gtinv-441 (Ti-Al-2022-06-22)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	Ti
0.25	-0.2752	icsd-104506-(10)-[Ni3Sn]
0.25	-0.2752	icsd-260285-(10)-[UCl3]
0.4	-0.3927	icsd-629380-(01)-[Al3Os2]
0.6	-0.4158	icsd-103995-(01)-[Ga3Ti2]
0.75	-0.4016	icsd-640726-(10)-[CuSmP2]
0.75	-0.4016	icsd-643301-(01)-[Au3Cd]
0.75	-0.4016	icsd-416747-(01)-[Al3Zr]
1.0	0.0	Al

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]	-5.17408	-5.1746
icsd-105521-(01)-[Al5W]	-5.13357	-5.1341
icsd-260285-(10)-[UCl3]	-5.11976	-5.12082
icsd-104506-(10)-[Ni3Sn]	-5.11958	-5.1208
icsd-107998-(01)-[MoNi4]	-5.11478	-5.11407
icsd-649037-(10)-[Ni3Ti]	-5.10723	-5.10812
icsd-648572-(10)-[CuInPt2]	-5.10436	-5.10474
icsd-609153-(10)-[AlPt3]	-5.10433	-5.10474
icsd-181127-(01)-[Auricupride-AuCu3]	-5.10431	-5.10473
icsd-99787-(01)-[Fe3Pt]	-5.10425	-5.10468
icsd-69199-(10)-[U3Si]	-5.10402	-5.1048
icsd-416747-(10)-[Al3Zr]	-5.09906	-5.09924
icsd-640726-(01)-[CuSmP2]	-5.09906	-5.09923
icsd-643301-(10)-[Au3Cd]	-5.09903	-5.09926
icsd-420250-(10)-[LiPd2Tl]	-5.09521	-5.09467
icsd-105191-(10)-[Al3Ti]	-5.0952	-5.09468
icsd-150584-(01)-[Fe13Ge3]	-5.05028	-5.05143
icsd-167735-(01)-[Ru2B3]	-5.03852	-5.03808
icsd-105948-(10)-[InNi2]	-4.99081	-4.98896
icsd-161133-(01)-[Fe2Si(HT)]	-4.99081	-4.98896
icsd-189695-(10)-[CuHg2Ti]	-4.98394	-4.9838
icsd-188260-(01)-[Heusler-AlCu2Mn]	-4.98393	-4.98381
icsd-155842-(01)-[Co5Fe11]	-4.95816	-4.95847
icsd-58471-(10)-[CuZr2]	-4.95298	-4.95291
icsd-652553-(01)-[AlCr2-MoSi2]	-4.95291	-4.95293
icsd-58607-(01)-[Au2Ti]	-4.95273	-4.95293
icsd-42773-(01)-[IrGe4]	-4.91706	-4.91616
icsd-648748-(01)-[Pd4Se]	-4.91597	-4.91752
icsd-611176-(10)-[Fe2P]	-4.9089	-4.91177
icsd-103995-(10)-[Ga3Ti2]	-4.88927	-4.88917
icsd-105726-(10)-[Pd5Ti3]	-4.88589	-4.88677
icsd-16504-(10)-[CrSi2]	-4.86932	-4.86977
icsd-629380-(01)-[Al3Os2]	-4.84686	-4.84616
icsd-58745-(10)-[Fe6Ge6Mg]	-4.84304	-4.84234
icsd-16606-(10)-[Nb3Te4]	-4.83325	-4.83318
icsd-635642-(10)-[Hg5Mn2]	-4.82631	-4.82613
icsd-30446-(10)-[Fe2B]	-4.82577	-4.82657
icsd-610464-(01)-[PbClF/Cu2Sb]	-4.82217	-4.82303
icsd-409859-(01)-[La2Sb]	-4.81558	-4.81526
icsd-69557-(01)-[CdI2(hP9)]	-4.80735	-4.8071
icsd-639227-(01)-[Si2U3]	-4.80354	-4.80259
icsd-59586-(10)-[Pd5Th3]	-4.7985	-4.79854
icsd-633467-(01)-[FeSe(tP2)]	-4.7741	-4.77398
icsd-59508-(01)-[AuCu]	-4.7741	-4.77398
