gtinv-416 (Ti-Ge-2022-10-13)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Ti
0.3333	-0.6036	icsd-409859-01-[La2Sb]
0.4	-0.6463	icsd-639227-01-[Si2U3]
0.6667	-0.4203	icsd-16504-01-[CrSi2]
1.0	0.0	Ge

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-409859-01-[La2Sb]	-5.37356	-5.36853
icsd-610464-01-[PbClF/Cu2Sb]	-5.36813	-5.3679
icsd-611176-10-[Fe2P]	-5.36019	-5.3924
icsd-105948-10-[InNi2]	-5.34142	-5.3477
icsd-161133-01-[Fe2Si(HT)]	-5.34141	-5.3477
icsd-104506-10-[Ni3Sn]	-5.33508	-5.33711
icsd-260285-10-[UCl3]	-5.33502	-5.33711
icsd-30446-10-[Fe2B]	-5.33053	-5.33089
icsd-649037-10-[Ni3Ti]	-5.32747	-5.32486
icsd-639227-01-[Si2U3]	-5.31495	-5.31389
icsd-420250-10-[LiPd2Tl]	-5.31123	-5.31322
icsd-105191-10-[Al3Ti]	-5.31123	-5.31323
icsd-648572-10-[CuInPt2]	-5.31038	-5.3104
icsd-609153-10-[AlPt3]	-5.31038	-5.3104
icsd-181127-01-[Auricupride-AuCu3]	-5.31038	-5.3104
icsd-99787-01-[Fe3Pt]	-5.31037	-5.31039
icsd-69199-10-[U3Si]	-5.31014	-5.31037
icsd-640726-01-[CuSmP2]	-5.30595	-5.31362
icsd-416747-10-[Al3Zr]	-5.30594	-5.31362
icsd-643301-10-[Au3Cd]	-5.30587	-5.31362
icsd-107998-01-[MoNi4]	-5.29212	-5.2925
icsd-16504-10-[CrSi2]	-5.28157	-5.2873
icsd-97006-01-[InMg2]	-5.2797	-5.27878
icsd-58471-10-[CuZr2]	-5.2666	-5.26745
icsd-652553-01-[AlCr2-MoSi2]	-5.26651	-5.26745
icsd-58607-01-[Au2Ti]	-5.26647	-5.26745
icsd-105521-01-[Al5W]	-5.26413	-5.26582
icsd-150584-01-[Fe13Ge3]	-5.20962	-5.21056
icsd-105726-10-[Pd5Ti3]	-5.19841	-5.20018
icsd-648748-01-[Pd4Se]	-5.1943	-5.20377
icsd-189695-10-[CuHg2Ti]	-5.18742	-5.18544
icsd-188260-01-[Heusler-AlCu2Mn]	-5.18742	-5.18544
icsd-155842-01-[Co5Fe11]	-5.1693	-5.16355
icsd-629380-01-[Al3Os2]	-5.16279	-5.16427
icsd-167735-01-[Ru2B3]	-5.15745	-5.15896
icsd-103995-10-[Ga3Ti2]	-5.15505	-5.15741
icsd-42773-01-[IrGe4]	-5.10956	-5.11553
icsd-638227-01-[Fluorite-CaF2]	-5.0504	-5.04849
icsd-248490-01-[Pt2Si]	-5.0504	-5.04848
icsd-169457-01-[ZrH2]	-5.05038	-5.04846
icsd-635642-10-[Hg5Mn2]	-5.04157	-5.05591
icsd-59586-10-[Pd5Th3]	-5.0357	-5.03813
icsd-239-01-[Cu3Se2]	-5.03253	-5.03393
icsd-105636-01-[PbU]	-5.02443	-5.02427
icsd-611457-01-[NbAs]	-5.02442	-5.02427
icsd-240119-01-[AlLi]	-5.02439	-5.02427
icsd-185626-01-[Al3Ni2]	-5.02086	-5.02834
