gtinv-269 (Ca-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	Ca
0.3333	-0.1807	icsd-58607-01-[Au2Ti]
0.3333	-0.1807	icsd-58471-10-[CuZr2]
0.3333	-0.1807	icsd-652553-01-[AlCr2-MoSi2]
0.4	-0.2133	icsd-639227-01-[Si2U3]
0.5	-0.2486	icsd-42428-01-[Fe3Pt]
0.5	-0.2486	icsd-102712-01-[CoU]
0.5	-0.2486	icsd-108707-01-[HgMn]
0.5	-0.2486	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2486	icsd-59508-01-[AuCu]
0.5	-0.2486	icsd-106325-01-[BiIn]
0.5	-0.2486	icsd-650527-01-[CsCl]
0.5	-0.2486	icsd-168897-01-[LaI]
0.5	-0.2486	icsd-618702-01-[ScTe]
0.5	-0.2486	icsd-611618-01-[TiAs]
0.5	-0.2486	icsd-659806-01-[GeTe(subcell)]
0.5	-0.2486	icsd-52294-01-[GeTe(supercell)]
0.5	-0.2486	icsd-626692-01-[Nickeline-NiAs]
0.5	-0.2486	icsd-639037-01-[HgIn]
0.6	-0.275	icsd-659829-01-[Al2Li3]
0.6667	-0.2874	icsd-625334-01-[Laves(2H)-MgZn2]
0.75	-0.242	icsd-260285-01-[UCl3]
0.75	-0.242	icsd-104506-01-[Ni3Sn]
0.9231	-0.0939	icsd-58745-01-[Fe6Ge6Mg]
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-107998-01-[MoNi4]	-1.84346	-1.84363
icsd-97006-01-[InMg2]	-1.83865	-1.83929
icsd-648748-01-[Pd4Se]	-1.82655	-1.82626
icsd-58607-01-[Au2Ti]	-1.82313	-1.8228
icsd-58471-10-[CuZr2]	-1.82313	-1.82281
icsd-652553-01-[AlCr2-MoSi2]	-1.82313	-1.8228
icsd-30446-10-[Fe2B]	-1.81494	-1.81518
icsd-105726-10-[Pd5Ti3]	-1.80767	-1.80705
icsd-42773-01-[IrGe4]	-1.80469	-1.80417
icsd-611176-10-[Fe2P]	-1.8024	-1.80077
icsd-639227-01-[Si2U3]	-1.80037	-1.80232
icsd-629380-01-[Al3Os2]	-1.7985	-1.79819
icsd-635208-01-[CoGa3]	-1.79433	-1.78892
icsd-167735-01-[Ru2B3]	-1.77621	-1.77585
icsd-650527-01-[CsCl]	-1.75491	-1.75455
icsd-108707-01-[HgMn]	-1.75491	-1.75454
icsd-633467-01-[FeSe(tP2)]	-1.75491	-1.75454
icsd-59508-01-[AuCu]	-1.7549	-1.75454
icsd-102712-01-[CoU]	-1.75487	-1.7546
icsd-106325-01-[BiIn]	-1.75487	-1.75468
icsd-42428-01-[Fe3Pt]	-1.75481	-1.7547
icsd-103995-10-[Ga3Ti2]	-1.7498	-1.74989
icsd-618295-01-[MoC1-x]	-1.74913	-1.7492
icsd-105948-10-[InNi2]	-1.74622	-1.74652
icsd-161133-01-[Fe2Si(HT)]	-1.74622	-1.74652
icsd-610464-01-[PbClF/Cu2Sb]	-1.7446	-1.74451
icsd-409859-01-[La2Sb]	-1.74394	-1.74422
icsd-185626-01-[Al3Ni2]	-1.73864	-1.73739
icsd-639879-01-[In5In4]	-1.7328	-1.73254
icsd-629406-01-[Cu4Ti3]	-1.72272	-1.72321
icsd-105521-01-[Al5W]	-1.72016	-1.71997
icsd-150584-01-[Fe13Ge3]	-1.71788	-1.72065
icsd-104506-10-[Ni3Sn]	-1.71682	-1.71661
icsd-260285-10-[UCl3]	-1.71682	-1.71662
icsd-5258-10-[FeSi2]	-1.71646	-1.71623