icsd-42428-(01)-[Fe3Pt]	-4.7741	-4.77409
icsd-108707-(01)-[HgMn]	-4.7741	-4.77398
icsd-106325-(01)-[BiIn]	-4.7741	-4.77398
icsd-611457-(01)-[NbAs]	-4.73838	-4.73789
icsd-105636-(01)-[PbU]	-4.73831	-4.7379
icsd-629406-(01)-[Cu4Ti3]	-4.72125	-4.72098
icsd-659829-(10)-[Al2Li3]	-4.70578	-4.70511
icsd-5258-(10)-[FeSi2]	-4.69096	-4.69017
icsd-102712-(01)-[CoU]	-4.65272	-4.65221
icsd-650527-(01)-[CsCl]	-4.63427	-4.63194
icsd-626692-(01)-[Nickeline-NiAs]	-4.62024	-4.6205
icsd-168897-(01)-[LaI]	-4.62014	-4.62051
icsd-644708-(01)-[WC]	-4.61947	-4.61935
icsd-659856-(01)-[LiPt]	-4.6193	-4.61938
icsd-625334-(10)-[Laves(2H)-MgZn2]	-4.60226	-4.60228
icsd-103995-(01)-[Ga3Ti2]	-4.59875	-4.59972
icsd-246555-(01)-[Co2Nd]	-4.59626	-4.59481
icsd-618702-(01)-[ScTe]	-4.59529	-4.59483
icsd-611618-(01)-[TiAs]	-4.59525	-4.59484
icsd-635208-(01)-[CoGa3]	-4.59046	-4.59069
icsd-639879-(01)-[In5In4]	-4.58191	-4.58071
icsd-52294-(01)-[GeTe(supercell)]	-4.55742	-4.55689
icsd-639037-(01)-[HgIn]	-4.55721	-4.55688
icsd-659806-(01)-[GeTe(subcell)]	-4.5572	-4.55688
icsd-100654-(01)-[BiSe]	-4.54268	-4.54242
icsd-639879-(10)-[In5In4]	-4.53977	-4.54017
icsd-618295-(01)-[MoC1-x]	-4.52155	-4.52192
icsd-185626-(01)-[Al3Ni2]	-4.51648	-4.5179
icsd-629380-(10)-[Al3Os2]	-4.49098	-4.49111
icsd-635060-(01)-[Fersilicite-FeSi]	-4.48706	-4.48925
icsd-59586-(01)-[Pd5Th3]	-4.45999	-4.45924
icsd-655706-(01)-[Cu2Te(HT)]	-4.45644	-4.4564
icsd-240119-(01)-[AlLi]	-4.43952	-4.44005
icsd-103775-(01)-[NaTl]	-4.43951	-4.44004
icsd-629406-(10)-[Cu4Ti3]	-4.43405	-4.43411
icsd-105726-(01)-[Pd5Ti3]	-4.41815	-4.41788
icsd-262070-(01)-[AlLi(hP8)]	-4.3908	-4.39045
icsd-155842-(10)-[Co5Fe11]	-4.38982	-4.38983
icsd-638227-(01)-[Fluorite-CaF2]	-4.38431	-4.38419
icsd-169457-(01)-[ZrH2]	-4.3843	-4.38415
icsd-248490-(01)-[Pt2Si]	-4.38425	-4.38417
icsd-106786-(01)-[Hg2Pt]	-4.38408	-4.38392
icsd-625334-(01)-[Laves(2H)-MgZn2]	-4.38192	-4.38172
icsd-246555-(10)-[Co2Nd]	-4.37076	-4.3707
icsd-659829-(01)-[Al2Li3]	-4.31572	-4.31559
icsd-416747-(01)-[Al3Zr]	-4.30115	-4.30106
icsd-640726-(10)-[CuSmP2]	-4.30114	-4.30106
icsd-643301-(01)-[Au3Cd]	-4.30108	-4.30105
icsd-58471-(01)-[CuZr2]	-4.3005	-4.3002
icsd-652553-(10)-[AlCr2-MoSi2]	-4.30025	-4.30019
icsd-58607-(10)-[Au2Ti]	-4.3002	-4.30018
icsd-105191-(01)-[Al3Ti]	-4.29661	-4.29543
icsd-420250-(01)-[LiPd2Tl]	-4.29654	-4.29543