icsd-16606-10-[Nb3Te4]	-5.0049	-5.01486
icsd-55492-01-[BaPt]	-4.99519	-4.99378
icsd-618295-01-[MoC1-x]	-4.99296	-4.99169
icsd-42472-01-[CoO]	-4.98447	-4.98437
icsd-181788-01-[NaCl]	-4.98446	-4.9843
icsd-69557-01-[CdI2(hP9)]	-4.97856	-4.97987
icsd-635060-01-[Fersilicite-FeSi]	-4.97408	-4.9729
icsd-626692-01-[Nickeline-NiAs]	-4.97068	-4.97106
icsd-168897-01-[LaI]	-4.97068	-4.97106
icsd-639879-01-[In5In4]	-4.95526	-4.95493
icsd-644708-01-[WC]	-4.94738	-4.94863
icsd-659856-01-[LiPt]	-4.94736	-4.94863
icsd-635208-01-[CoGa3]	-4.94451	-4.94564
icsd-108707-01-[HgMn]	-4.94117	-4.94116
icsd-633467-01-[FeSe(tP2)]	-4.94117	-4.94116
icsd-59508-01-[AuCu]	-4.94117	-4.94115
icsd-106325-01-[BiIn]	-4.94117	-4.94098
icsd-42428-01-[Fe3Pt]	-4.94116	-4.94117
icsd-106786-01-[Hg2Pt]	-4.89914	-4.90117
icsd-611618-01-[TiAs]	-4.8974	-4.89988
icsd-618702-01-[ScTe]	-4.8974	-4.89988
icsd-659829-10-[Al2Li3]	-4.83802	-4.84342
icsd-52294-01-[GeTe(supercell)]	-4.81953	-4.81951
icsd-659806-01-[GeTe(subcell)]	-4.81953	-4.81951
icsd-639037-01-[HgIn]	-4.81953	-4.81951
icsd-161109-01-[CoSn]	-4.8164	-4.81574
icsd-5258-10-[FeSi2]	-4.79894	-4.79825
icsd-629406-01-[Cu4Ti3]	-4.79566	-4.79458
icsd-102712-01-[CoU]	-4.79214	-4.79321
icsd-58745-10-[Fe6Ge6Mg]	-4.79119	-4.82906
icsd-650527-01-[CsCl]	-4.78227	-4.77748
icsd-100654-01-[BiSe]	-4.76428	-4.76801
icsd-639227-10-[Si2U3]	-4.73929	-4.73936
icsd-655706-01-[Cu2Te(HT)]	-4.7369	-4.73554
icsd-103995-01-[Ga3Ti2]	-4.72749	-4.72511
icsd-246555-01-[Co2Nd]	-4.72264	-4.72111
icsd-629406-10-[Cu4Ti3]	-4.71552	-4.71644
icsd-625334-10-[Laves(2H)-MgZn2]	-4.70621	-4.70637
icsd-639879-10-[In5In4]	-4.68528	-4.68576
icsd-16504-01-[CrSi2]	-4.66433	-4.66463
icsd-185626-10-[Al3Ni2]	-4.60675	-4.60636
icsd-5258-01-[FeSi2]	-4.56872	-4.56926
icsd-239-10-[Cu3Se2]	-4.56599	-4.56583
icsd-629380-10-[Al3Os2]	-4.56466	-4.5646
icsd-639148-01-[NiHg4]	-4.54419	-4.53926
icsd-108762-01-[Hg4Pt]	-4.54419	-4.53926
icsd-424636-01-[MnGa4]	-4.54419	-4.53926
icsd-59586-01-[Pd5Th3]	-4.53121	-4.53076
icsd-16606-01-[Nb3Te4]	-4.49158	-4.49087
icsd-30446-01-[Fe2B]	-4.48282	-4.48467
icsd-105726-01-[Pd5Ti3]	-4.48234	-4.48173
icsd-106786-10-[Hg2Pt]	-4.4792	-4.48022