icsd-262070-01-[AlLi(hP8)]	-1.71328	-1.71315
icsd-59586-10-[Pd5Th3]	-1.71178	-1.71205
icsd-69199-10-[U3Si]	-1.70994	-1.70989
icsd-609153-10-[AlPt3]	-1.70993	-1.70987
icsd-648572-10-[CuInPt2]	-1.70993	-1.70992
icsd-181127-01-[Auricupride-AuCu3]	-1.70993	-1.70991
icsd-99787-01-[Fe3Pt]	-1.70993	-1.7099
icsd-649037-10-[Ni3Ti]	-1.70955	-1.70978
icsd-239-01-[Cu3Se2]	-1.70566	-1.70573
icsd-106786-01-[Hg2Pt]	-1.70268	-1.70212
icsd-155842-01-[Co5Fe11]	-1.70242	-1.70191
icsd-643301-10-[Au3Cd]	-1.70036	-1.70152
icsd-416747-10-[Al3Zr]	-1.70034	-1.70152
icsd-640726-01-[CuSmP2]	-1.70034	-1.70161
icsd-16606-10-[Nb3Te4]	-1.69841	-1.70509
icsd-69557-01-[CdI2(hP9)]	-1.68703	-1.68684
icsd-55492-01-[BaPt]	-1.68553	-1.68567
icsd-420250-10-[LiPd2Tl]	-1.67962	-1.67951
icsd-105191-10-[Al3Ti]	-1.67961	-1.67951
icsd-188260-01-[Heusler-AlCu2Mn]	-1.67868	-1.67877
icsd-189695-10-[CuHg2Ti]	-1.67864	-1.67876
icsd-248490-01-[Pt2Si]	-1.6749	-1.67454
icsd-638227-01-[Fluorite-CaF2]	-1.6749	-1.67464
icsd-169457-01-[ZrH2]	-1.6749	-1.67455
icsd-639879-10-[In5In4]	-1.66849	-1.6679
icsd-635642-10-[Hg5Mn2]	-1.66813	-1.66568
icsd-16504-10-[CrSi2]	-1.66397	-1.66397
icsd-625334-01-[Laves(2H)-MgZn2]	-1.65753	-1.6574
icsd-424636-01-[MnGa4]	-1.65337	-1.65357
icsd-108762-01-[Hg4Pt]	-1.65337	-1.65357
icsd-639148-01-[NiHg4]	-1.65337	-1.65357
icsd-73839-01-[Ni3S2]	-1.65252	-1.65157
icsd-246555-10-[Co2Nd]	-1.64311	-1.64275
icsd-635060-01-[Fersilicite-FeSi]	-1.63703	-1.63751
icsd-610464-10-[PbClF/Cu2Sb]	-1.63323	-1.63304
icsd-103995-01-[Ga3Ti2]	-1.63265	-1.63287
icsd-409859-10-[La2Sb]	-1.63212	-1.6321
icsd-629380-10-[Al3Os2]	-1.63106	-1.63095
icsd-59586-01-[Pd5Th3]	-1.61963	-1.61928
icsd-16606-01-[Nb3Te4]	-1.61944	-1.61908
icsd-100654-01-[BiSe]	-1.61513	-1.61521
icsd-58745-10-[Fe6Ge6Mg]	-1.61458	-1.61861
icsd-629406-10-[Cu4Ti3]	-1.60421	-1.60442
icsd-105726-01-[Pd5Ti3]	-1.60047	-1.60079
icsd-185626-10-[Al3Ni2]	-1.59928	-1.59935
icsd-105636-01-[PbU]	-1.58407	-1.58387
icsd-611457-01-[NbAs]	-1.58406	-1.58387
icsd-239-10-[Cu3Se2]	-1.58269	-1.58254
icsd-240119-01-[AlLi]	-1.57753	-1.57748
icsd-103775-01-[NaTl]	-1.57751	-1.5774
icsd-42472-01-[CoO]	-1.57209	-1.57188
icsd-181788-01-[NaCl]	-1.57208	-1.5719
icsd-639037-01-[HgIn]	-1.57136	-1.57112
icsd-659806-01-[GeTe(subcell)]	-1.57135	-1.5711
icsd-52294-01-[GeTe(supercell)]	-1.57134	-1.5711
icsd-659856-01-[LiPt]	-1.56682	-1.5661
icsd-644708-01-[WC]	-1.56682	-1.5661
icsd-659829-01-[Al2Li3]	-1.56622	-1.56635