icsd-409859-(10)-[La2Sb]	-4.2946	-4.29445
icsd-610464-(10)-[PbClF/Cu2Sb]	-4.28601	-4.28526
icsd-181127-(10)-[Auricupride-AuCu3]	-4.26796	-4.26817
icsd-99787-(10)-[Fe3Pt]	-4.26794	-4.26817
icsd-648572-(01)-[CuInPt2]	-4.26794	-4.26817
icsd-609153-(01)-[AlPt3]	-4.26793	-4.26815
icsd-69199-(01)-[U3Si]	-4.26793	-4.26815
icsd-5258-(01)-[FeSi2]	-4.26699	-4.26729
icsd-635642-(01)-[Hg5Mn2]	-4.25456	-4.25485
icsd-639227-(10)-[Si2U3]	-4.25377	-4.25349
icsd-185626-(10)-[Al3Ni2]	-4.25093	-4.25217
icsd-611176-(01)-[Fe2P]	-4.24871	-4.25002
icsd-649037-(01)-[Ni3Ti]	-4.23652	-4.23668
icsd-55492-(01)-[BaPt]	-4.22086	-4.22068
icsd-104506-(01)-[Ni3Sn]	-4.21713	-4.21716
icsd-260285-(01)-[UCl3]	-4.21707	-4.21714
icsd-161109-(01)-[CoSn]	-4.20649	-4.20658
icsd-161133-(10)-[Fe2Si(HT)]	-4.20044	-4.1999
icsd-105948-(01)-[InNi2]	-4.20042	-4.1999
icsd-69557-(10)-[CdI2(hP9)]	-4.19615	-4.19616
icsd-16504-(01)-[CrSi2]	-4.18813	-4.18833
icsd-639148-(01)-[NiHg4]	-4.16474	-4.16471
icsd-108762-(01)-[Hg4Pt]	-4.16474	-4.16471
icsd-424636-(01)-[MnGa4]	-4.16474	-4.16471
icsd-239-(10)-[Cu3Se2]	-4.13081	-4.1305
icsd-181788-(01)-[NaCl]	-4.12756	-4.12758
icsd-42472-(01)-[CoO]	-4.12754	-4.12757
icsd-106786-(10)-[Hg2Pt]	-4.09779	-4.09788
icsd-73839-(01)-[Ni3S2]	-4.09713	-4.09705
icsd-16606-(01)-[Nb3Te4]	-4.09544	-4.09527
icsd-239-(01)-[Cu3Se2]	-4.03741	-4.03956
icsd-30446-(01)-[Fe2B]	-4.02352	-4.02374
icsd-107998-(10)-[MoNi4]	-4.02033	-4.01999
icsd-189711-(10)-[Heusler(alloy)-AlLiSi]	-3.98181	-3.98274
icsd-42773-(10)-[IrGe4]	-3.95692	-3.95646
icsd-105521-(10)-[Al5W]	-3.92131	-3.92126
icsd-189711-(01)-[Heusler(alloy)-AlLiSi]	-3.90483	-3.90548
icsd-189695-(01)-[CuHg2Ti]	-3.86343	-3.86326
icsd-188260-(10)-[Heusler-AlCu2Mn]	-3.86341	-3.86328
icsd-169457-(10)-[ZrH2]	-3.8121	-3.81185
icsd-638227-(10)-[Fluorite-CaF2]	-3.81209	-3.81186
icsd-248490-(10)-[Pt2Si]	-3.81208	-3.8119
icsd-635208-(10)-[CoGa3]	-3.80094	-3.80066
icsd-150584-(10)-[Fe13Ge3]	-3.77057	-3.77064
icsd-73839-(10)-[Ni3S2]	-3.74389	-3.74375
icsd-167735-(10)-[Ru2B3]	-3.69608	-3.69635
icsd-648748-(10)-[Pd4Se]	-3.68	-3.67857
icsd-97006-(10)-[InMg2]	-3.65441	-3.65484
icsd-655706-(10)-[Cu2Te(HT)]	-3.54672	-3.54656
icsd-639148-(10)-[NiHg4]	-3.52621	-3.52623
icsd-108762-(10)-[Hg4Pt]	-3.52621	-3.52623
icsd-424636-(10)-[MnGa4]	-3.52613	-3.52621
icsd-58745-(01)-[Fe6Ge6Mg]	-3.47521	-3.47591