icsd-610464-10-[PbClF/Cu2Sb]	-4.47634	-4.47409
icsd-73839-01-[Ni3S2]	-4.46976	-4.467
icsd-169457-10-[ZrH2]	-4.45564	-4.45535
icsd-103775-01-[NaTl]	-4.44209	-4.43975
icsd-262070-01-[AlLi(hP8)]	-4.43401	-4.43166
icsd-611176-01-[Fe2P]	-4.40733	-4.42229
icsd-659829-01-[Al2Li3]	-4.40393	-4.40571
icsd-409859-10-[La2Sb]	-4.38926	-4.39057
icsd-635642-01-[Hg5Mn2]	-4.3829	-4.3812
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-4.357	-4.3505
icsd-58607-10-[Au2Ti]	-4.34461	-4.34428
icsd-652553-10-[AlCr2-MoSi2]	-4.34429	-4.34436
icsd-58471-01-[CuZr2]	-4.34426	-4.34435
icsd-69557-10-[CdI2(hP9)]	-4.33931	-4.33847
icsd-155842-10-[Co5Fe11]	-4.31421	-4.31878
icsd-105948-01-[InNi2]	-4.29588	-4.29686
icsd-161133-10-[Fe2Si(HT)]	-4.29588	-4.29686
icsd-635208-10-[CoGa3]	-4.22853	-4.23271
icsd-640726-10-[CuSmP2]	-4.22207	-4.22324
icsd-416747-01-[Al3Zr]	-4.22203	-4.22324
icsd-643301-01-[Au3Cd]	-4.22186	-4.22322
icsd-73839-10-[Ni3S2]	-4.21459	-4.22403
icsd-248490-10-[Pt2Si]	-4.19277	-4.19132
icsd-638227-10-[Fluorite-CaF2]	-4.19275	-4.19133
icsd-105191-01-[Al3Ti]	-4.17996	-4.1787
icsd-420250-01-[LiPd2Tl]	-4.17996	-4.1787
icsd-260285-01-[UCl3]	-4.13146	-4.13058
icsd-104506-01-[Ni3Sn]	-4.13144	-4.13059
icsd-424636-10-[MnGa4]	-4.12302	-4.12134
icsd-108762-10-[Hg4Pt]	-4.12302	-4.12134
icsd-639148-10-[NiHg4]	-4.12302	-4.12134
icsd-649037-01-[Ni3Ti]	-4.12167	-4.1188
icsd-181127-10-[Auricupride-AuCu3]	-4.09873	-4.09911
icsd-648572-01-[CuInPt2]	-4.09873	-4.09911
icsd-99787-10-[Fe3Pt]	-4.09873	-4.09912
icsd-609153-01-[AlPt3]	-4.09873	-4.09923
icsd-69199-01-[U3Si]	-4.09873	-4.09924
icsd-648748-10-[Pd4Se]	-4.08979	-4.09772
icsd-625334-01-[Laves(2H)-MgZn2]	-4.0765	-4.07738
icsd-42773-10-[IrGe4]	-4.06977	-4.10174
icsd-107998-10-[MoNi4]	-4.06683	-4.06712
icsd-246555-10-[Co2Nd]	-3.9934	-3.99234
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.96346	-3.96151
icsd-167735-10-[Ru2B3]	-3.93131	-3.92906
icsd-105521-10-[Al5W]	-3.90712	-3.90623
icsd-189695-01-[CuHg2Ti]	-3.90159	-3.90051
icsd-188260-10-[Heusler-AlCu2Mn]	-3.90159	-3.90051
icsd-150584-10-[Fe13Ge3]	-3.8196	-3.81737
icsd-655706-10-[Cu2Te(HT)]	-3.78965	-3.78904
icsd-97006-10-[InMg2]	-3.73576	-3.73408
icsd-58745-01-[Fe6Ge6Mg]	-3.43652	-3.43129