icsd-659829-10-[Al2Li3]	-1.56595	-1.56619
icsd-618702-01-[ScTe]	-1.56054	-1.56066
icsd-611618-01-[TiAs]	-1.56047	-1.56063
icsd-58471-01-[CuZr2]	-1.55166	-1.55184
icsd-652553-10-[AlCr2-MoSi2]	-1.55166	-1.55184
icsd-58607-10-[Au2Ti]	-1.55166	-1.55184
icsd-626692-01-[Nickeline-NiAs]	-1.5497	-1.54926
icsd-168897-01-[LaI]	-1.54969	-1.54926
icsd-611176-01-[Fe2P]	-1.51276	-1.51362
icsd-104506-01-[Ni3Sn]	-1.50918	-1.50935
icsd-260285-01-[UCl3]	-1.5091	-1.5092
icsd-105948-01-[InNi2]	-1.50343	-1.50307
icsd-161133-10-[Fe2Si(HT)]	-1.50337	-1.50315
icsd-30446-01-[Fe2B]	-1.50319	-1.50297
icsd-16504-01-[CrSi2]	-1.49533	-1.49552
icsd-69557-10-[CdI2(hP9)]	-1.48493	-1.48458
icsd-155842-10-[Co5Fe11]	-1.48166	-1.48076
icsd-188260-10-[Heusler-AlCu2Mn]	-1.46176	-1.46174
icsd-105191-01-[Al3Ti]	-1.46174	-1.46165
icsd-189695-01-[CuHg2Ti]	-1.46171	-1.46167
icsd-420250-01-[LiPd2Tl]	-1.46169	-1.46158
icsd-107998-10-[MoNi4]	-1.45157	-1.45151
icsd-649037-01-[Ni3Ti]	-1.43891	-1.43806
icsd-640726-10-[CuSmP2]	-1.43116	-1.43107
icsd-643301-01-[Au3Cd]	-1.43113	-1.43116
icsd-416747-01-[Al3Zr]	-1.43113	-1.43113
icsd-639227-10-[Si2U3]	-1.42776	-1.42733
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.42613	-1.42577
icsd-73839-10-[Ni3S2]	-1.42312	-1.42338
icsd-635642-01-[Hg5Mn2]	-1.41785	-1.41832
icsd-106786-10-[Hg2Pt]	-1.41615	-1.41558
icsd-169457-10-[ZrH2]	-1.41106	-1.41107
icsd-69199-01-[U3Si]	-1.40891	-1.40865
icsd-181127-10-[Auricupride-AuCu3]	-1.4089	-1.40877
icsd-648572-01-[CuInPt2]	-1.40889	-1.40876
icsd-99787-10-[Fe3Pt]	-1.40887	-1.40874
icsd-609153-01-[AlPt3]	-1.4088	-1.40853
icsd-655706-10-[Cu2Te(HT)]	-1.37752	-1.3774
icsd-150584-10-[Fe13Ge3]	-1.37015	-1.37025
icsd-161109-01-[CoSn]	-1.35121	-1.35173
icsd-655706-01-[Cu2Te(HT)]	-1.33254	-1.33291
icsd-42773-10-[IrGe4]	-1.30784	-1.3075
icsd-5258-01-[FeSi2]	-1.2837	-1.28309
icsd-648748-10-[Pd4Se]	-1.26688	-1.26685
icsd-58745-01-[Fe6Ge6Mg]	-1.25443	-1.25645
icsd-105521-10-[Al5W]	-1.24929	-1.24948
icsd-167735-10-[Ru2B3]	-1.24165	-1.2415
icsd-625334-10-[Laves(2H)-MgZn2]	-1.21326	-1.21323
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.21084	-1.2094
icsd-246555-01-[Co2Nd]	-1.17401	-1.17387
icsd-635208-10-[CoGa3]	-1.173	-1.17254
icsd-248490-10-[Pt2Si]	-1.13639	-1.13639
icsd-638227-10-[Fluorite-CaF2]	-1.13633	-1.13608
icsd-97006-10-[InMg2]	-1.09119	-1.09117
icsd-424636-10-[MnGa4]	-0.77307	-0.77291
icsd-108762-10-[Hg4Pt]	-0.77307	-0.77291
icsd-639148-10-[NiHg4]	-0.77307	-0.77291