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.272	6.385	6.385	6.385	90.0	90.0	90.0
DFT	16.22	6.379	6.379	6.379	90.0	90.0	90.0

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

1	2	3	4	5	6
37.3	143.1	143.1	0.0	0.0	0.0
143.1	28.8	124.8	0.0	0.0	0.0
143.1	124.8	28.8	0.0	0.0	0.0
0.0	0.0	0.0	59.5	0.0	0.0
0.0	0.0	0.0	0.0	59.5	0.0
0.0	0.0	0.0	0.0	0.0	59.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.42	4.557	4.557	5.479	90.0	90.0	120.0
DFT	16.465	4.556	4.556	5.496	90.0	90.0	120.0

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

1	2	3	4	5	6
332.3	158.6	90.4	0.0	0.0	0.0
158.6	332.3	90.4	0.0	0.0	0.0
90.4	90.4	266.1	0.0	0.0	0.0
0.0	0.0	0.0	64.4	0.0	0.0
0.0	0.0	0.0	0.0	64.4	0.0
0.0	0.0	0.0	0.0	0.0	86.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.306	2.976	2.976	4.513	90.0	90.0	120.0
DFT	16.585	2.871	2.871	4.647	90.0	90.0	120.0

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

1	2	3	4	5	6
70.3	48.9	65.9	0.0	0.0	0.0
48.9	70.3	65.9	0.0	0.0	0.0
65.9	65.9	183.2	0.0	0.0	0.0
0.0	0.0	0.0	74.8	0.0	0.0
0.0	0.0	0.0	0.0	74.8	0.0
0.0	0.0	0.0	0.0	0.0	10.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.591	6.452	6.452	3.985	90.0	90.0	90.0
DFT	16.723	6.518	6.518	3.936	90.0	90.0	90.0

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

1	2	3	4	5	6
209.1	98.0	107.1	0.0	0.0	-19.0
98.0	209.1	107.1	0.0	0.0	19.0
107.1	107.1	181.0	0.0	0.0	0.0
0.0	0.0	0.0	93.0	0.0	0.0
0.0	0.0	0.0	0.0	93.0	0.0
-19.0	19.0	0.0	0.0	0.0	72.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.991	3.837	3.837	8.691	90.0	90.0	90.0
DFT	15.878	3.841	3.841	8.608	90.0	90.0	90.0

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

1	2	3	4	5	6
245.0	106.0	53.0	0.0	0.0	0.0
106.0	245.0	53.0	0.0	0.0	0.0
53.0	53.0	273.3	0.0	0.0	0.0
0.0	0.0	0.0	78.5	0.0	0.0
0.0	0.0	0.0	0.0	78.5	0.0
0.0	0.0	0.0	0.0	0.0	143.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.098	3.181	3.181	3.181	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
8.2	150.4	150.4	0.0	0.0	0.0
150.4	8.2	150.4	0.0	0.0	0.0
150.4	150.4	8.2	0.0	0.0	0.0
0.0	0.0	0.0	85.0	0.0	0.0
0.0	0.0	0.0	0.0	85.0	0.0
0.0	0.0	0.0	0.0	0.0	85.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.492	4.041	4.041	4.041	90.0	90.0	90.0
DFT	16.429	4.035	4.035	4.035	90.0	90.0	90.0

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

1	2	3	4	5	6
210.5	121.9	121.9	0.0	0.0	0.0
121.9	210.5	121.9	0.0	0.0	0.0
121.9	121.9	210.5	0.0	0.0	0.0
0.0	0.0	0.0	117.7	0.0	0.0
0.0	0.0	0.0	0.0	117.7	0.0
0.0	0.0	0.0	0.0	0.0	117.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.226	3.82	3.82	7.082	90.0	90.0	90.0
DFT	17.357	3.811	3.811	7.171	90.0	90.0	90.0

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

1	2	3	4	5	6
98.3	87.6	53.4	0.0	0.0	0.0
87.6	98.3	53.4	0.0	0.0	0.0
53.4	53.4	226.2	0.0	0.0	0.0
0.0	0.0	0.0	-0.7	0.0	0.0
0.0	0.0	0.0	0.0	-0.7	0.0
0.0	0.0	0.0	0.0	0.0	104.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.846	3.891	3.891	16.744	90.0	90.0	90.0
DFT	15.791	3.895	3.895	16.657	90.0	90.0	90.0