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.978	5.777	5.777	7.747	90.0	90.0	81.37
DFT	16.165	6.371	6.371	6.371	90.0	90.0	90.0

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

1	2	3	4	5	6
190.3	87.3	88.9	0.0	0.0	-0.1
87.3	188.5	94.8	0.0	0.0	6.3
88.9	94.8	220.8	0.0	0.0	-19.4
0.0	0.0	0.0	62.4	-20.2	0.0
0.0	0.0	0.0	-20.2	56.2	0.0
-0.1	6.3	-19.4	0.0	0.0	30.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.612	4.5	4.5	5.34	90.0	90.0	120.0
DFT	15.722	4.507	4.507	5.363	90.0	90.0	120.0

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

1	2	3	4	5	6
260.1	156.6	73.4	0.0	0.0	0.0
156.6	260.1	73.4	0.0	0.0	0.0
73.4	73.4	305.2	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	62.2	0.0
0.0	0.0	0.0	0.0	0.0	51.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.267	2.974	2.974	4.248	90.0	90.0	120.0
DFT	16.292	2.964	2.964	4.282	90.0	90.0	120.0

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

1	2	3	4	5	6
143.2	98.0	123.7	0.0	0.0	0.0
98.0	143.2	123.7	0.0	0.0	0.0
123.7	123.7	272.0	0.0	0.0	0.0
0.0	0.0	0.0	66.3	0.0	0.0
0.0	0.0	0.0	0.0	66.3	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.185	6.769	6.769	3.533	90.0	90.0	90.0
DFT	16.333	6.521	6.521	3.841	90.0	90.0	90.0

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

1	2	3	4	5	6
203.5	107.0	147.4	0.0	0.0	9.4
107.0	203.5	147.4	0.0	0.0	-9.4
147.4	147.4	181.5	0.0	0.0	0.0
0.0	0.0	0.0	72.9	0.0	0.0
0.0	0.0	0.0	0.0	72.9	0.0
9.4	-9.4	0.0	0.0	0.0	48.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.106	3.883	3.883	9.075	90.0	90.0	90.0
DFT	17.341	3.86	3.86	9.313	90.0	90.0	90.0

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

1	2	3	4	5	6
107.5	118.5	75.5	0.0	0.0	0.0
118.5	107.5	75.5	0.0	0.0	0.0
75.5	75.5	88.8	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	52.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.788	3.226	3.226	3.226	90.0	90.0	90.0
DFT	16.252	3.191	3.191	3.191	90.0	90.0	90.0

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

1	2	3	4	5	6
-83.5	76.6	76.6	0.0	0.0	0.0
76.6	-83.5	76.6	0.0	0.0	0.0
76.6	76.6	-83.5	0.0	0.0	0.0
0.0	0.0	0.0	-34.6	0.0	0.0
0.0	0.0	0.0	0.0	-34.6	0.0
0.0	0.0	0.0	0.0	0.0	-34.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.019	4.002	4.002	4.002	90.0	90.0	90.0
DFT	16.007	4.001	4.001	4.001	90.0	90.0	90.0

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

1	2	3	4	5	6
160.1	142.1	142.1	0.0	0.0	0.0
142.1	160.1	142.1	0.0	0.0	0.0
142.1	142.1	160.1	0.0	0.0	0.0
0.0	0.0	0.0	66.2	0.0	0.0
0.0	0.0	0.0	0.0	66.2	0.0
0.0	0.0	0.0	0.0	0.0	66.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.276	3.706	3.706	7.11	90.0	90.0	90.0
DFT	16.34	3.694	3.694	7.185	90.0	90.0	90.0

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

1	2	3	4	5	6
220.8	152.0	119.8	0.0	0.0	0.0
152.0	220.8	119.8	0.0	0.0	0.0
119.8	119.8	387.7	0.0	0.0	0.0
0.0	0.0	0.0	86.4	0.0	0.0
0.0	0.0	0.0	0.0	86.4	0.0
0.0	0.0	0.0	0.0	0.0	88.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.405	3.753	3.753	19.774	90.0	90.0	90.0
DFT	17.568	3.762	3.762	19.862	90.0	90.0	90.0

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

1	2	3	4	5	6
166.1	127.4	55.4	0.0	0.0	0.0
127.4	166.1	55.4	0.0	0.0	0.0
55.4	55.4	105.1	0.0	0.0	0.0
0.0	0.0	0.0	-13.3	0.0	0.0
0.0	0.0	0.0	0.0	-13.3	0.0
0.0	0.0	0.0	0.0	0.0	93.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.415	5.083	5.083	5.083	90.0	90.0	90.0
DFT	16.467	5.088	5.088	5.088	90.0	90.0	90.0