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.994	7.368	7.368	7.368	90.0	90.0	90.0
DFT	24.872	7.355	7.355	7.355	90.0	90.0	90.0

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

1	2	3	4	5	6
46.2	17.2	17.2	0.0	0.0	0.0
17.2	46.2	17.2	0.0	0.0	0.0
17.2	17.2	46.2	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.275	5.432	5.432	7.107	90.0	90.0	120.0
DFT	29.822	5.465	5.465	6.919	90.0	90.0	120.0

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

1	2	3	4	5	6
32.3	32.1	14.8	0.0	0.0	0.0
32.1	32.3	14.8	0.0	0.0	0.0
14.8	14.8	32.3	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	0.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.502	3.926	3.926	4.27	90.0	90.0	120.0
DFT	28.52	3.948	3.948	4.225	90.0	90.0	120.0

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

1	2	3	4	5	6
32.1	29.8	33.7	0.0	0.0	0.0
29.8	32.1	33.7	0.0	0.0	0.0
33.7	33.7	64.9	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	24.9	0.0
0.0	0.0	0.0	0.0	0.0	1.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.158	9.574	9.574	3.835	90.0	90.0	90.0
DFT	35.046	9.598	9.598	3.805	90.0	90.0	90.0

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

1	2	3	4	5	6
33.9	25.7	16.9	0.0	0.0	7.7
25.7	33.9	16.9	0.0	0.0	-7.7
16.9	16.9	38.0	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
7.7	-7.7	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.872	4.744	4.744	6.709	90.0	90.0	90.0
DFT	18.853	4.734	4.734	6.73	90.0	90.0	90.0

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

1	2	3	4	5	6
61.4	43.8	41.2	0.0	0.0	0.0
43.8	61.4	41.2	0.0	0.0	0.0
41.2	41.2	64.0	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	11.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.994	3.684	3.684	3.684	90.0	90.0	90.0
DFT	24.906	3.679	3.679	3.679	90.0	90.0	90.0

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

1	2	3	4	5	6
46.2	17.2	17.2	0.0	0.0	0.0
17.2	46.2	17.2	0.0	0.0	0.0
17.2	17.2	46.2	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.679	5.075	5.075	5.075	90.0	90.0	90.0
DFT	32.619	5.072	5.072	5.072	90.0	90.0	90.0

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

1	2	3	4	5	6
25.7	18.6	18.6	0.0	0.0	0.0
18.6	25.7	18.6	0.0	0.0	0.0
18.6	18.6	25.7	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
0.0	0.0	0.0	0.0	0.0	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.891	4.707	4.707	8.364	90.0	90.0	90.0
DFT	31.575	4.788	4.788	8.262	90.0	90.0	90.0

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

1	2	3	4	5	6
32.3	25.9	24.0	0.0	0.0	0.0
25.9	32.3	24.0	0.0	0.0	0.0
24.0	24.0	49.9	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	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.762	4.337	4.337	17.657	90.0	90.0	90.0
DFT	20.962	4.269	4.269	18.403	90.0	90.0	90.0

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

1	2	3	4	5	6
68.1	21.2	31.3	0.0	0.0	0.0
21.2	68.1	31.3	0.0	0.0	0.0
31.3	31.3	44.5	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	0.0
0.0	0.0	0.0	0.0	30.8	0.0
0.0	0.0	0.0	0.0	0.0	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.147	5.936	5.936	5.936	90.0	90.0	90.0
DFT	26.304	5.948	5.948	5.948	90.0	90.0	90.0

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

1	2	3	4	5	6
38.3	24.9	24.9	0.0	0.0	0.0
24.9	38.3	24.9	0.0	0.0	0.0
24.9	24.9	38.3	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	-9.8	0.0
0.0	0.0	0.0	0.0	0.0	-9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.809	8.146	8.146	4.341	90.0	90.0	90.0
DFT	28.862	8.06	8.06	4.443	90.0	90.0	90.0

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

1	2	3	4	5	6
51.8	23.6	32.4	0.0	0.0	0.0
23.6	51.8	32.4	0.0	0.0	0.0
32.4	32.4	40.4	0.0	0.0	0.0
0.0	0.0	0.0	21.6	0.0	0.0
0.0	0.0	0.0	0.0	21.6	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.499	7.661	7.661	5.273	90.0	90.0	120.0
DFT	32.25	7.215	7.215	5.723	90.0	90.0	120.0