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

1	2	3	4	5	6
222.0	73.2	54.4	0.0	0.0	0.0
73.2	222.0	54.4	0.0	0.0	0.0
54.4	54.4	191.9	0.0	0.0	0.0
0.0	0.0	0.0	81.1	0.0	0.0
0.0	0.0	0.0	0.0	81.1	0.0
0.0	0.0	0.0	0.0	0.0	109.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.778	5.12	5.12	5.12	90.0	90.0	90.0
DFT	16.909	5.133	5.133	5.133	90.0	90.0	90.0

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

1	2	3	4	5	6
-172.7	210.8	210.8	0.0	0.0	0.0
210.8	-172.7	210.8	0.0	0.0	0.0
210.8	210.8	-172.7	0.0	0.0	0.0
0.0	0.0	0.0	-45576.5	0.0	0.0
0.0	0.0	0.0	0.0	-45579.5	0.0
0.0	0.0	0.0	0.0	0.0	-45576.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.789	7.245	7.245	3.199	90.0	90.0	90.0
DFT	16.819	7.252	7.252	3.198	90.0	90.0	90.0

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

1	2	3	4	5	6
250.8	101.5	104.3	0.0	0.0	0.0
101.5	250.8	104.3	0.0	0.0	0.0
104.3	104.3	157.9	0.0	0.0	0.0
0.0	0.0	0.0	107.7	0.0	0.0
0.0	0.0	0.0	0.0	107.7	0.0
0.0	0.0	0.0	0.0	0.0	107.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.567	5.745	5.745	4.637	90.0	90.0	120.0
DFT	16.49	5.726	5.726	4.646	90.0	90.0	120.0

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

1	2	3	4	5	6
222.6	107.0	95.6	0.0	0.0	0.0
107.0	222.6	95.6	0.0	0.0	0.0
95.6	95.6	279.6	0.0	0.0	0.0
0.0	0.0	0.0	71.6	0.0	0.0
0.0	0.0	0.0	0.0	71.6	0.0
0.0	0.0	0.0	0.0	0.0	57.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.642	2.896	13.657	7.574	90.0	90.0	90.0
DFT	16.496	2.926	13.55	7.49	90.0	90.0	90.0

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

1	2	3	4	5	6
183.7	60.3	65.7	0.0	0.0	0.0
60.3	144.1	67.6	0.0	0.0	0.0
65.7	67.6	147.0	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	42.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.514	3.808	3.808	6.833	90.0	90.0	90.0
DFT	16.596	3.819	3.819	6.828	90.0	90.0	90.0

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

1	2	3	4	5	6
208.0	123.6	65.5	0.0	0.0	0.0
123.6	208.0	65.5	0.0	0.0	0.0
65.5	65.5	252.8	0.0	0.0	0.0
0.0	0.0	0.0	32.1	0.0	0.0
0.0	0.0	0.0	0.0	32.1	0.0
0.0	0.0	0.0	0.0	0.0	114.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.845	5.562	5.562	4.732	90.0	90.0	120.0
DFT	15.834	5.563	5.563	4.726	90.0	90.0	120.0

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

1	2	3	4	5	6
191.1	37.3	37.1	0.0	0.0	0.0
37.3	191.1	37.1	0.0	0.0	0.0
37.1	37.1	208.4	0.0	0.0	0.0
0.0	0.0	0.0	61.5	0.0	0.0
0.0	0.0	0.0	0.0	61.5	0.0
0.0	0.0	0.0	0.0	0.0	76.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.769	5.606	5.606	9.269	90.0	90.0	120.0
DFT	15.784	5.623	5.623	9.222	90.0	90.0	120.0

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

1	2	3	4	5	6
168.9	39.3	50.8	0.0	0.0	0.0
39.3	168.9	50.8	0.0	0.0	0.0
50.8	50.8	227.7	0.0	0.0	0.0
0.0	0.0	0.0	61.8	0.0	0.0
0.0	0.0	0.0	0.0	61.8	0.0
0.0	0.0	0.0	0.0	0.0	64.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.803	7.696	7.696	2.948	90.0	90.0	120.0
DFT	16.866	7.549	7.549	3.075	90.0	90.0	120.0

