7	0.0	0.0	0.0
0.0	0.0	0.0	54.1	0.0	0.0
0.0	0.0	0.0	0.0	57.9	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.477	5.204	5.204	4.256	90.0	90.0	120.0
DFT	12.309	5.179	5.179	4.239	90.0	90.0	120.0

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

1	2	3	4	5	6
192.6	111.9	75.1	0.0	0.0	0.0
111.9	192.6	75.1	0.0	0.0	0.0
75.1	75.1	221.4	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	40.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.689	2.65	12.755	7.289	90.0	90.0	90.0
DFT	13.569	2.639	12.716	7.278	90.0	90.0	90.0

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

1	2	3	4	5	6
180.2	61.7	57.6	0.0	0.0	0.0
61.7	156.4	79.6	0.0	0.0	0.0
57.6	79.6	164.0	0.0	0.0	0.0
0.0	0.0	0.0	38.4	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.768	3.674	3.674	6.566	90.0	90.0	90.0
DFT	14.596	3.675	3.675	6.485	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	92.4	65.8	0.0	0.0	0.0
92.4	94.2	80.7	0.0	0.0	0.0
65.8	80.7	109.9	0.0	0.0	0.0
0.0	0.0	0.0	-75.5	0.0	0.0
0.0	0.0	0.0	0.0	-75.5	0.0
0.0	0.0	0.0	0.0	0.0	39.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.8	5.443	5.443	4.303	90.0	90.0	120.0
DFT	13.739	5.447	5.447	4.278	90.0	90.0	120.0

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

1	2	3	4	5	6
153.5	79.2	78.3	0.0	0.0	0.0
79.2	153.5	78.3	0.0	0.0	0.0
78.3	78.3	166.6	0.0	0.0	0.0
0.0	0.0	0.0	52.2	0.0	0.0
0.0	0.0	0.0	0.0	52.2	0.0
0.0	0.0	0.0	0.0	0.0	37.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.805	5.415	5.415	8.698	90.0	90.0	120.0
DFT	13.731	5.427	5.427	8.612	90.0	90.0	120.0

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

1	2	3	4	5	6
138.7	78.5	74.6	0.0	0.0	0.0
78.5	138.7	74.6	0.0	0.0	0.0
74.6	74.6	157.0	0.0	0.0	0.0
0.0	0.0	0.0	37.4	0.0	0.0
0.0	0.0	0.0	0.0	37.4	0.0
0.0	0.0	0.0	0.0	0.0	30.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.778	7.132	7.132	2.611	90.0	90.0	120.0
DFT	12.572	7.077	7.077	2.609	90.0	90.0	120.0

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

1	2	3	4	5	6
178.3	91.6	70.5	0.0	0.0	0.0
91.6	178.3	70.5	0.0	0.0	0.0
70.5	70.5	180.3	0.0	0.0	0.0
0.0	0.0	0.0	26.4	0.0	0.0
0.0	0.0	0.0	0.0	26.4	0.0
0.0	0.0	0.0	0.0	0.0	43.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.11	6.049	6.049	3.856	90.0	90.0	90.0
DFT	13.994	6.071	6.071	3.796	90.0	90.0	90.0

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

1	2	3	4	5	6
121.2	77.1	79.0	0.0	0.0	-5.8
77.1	121.2	79.0	0.0	0.0	5.8
79.0	79.0	114.7	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
-5.8	5.8	0.0	0.0	0.0	25.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.425	4.905	4.905	7.732	90.0	90.0	120.0
DFT	13.192	4.877	4.877	7.684	90.0	90.0	120.0

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

1	2	3	4	5	6
338037.0	169044.1	-157573.9	168963.1	0.0	168963.1
169044.1	76.1	108.8	168963.1	0.0	168963.1
-157573.9	108.8	225.5	-157675.5	0.0	-157675.5
168963.1	168963.1	-157675.5	31.2	0.0	0.0
0.0	0.0	0.0	0.0	53.6	0.0
168963.1	168963.1	-157675.5	0.0	0.0	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.754	4.59	4.59	6.785	90.0	90.0	120.0
DFT	13.703	4.554	4.554	6.866	90.0	90.0	120.0

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

1	2	3	4	5	6
157.1	86.8	69.0	0.0	0.0	0.0
86.8	157.1	69.0	0.0	0.0	0.0
69.0	69.0	156.3	0.0	0.0	0.0
0.0	0.0	0.0	-78.1	0.0	0.0
0.0	0.0	0.0	0.0	-78.1	0.0
0.0	0.0	0.0	0.0	0.0	35.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.853	6.052	6.052	6.052	90.0	90.0	90.0
DFT	13.698	6.029	6.029	6.029	90.0	90.0	90.0

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

1	2	3	4	5	6
89.5	91.1	91.1	0.0	0.0	0.0
91.1	89.5	91.1	0.0	0.0	0.0
91.1	91.1	89.5	0.0	0.0	0.0
0.0	0.0	0.0	63.7	0.0	0.0
0.0	0.0	0.0	0.0	63.7	0.0
0.0	0.0	0.0	0.0	0.0	63.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.718	4.282	4.282	5.184	90.0	90.0	120.0
DFT	13.575	4.274	4.274	5.15	90.0	90.0	120.0

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

1	2	3	4	5	6
163.7	102.1	54.3	0.0	0.0	0.0
102.1	163.7	54.3	0.0	0.0	0.0
54.3	54.3	196.6	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	30.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.839	3.811	3.811	3.811	90.0	90.0	90.0
DFT	13.686	3.797	3.797	3.797	90.0	90.0	90.0