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

1	2	3	4	5	6
27.6	24.8	25.1	0.0	0.0	0.0
24.8	27.6	25.1	0.0	0.0	0.0
25.1	25.1	36.7	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.055	4.245	12.597	7.824	97.27	90.0	90.0
DFT	23.442	4.51	14.518	6.445	90.0	90.0	90.0

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

1	2	3	4	5	6
66.1	28.9	18.0	13.2	0.0	0.0
28.9	42.5	30.8	7.3	0.0	0.0
18.0	30.8	41.5	-6.1	0.0	0.0
13.2	7.3	-6.1	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.8	10.4
0.0	0.0	0.0	0.0	10.4	28.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.23	4.346	4.346	7.06	90.0	90.0	90.0
DFT	22.121	4.328	4.328	7.086	90.0	90.0	90.0

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

1	2	3	4	5	6
63.5	20.8	35.2	0.0	0.0	0.0
20.8	63.5	35.2	0.0	0.0	0.0
35.2	35.2	70.9	0.0	0.0	0.0
0.0	0.0	0.0	27.5	0.0	0.0
0.0	0.0	0.0	0.0	27.5	0.0
0.0	0.0	0.0	0.0	0.0	23.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.205	7.065	5.855	4.294	90.0	90.0	114.48
DFT	20.201	6.493	6.493	4.426	90.0	90.0	120.0

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

1	2	3	4	5	6
81.9	36.8	44.8	0.0	0.0	-2.6
36.8	79.4	42.7	0.0	0.0	4.0
44.8	42.7	90.1	0.0	0.0	1.2
0.0	0.0	0.0	32.5	0.6	0.0
0.0	0.0	0.0	0.6	33.6	0.0
-2.6	4.0	1.2	0.0	0.0	21.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.224	6.268	6.268	9.51	90.0	90.0	120.0
DFT	20.203	6.233	6.233	9.607	90.0	90.0	120.0

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

1	2	3	4	5	6
66.0	38.7	43.7	0.0	0.0	0.0
38.7	66.0	43.7	0.0	0.0	0.0
43.7	43.7	90.0	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	13.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.56	8.35	8.35	4.555	90.0	90.0	120.0
DFT	30.801	8.305	8.305	4.641	90.0	90.0	120.0

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

1	2	3	4	5	6
40.4	22.7	30.6	0.0	0.0	0.0
22.7	40.4	30.6	0.0	0.0	0.0
30.6	30.6	43.1	0.0	0.0	0.0
0.0	0.0	0.0	22.4	0.0	0.0
0.0	0.0	0.0	0.0	22.4	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.484	6.213	6.213	4.789	90.0	90.0	90.0
DFT	18.503	6.237	6.237	4.757	90.0	90.0	90.0

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

1	2	3	4	5	6
91.0	48.4	34.6	0.0	0.0	0.0
48.4	91.0	34.6	0.0	0.0	0.0
34.6	34.6	95.1	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
0.0	0.0	0.0	0.0	0.1	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.245	6.824	8.019	7.171	90.0	90.0	99.55
DFT	37.974	6.958	6.958	10.868	90.0	90.0	120.0

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

1	2	3	4	5	6
37.2	23.8	17.5	0.0	0.0	-4.8
23.8	49.3	18.7	0.0	0.0	2.3
17.5	18.7	53.3	0.0	0.0	8.0
0.0	0.0	0.0	12.8	6.1	0.0
0.0	0.0	0.0	6.1	10.5	0.0
-4.8	2.3	8.0	0.0	0.0	13.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.038	5.798	5.836	8.092	94.54	88.34	133.36
DFT	22.096	5.289	5.289	8.208	90.0	90.0	120.0

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

1	2	3	4	5	6
76.2	35.8	23.3	0.9	-2.8	14.8
35.8	87.8	25.6	1.1	2.5	-0.8
23.3	25.6	76.2	9.0	-7.4	1.1
0.9	1.1	9.0	14.1	1.3	1.7
-2.8	2.5	-7.4	1.3	11.3	0.9
14.8	-0.8	1.1	1.7	0.9	24.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.872	6.709	6.709	6.709	90.0	90.0	90.0
DFT	18.838	6.705	6.705	6.705	90.0	90.0	90.0