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

1	2	3	4	5	6
210.9	112.9	98.5	0.0	0.0	0.0
112.9	210.9	98.5	0.0	0.0	0.0
98.5	98.5	154.1	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	49.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.177	6.506	6.506	3.822	90.0	90.0	90.0
DFT	16.185	6.496	6.496	3.836	90.0	90.0	90.0

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

1	2	3	4	5	6
178.1	73.4	68.8	0.0	0.0	1.0
73.4	178.1	68.8	0.0	0.0	-1.0
68.8	68.8	137.6	0.0	0.0	0.0
0.0	0.0	0.0	72.2	0.0	0.0
0.0	0.0	0.0	0.0	72.2	0.0
1.0	-1.0	0.0	0.0	0.0	47.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.836	4.989	4.989	9.373	90.0	90.0	120.0
DFT	17.056	5.147	5.147	8.92	90.0	90.0	120.0

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

1	2	3	4	5	6
211.1	123.9	84.4	0.0	0.0	0.0
123.9	211.1	84.4	0.0	0.0	0.0
84.4	84.4	277.0	0.0	0.0	0.0
0.0	0.0	0.0	68.2	0.0	0.0
0.0	0.0	0.0	0.0	68.2	0.0
0.0	0.0	0.0	0.0	0.0	43.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.69	5.138	5.138	7.048	90.0	90.0	126.16
DFT	16.87	5.004	5.004	7.001	90.0	90.0	120.0

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

1	2	3	4	5	6
95.8	-54102.7	-54135.5	0.0	0.0	54159.9
-54102.7	14840.1	-117717.2	-40119.7	-20367.3	34725.0
-54135.5	-117717.2	-250078.7	-40119.3	-20370.5	167194.6
0.0	-40119.7	-40119.3	160441.5	120966.0	40111.9
0.0	-20367.3	-20370.5	120966.0	81451.4	20364.5
54159.9	34725.0	167194.6	40111.9	20364.5	-84127.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.294	6.388	6.388	6.388	90.0	90.0	90.0
DFT	16.325	6.392	6.392	6.392	90.0	90.0	90.0

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

1	2	3	4	5	6
-7.0	136.6	136.6	0.0	0.0	0.0
136.6	-7.0	136.6	0.0	0.0	0.0
136.6	136.6	-7.0	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	37.0	0.0
0.0	0.0	0.0	0.0	0.0	37.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.81	5.02	4.034	5.44	90.0	90.0	113.69
DFT	16.05	4.543	4.543	5.389	90.0	90.0	120.0

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

1	2	3	4	5	6
196.9	90.2	25.6	0.0	0.0	-39.9
90.2	236.0	47.3	0.0	0.0	18.6
25.6	47.3	219.7	0.0	0.0	-11.8
0.0	0.0	0.0	60.8	-41.2	0.0
0.0	0.0	0.0	-41.2	-15.1	0.0
-39.9	18.6	-11.8	0.0	0.0	58.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.764	3.98	3.98	3.98	90.0	90.0	90.0
DFT	15.748	3.979	3.979	3.979	90.0	90.0	90.0

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

1	2	3	4	5	6
133.4	39.3	39.3	0.0	0.0	0.0
39.3	133.4	39.3	0.0	0.0	0.0
39.3	39.3	133.4	0.0	0.0	0.0
0.0	0.0	0.0	71.0	0.0	0.0
0.0	0.0	0.0	0.0	71.0	0.0
0.0	0.0	0.0	0.0	0.0	71.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.615	2.889	2.889	9.194	90.0	90.0	120.0
DFT	16.632	2.88	2.88	9.263	90.0	90.0	120.0

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

1	2	3	4	5	6
87.3	77.9	64.6	0.0	0.0	0.0
77.9	87.3	64.6	0.0	0.0	0.0
64.6	64.6	210.2	0.0	0.0	0.0
0.0	0.0	0.0	61.8	0.0	0.0
0.0	0.0	0.0	0.0	61.8	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.468	3.961	3.961	8.398	90.0	90.0	90.0
DFT	16.55	3.96	3.96	8.444	90.0	90.0	90.0