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

1	2	3	4	5	6
117.4	85.1	85.1	0.0	0.0	0.0
85.1	117.4	85.1	0.0	0.0	0.0
85.1	85.1	117.4	0.0	0.0	0.0
0.0	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.4	0.0
0.0	0.0	0.0	0.0	0.0	40.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.163	2.682	2.682	8.455	90.0	90.0	120.0
DFT	12.996	2.671	2.671	8.412	90.0	90.0	120.0

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

1	2	3	4	5	6
149.3	89.6	77.4	0.0	0.0	0.0
89.6	149.3	77.4	0.0	0.0	0.0
77.4	77.4	208.4	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	29.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.525	3.691	3.691	7.356	90.0	90.0	90.0
DFT	12.294	3.673	3.673	7.289	90.0	90.0	90.0

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

1	2	3	4	5	6
156.3	111.6	109.2	0.0	0.0	0.0
111.6	156.3	109.2	0.0	0.0	0.0
109.2	109.2	141.1	0.0	0.0	0.0
0.0	0.0	0.0	70.0	0.0	0.0
0.0	0.0	0.0	0.0	70.0	0.0
0.0	0.0	0.0	0.0	0.0	70.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.017	6.858	6.858	2.98	90.0	90.0	90.0
DFT	13.856	6.779	6.779	3.015	90.0	90.0	90.0

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

1	2	3	4	5	6
134.6	77.0	91.8	0.0	0.0	0.0
77.0	134.6	91.8	0.0	0.0	0.0
91.8	91.8	109.3	0.0	0.0	0.0
0.0	0.0	0.0	63.5	0.0	0.0
0.0	0.0	0.0	0.0	63.5	0.0
0.0	0.0	0.0	0.0	0.0	35.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.536	4.682	4.682	8.557	90.0	90.0	120.0
DFT	14.037	4.956	4.956	7.918	90.0	90.0	120.0

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

1	2	3	4	5	6
153.7	80.7	76.0	0.0	0.0	0.0
80.7	153.7	76.0	0.0	0.0	0.0
76.0	76.0	184.1	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	36.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.917	4.508	4.508	6.606	90.0	90.0	120.0
DFT	12.666	4.48	4.48	6.559	90.0	90.0	120.0

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

1	2	3	4	5	6
196.5	94.9	64.7	0.0	0.0	0.0
94.9	196.5	64.7	0.0	0.0	0.0
64.7	64.7	229.5	0.0	0.0	0.0
0.0	0.0	0.0	-36.2	0.0	0.0
0.0	0.0	0.0	0.0	-36.2	0.0
0.0	0.0	0.0	0.0	0.0	50.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.148	5.947	5.947	5.947	90.0	90.0	90.0
DFT	12.968	5.92	5.92	5.92	90.0	90.0	90.0

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

1	2	3	4	5	6
101.9	103.6	103.6	0.0	0.0	0.0
103.6	101.9	103.6	0.0	0.0	0.0
103.6	103.6	101.9	0.0	0.0	0.0
0.0	0.0	0.0	79.6	0.0	0.0
0.0	0.0	0.0	0.0	79.6	0.0
0.0	0.0	0.0	0.0	0.0	79.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.523	5.213	5.213	8.513	90.0	90.0	120.0
DFT	12.282	5.177	5.177	8.468	90.0	90.0	120.0

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

1	2	3	4	5	6
183.4	106.5	74.1	0.0	0.0	0.0
106.5	183.4	74.1	0.0	0.0	0.0
74.1	74.1	218.8	0.0	0.0	0.0
0.0	0.0	0.0	37.1	0.0	0.0
0.0	0.0	0.0	0.0	37.1	0.0
0.0	0.0	0.0	0.0	0.0	38.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.51	3.691	3.691	14.695	90.0	90.0	90.0
DFT	12.314	3.655	3.655	14.748	90.0	90.0	90.0

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

1	2	3	4	5	6
155.4	110.0	110.9	0.0	0.0	0.0
110.0	155.4	110.9	0.0	0.0	0.0
110.9	110.9	154.5	0.0	0.0	0.0
0.0	0.0	0.0	72.1	0.0	0.0
0.0	0.0	0.0	0.0	72.1	0.0
0.0	0.0	0.0	0.0	0.0	70.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.076	2.968	2.968	2.968	90.0	90.0	90.0
DFT	12.919	2.788	2.788	3.323	90.0	90.0	90.0

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

1	2	3	4	5	6
116.8	112.3	112.3	0.0	0.0	0.0
112.3	116.8	112.3	0.0	0.0	0.0
112.3	112.3	116.8	0.0	0.0	0.0
0.0	0.0	0.0	78.7	0.0	0.0
0.0	0.0	0.0	0.0	78.7	0.0
0.0	0.0	0.0	0.0	0.0	78.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	12.507	5.849	5.849	5.849	90.0	90.0	90.0
DFT	12.312	5.819	5.819	5.819	90.0	90.0	90.0

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

1	2	3	4	5	6
121.1	126.0	126.0	0.0	0.0	0.0
126.0	121.1	126.0	0.0	0.0	0.0
126.0	126.0	121.1	0.0	0.0	0.0
0.0	0.0	0.0	86.7	0.0	0.0
0.0	0.0	0.0	0.0	86.7	0.0
0.0	0.0	0.0	0.0	0.0	86.7