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

1	2	3	4	5	6
202.8	68.3	68.3	0.0	0.0	0.0
68.3	202.8	68.3	0.0	0.0	0.0
68.3	68.3	202.8	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.111	6.801	6.801	3.483	90.0	90.0	90.0
DFT	16.169	6.813	6.813	3.483	90.0	90.0	90.0

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

1	2	3	4	5	6
328.6	128.2	114.3	0.0	0.0	0.0
128.2	328.6	114.3	0.0	0.0	0.0
114.3	114.3	249.4	0.0	0.0	0.0
0.0	0.0	0.0	102.8	0.0	0.0
0.0	0.0	0.0	0.0	102.8	0.0
0.0	0.0	0.0	0.0	0.0	103.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.906	5.641	5.641	4.618	90.0	90.0	120.0
DFT	15.986	5.677	5.677	4.583	90.0	90.0	120.0

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

1	2	3	4	5	6
216.9	196.3	124.4	0.0	0.0	0.0
196.3	216.9	124.4	0.0	0.0	0.0
124.4	124.4	273.7	0.0	0.0	0.0
0.0	0.0	0.0	47.0	0.0	0.0
0.0	0.0	0.0	0.0	47.0	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.213	3.029	14.135	7.236	90.0	90.0	90.0
DFT	17.268	2.976	14.298	7.304	90.0	90.0	90.0

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

1	2	3	4	5	6
90.1	77.5	84.0	0.0	0.0	0.0
77.5	155.5	77.3	0.0	0.0	0.0
84.0	77.3	134.9	0.0	0.0	0.0
0.0	0.0	0.0	0.2	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	47.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.139	3.566	3.566	8.088	90.0	90.0	90.0
DFT	17.159	3.668	3.668	7.653	90.0	90.0	90.0

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

1	2	3	4	5	6
134.9	72.6	48.6	0.0	0.0	0.0
72.6	134.9	48.6	0.0	0.0	0.0
48.6	48.6	161.3	0.0	0.0	0.0
0.0	0.0	0.0	-12.7	0.0	0.0
0.0	0.0	0.0	0.0	-12.7	0.0
0.0	0.0	0.0	0.0	0.0	107.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.466	5.674	5.583	5.472	79.69	110.62	120.54
DFT	17.409	5.623	5.623	5.087	90.0	90.0	120.0

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

1	2	3	4	5	6
171.4	94.9	108.8	0.0	4.9	0.0
94.9	128.6	76.1	0.0	6.6	0.0
108.8	76.1	129.8	0.0	-5.5	0.0
0.0	0.0	0.0	29.9	0.0	-4.1
4.9	6.6	-5.5	0.0	46.2	0.0
0.0	0.0	0.0	-4.1	0.0	29.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.314	5.468	5.327	11.035	96.61	90.49	119.52
DFT	17.393	5.623	5.623	10.162	90.0	90.0	120.0

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

1	2	3	4	5	6
171.8	85.9	74.9	-0.8	-2.7	5.0
85.9	156.5	79.9	1.5	-1.2	-5.5
74.9	79.9	124.8	3.1	-0.9	-1.3
-0.8	1.5	3.1	25.4	4.7	-0.5
-2.7	-1.2	-0.9	4.7	27.3	-1.0
5.0	-5.5	-1.3	-0.5	-1.0	39.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.082	6.908	6.908	3.502	90.0	90.0	120.0
DFT	16.364	6.966	6.966	3.504	90.0	90.0	120.0

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

1	2	3	4	5	6
281.3	123.2	160.7	0.0	0.0	0.0
123.2	281.3	160.7	0.0	0.0	0.0
160.7	160.7	233.1	0.0	0.0	0.0
0.0	0.0	0.0	93.7	0.0	0.0
0.0	0.0	0.0	0.0	93.7	0.0
0.0	0.0	0.0	0.0	0.0	79.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.222	6.756	6.756	3.773	90.0	90.0	90.0
DFT	17.279	6.706	6.706	3.843	90.0	90.0	90.0