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

1	2	3	4	5	6
211.5	124.1	82.0	0.0	0.0	0.0
124.1	211.5	82.0	0.0	0.0	0.0
82.0	82.0	152.6	0.0	0.0	0.0
0.0	0.0	0.0	92.9	0.0	0.0
0.0	0.0	0.0	0.0	92.9	0.0
0.0	0.0	0.0	0.0	0.0	109.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.397	6.628	6.628	3.96	90.0	90.0	90.0
DFT	17.629	6.733	6.733	3.889	90.0	90.0	90.0

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

1	2	3	4	5	6
118.4	57.8	54.5	0.0	0.0	0.0
57.8	118.4	54.5	0.0	0.0	0.0
54.5	54.5	133.2	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	45.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.986	5.135	5.135	8.399	90.0	90.0	120.0
DFT	15.983	5.133	5.133	8.407	90.0	90.0	120.0

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

1	2	3	4	5	6
252.8	49.6	53.0	0.0	0.0	0.0
49.6	252.8	53.0	0.0	0.0	0.0
53.0	53.0	244.5	0.0	0.0	0.0
0.0	0.0	0.0	76.3	0.0	0.0
0.0	0.0	0.0	0.0	76.3	0.0
0.0	0.0	0.0	0.0	0.0	101.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.595	4.899	4.899	7.186	90.0	90.0	120.0
DFT	16.634	4.899	4.899	7.203	90.0	90.0	120.0

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

1	2	3	4	5	6
129.9	57.8	16.8	0.0	0.0	0.0
57.8	129.9	16.8	0.0	0.0	0.0
16.8	16.8	207.6	0.0	0.0	0.0
0.0	0.0	0.0	-173.1	0.0	0.0
0.0	0.0	0.0	0.0	-173.1	0.0
0.0	0.0	0.0	0.0	0.0	36.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.143	6.368	6.368	6.368	90.0	90.0	90.0
DFT	16.159	6.371	6.371	6.371	90.0	90.0	90.0

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

1	2	3	4	5	6
78.3	139.8	139.8	0.0	0.0	0.0
139.8	78.3	139.8	0.0	0.0	0.0
139.8	139.8	78.3	0.0	0.0	0.0
0.0	0.0	0.0	51.7	0.0	0.0
0.0	0.0	0.0	0.0	51.7	0.0
0.0	0.0	0.0	0.0	0.0	51.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.558	5.73	5.73	9.318	90.0	90.0	120.0
DFT	16.476	5.713	5.713	9.326	90.0	90.0	120.0

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

1	2	3	4	5	6
220.6	95.6	59.2	0.0	0.0	0.0
95.6	220.6	59.2	0.0	0.0	0.0
59.2	59.2	239.3	0.0	0.0	0.0
0.0	0.0	0.0	69.3	0.0	0.0
0.0	0.0	0.0	0.0	69.3	0.0
0.0	0.0	0.0	0.0	0.0	62.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.498	4.002	4.002	16.483	90.0	90.0	90.0
DFT	16.488	4.002	4.002	16.472	90.0	90.0	90.0

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

1	2	3	4	5	6
207.3	127.1	110.7	0.0	0.0	0.0
127.1	207.3	110.7	0.0	0.0	0.0
110.7	110.7	175.0	0.0	0.0	0.0
0.0	0.0	0.0	104.0	0.0	0.0
0.0	0.0	0.0	0.0	104.0	0.0
0.0	0.0	0.0	0.0	0.0	107.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.133	2.812	2.812	4.081	90.0	90.0	90.0
DFT	16.136	2.813	2.813	4.079	90.0	90.0	90.0

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

1	2	3	4	5	6
205.0	67.7	98.8	0.0	0.0	0.0
67.7	205.0	98.8	0.0	0.0	0.0
98.8	98.8	118.7	0.0	0.0	0.0
0.0	0.0	0.0	119.7	0.0	0.0
0.0	0.0	0.0	0.0	119.7	0.0
0.0	0.0	0.0	0.0	0.0	31.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.556	6.422	6.422	6.422	90.0	90.0	90.0
DFT	16.536	6.42	6.42	6.42	90.0	90.0	90.0

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

1	2	3	4	5	6
131.6	124.6	124.6	0.0	0.0	0.0
124.6	131.6	124.6	0.0	0.0	0.0
124.6	124.6	131.6	0.0	0.0	0.0
0.0	0.0	0.0	49.8	0.0	0.0
0.0	0.0	0.0	0.0	49.8	0.0
0.0	0.0	0.0	0.0	0.0	49.8