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

1	2	3	4	5	6
136.5	95.3	74.2	0.0	0.0	17.8
95.3	136.5	74.2	0.0	0.0	-17.8
74.2	74.2	114.9	0.0	0.0	0.0
0.0	0.0	0.0	59.2	0.0	0.0
0.0	0.0	0.0	0.0	59.2	0.0
17.8	-17.8	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.273	4.997	4.997	9.029	90.0	90.0	120.0
DFT	16.873	5.217	5.217	8.59	90.0	90.0	120.0

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

1	2	3	4	5	6
25681.1	77.4	-43069.9	0.0	0.0	0.2
77.4	-25303.2	43269.6	0.0	0.0	0.0
-43069.9	43269.6	252.0	0.0	0.0	0.0
0.0	0.0	0.0	41.8	0.0	0.0
0.0	0.0	0.0	0.0	41.8	0.0
0.2	0.0	0.0	0.0	0.0	57.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.986	4.976	4.976	6.709	90.0	90.0	120.0
DFT	16.149	4.952	4.952	6.843	90.0	90.0	120.0

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

1	2	3	4	5	6
248.2	72.6	60.1	0.0	0.0	0.0
72.6	248.2	60.1	0.0	0.0	0.0
60.1	60.1	246.5	0.0	0.0	0.0
0.0	0.0	0.0	81.5	0.0	0.0
0.0	0.0	0.0	0.0	81.5	0.0
0.0	0.0	0.0	0.0	0.0	87.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.155	6.623	6.623	6.623	90.0	90.0	90.0
DFT	18.218	6.63	6.63	6.63	90.0	90.0	90.0

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

1	2	3	4	5	6
21.6	97.8	97.8	0.0	0.0	0.0
97.8	21.6	97.8	0.0	0.0	0.0
97.8	97.8	21.6	0.0	0.0	0.0
0.0	0.0	0.0	-6.9	0.0	0.0
0.0	0.0	0.0	0.0	-6.9	0.0
0.0	0.0	0.0	0.0	0.0	-6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.932	5.246	4.04	5.382	90.0	76.04	112.65
DFT	17.187	4.76	4.76	5.256	90.0	90.0	120.0

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

1	2	3	4	5	6
188.5	85.0	83.0	10.4	23.2	1.5
85.0	152.1	99.5	3.0	8.8	15.2
83.0	99.5	201.3	6.8	16.2	-9.2
10.4	3.0	6.8	55.6	1.7	2.5
23.2	8.8	16.2	1.7	59.0	4.7
1.5	15.2	-9.2	2.5	4.7	41.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.314	4.107	4.107	4.107	90.0	90.0	90.0
DFT	17.268	4.103	4.103	4.103	90.0	90.0	90.0

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

1	2	3	4	5	6
52.6	92.1	92.1	0.0	0.0	0.0
92.1	52.6	92.1	0.0	0.0	0.0
92.1	92.1	52.6	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	4.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.309	2.985	2.985	8.454	90.0	90.0	120.0
DFT	16.251	2.974	2.974	8.485	90.0	90.0	120.0

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

1	2	3	4	5	6
169.1	91.6	115.7	0.0	0.0	0.0
91.6	169.1	115.7	0.0	0.0	0.0
115.7	115.7	248.6	0.0	0.0	0.0
0.0	0.0	0.0	79.1	0.0	0.0
0.0	0.0	0.0	0.0	79.1	0.0
0.0	0.0	0.0	0.0	0.0	38.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.926	3.927	3.927	8.263	90.0	90.0	90.0
DFT	16.094	3.873	3.873	8.581	90.0	90.0	90.0

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

1	2	3	4	5	6
210.1	139.6	140.1	0.0	0.0	0.0
139.6	210.1	140.1	0.0	0.0	0.0
140.1	140.1	178.6	0.0	0.0	0.0
0.0	0.0	0.0	87.1	0.0	0.0
0.0	0.0	0.0	0.0	87.1	0.0
0.0	0.0	0.0	0.0	0.0	73.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.067	6.748	6.748	3.748	90.0	90.0	90.0
DFT	17.187	6.739	6.739	3.785	90.0	90.0	90.0

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

1	2	3	4	5	6
147.6	125.0	71.0	0.0	0.0	0.0
125.0	147.6	71.0	0.0	0.0	0.0
71.0	71.0	185.4	0.0	0.0	0.0
0.0	0.0	0.0	58.5	0.0	0.0
0.0	0.0	0.0	0.0	58.5	0.0
0.0	0.0	0.0	0.0	0.0	63.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.806	6.623	6.648	7.302	90.0	90.0	135.42
DFT	17.905	5.696	5.696	7.646	90.0	90.0	120.0

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

1	2	3	4	5	6
55.5	48.2	45.1	0.0	0.0	2.5
48.2	128.2	30.6	0.0	0.0	33.2
45.1	30.6	72.8	0.0	0.0	-5.9
0.0	0.0	0.0	37.9	10.0	0.0
0.0	0.0	0.0	10.0	16.9	0.0
2.5	33.2	-5.9	0.0	0.0	21.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.823	4.812	4.812	7.1	90.0	90.0	120.0
DFT	16.05	4.868	4.868	7.038	90.0	90.0	120.0

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

1	2	3	4	5	6
310.7	136.7	139.1	0.0	0.0	0.0
136.7	310.7	139.1	0.0	0.0	0.0
139.1	139.1	343.2	0.0	0.0	0.0
0.0	0.0	0.0	58.2	0.0	0.0
0.0	0.0	0.0	0.0	58.2	0.0
0.0	0.0	0.0	0.0	0.0	87.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.717	6.443	6.443	6.443	90.0	90.0	90.0
DFT	16.732	6.445	6.445	6.445	90.0	90.0	90.0

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

1	2	3	4	5	6
28.2	174.0	174.0	0.0	0.0	0.0
174.0	28.2	174.0	0.0	0.0	0.0
174.0	174.0	28.2	0.0	0.0	0.0
0.0	0.0	0.0	31.1	0.0	0.0
0.0	0.0	0.0	0.0	31.1	0.0
0.0	0.0	0.0	0.0	0.0	31.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.897	5.639	5.639	9.236	90.0	90.0	120.0
DFT	15.984	5.663	5.663	9.208	90.0	90.0	120.0

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

1	2	3	4	5	6
214.0	151.1	114.0	0.0	0.0	0.0
151.1	214.0	114.0	0.0	0.0	0.0
114.0	114.0	252.6	0.0	0.0	0.0
0.0	0.0	0.0	35.0	0.0	0.0
0.0	0.0	0.0	0.0	35.0	0.0
0.0	0.0	0.0	0.0	0.0	31.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.0	4.005	4.005	15.963	90.0	90.0	90.0
DFT	16.041	3.891	3.891	16.955	90.0	90.0	90.0

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

1	2	3	4	5	6
173.1	138.9	147.3	0.0	0.0	0.0
138.9	173.1	147.3	0.0	0.0	0.0
147.3	147.3	180.0	0.0	0.0	0.0
0.0	0.0	0.0	73.0	0.0	0.0
0.0	0.0	0.0	0.0	73.0	0.0
0.0	0.0	0.0	0.0	0.0	63.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.909	2.88	2.88	3.835	90.0	90.0	90.0
DFT	15.896	2.88	2.88	3.834	90.0	90.0	90.0

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

1	2	3	4	5	6
154.8	53.2	59.8	0.0	0.0	0.0
53.2	154.8	59.8	0.0	0.0	0.0
59.8	59.8	186.8	0.0	0.0	0.0
0.0	0.0	0.0	52.8	0.0	0.0
0.0	0.0	0.0	0.0	52.8	0.0
0.0	0.0	0.0	0.0	0.0	-25.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.017	6.352	6.352	6.352	90.0	90.0	90.0
DFT	15.894	6.336	6.336	6.336	90.0	90.0	90.0

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

1	2	3	4	5	6
108.1	164.1	164.1	0.0	0.0	0.0
164.1	108.1	164.1	0.0	0.0	0.0
164.1	164.1	108.1	0.0	0.0	0.0
0.0	0.0	0.0	60.0	0.0	0.0
0.0	0.0	0.0	0.0	60.0	0.0
0.0	0.0	0.0	0.0	0.0	60.0