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

1	2	3	4	5	6
64.0	41.2	41.2	0.0	0.0	0.0
41.2	64.0	41.2	0.0	0.0	0.0
41.2	41.2	64.0	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.499	5.812	4.201	5.666	90.0	90.0	111.19
DFT	21.573	4.997	4.997	5.986	90.0	90.0	120.0

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

1	2	3	4	5	6
79.7	31.8	17.7	0.0	0.0	-5.1
31.8	80.6	38.4	0.0	0.0	4.7
17.7	38.4	58.9	0.0	0.0	-9.4
0.0	0.0	0.0	29.2	-5.0	0.0
0.0	0.0	0.0	-5.0	18.2	0.0
-5.1	4.7	-9.4	0.0	0.0	25.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.362	4.335	4.335	4.335	90.0	90.0	90.0
DFT	20.287	4.329	4.329	4.329	90.0	90.0	90.0

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

1	2	3	4	5	6
67.3	34.7	34.7	0.0	0.0	0.0
34.7	67.3	34.7	0.0	0.0	0.0
34.7	34.7	67.3	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.994	3.684	5.21	7.368	90.0	90.0	135.0
DFT	28.716	3.888	3.888	8.775	90.0	90.0	120.0

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

1	2	3	4	5	6
46.2	17.2	17.2	0.0	0.0	0.0
17.2	46.2	17.2	0.0	0.0	0.0
17.2	17.2	46.2	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.041	5.043	5.043	10.395	90.0	90.0	90.0
DFT	32.948	5.009	5.009	10.505	90.0	90.0	90.0

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

1	2	3	4	5	6
-1.7	38.2	14.2	0.0	0.0	0.0
38.2	-1.7	14.2	0.0	0.0	0.0
14.2	14.2	25.1	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	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.226	8.338	8.338	3.773	90.0	90.0	90.0
DFT	26.602	8.341	8.341	3.824	90.0	90.0	90.0

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

1	2	3	4	5	6
15.5	53.9	23.7	0.0	0.0	0.0
53.9	10.4	19.6	0.0	0.0	0.0
23.7	19.6	40.4	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	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.2	5.614	5.614	8.882	90.0	90.0	120.0
DFT	20.169	5.602	5.602	8.904	90.0	90.0	120.0

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

1	2	3	4	5	6
89.6	28.2	30.3	0.0	0.0	0.0
28.2	89.6	30.3	0.0	0.0	0.0
30.3	30.3	100.5	0.0	0.0	0.0
0.0	0.0	0.0	28.8	0.0	0.0
0.0	0.0	0.0	0.0	28.8	0.0
0.0	0.0	0.0	0.0	0.0	30.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.247	5.982	5.982	8.784	90.0	90.0	120.0
DFT	30.247	5.973	5.973	8.81	90.0	90.0	120.0

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

1	2	3	4	5	6
31.7	23.6	12.5	0.0	0.0	0.0
23.6	31.7	12.5	0.0	0.0	0.0
12.5	12.5	55.9	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.451	7.109	7.109	7.109	90.0	90.0	90.0
DFT	22.344	7.097	7.097	7.097	90.0	90.0	90.0

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

1	2	3	4	5	6
47.1	25.9	25.9	0.0	0.0	0.0
25.9	47.1	25.9	0.0	0.0	0.0
25.9	25.9	47.1	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
0.0	0.0	0.0	0.0	0.0	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.642	7.187	7.187	11.674	90.0	90.0	120.0
DFT	32.446	7.186	7.186	11.61	90.0	90.0	120.0

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

1	2	3	4	5	6
27.6	16.0	8.2	0.0	0.0	0.0
16.0	27.6	8.2	0.0	0.0	0.0
8.2	8.2	43.8	0.0	0.0	0.0
0.0	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	0.0
0.0	0.0	0.0	0.0	0.0	5.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.704	5.11	5.11	20.039	90.0	90.0	90.0
DFT	32.633	5.059	5.059	20.402	90.0	90.0	90.0

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

1	2	3	4	5	6
22.0	20.1	18.5	0.0	0.0	0.0
20.1	22.0	18.5	0.0	0.0	0.0
18.5	18.5	28.1	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	16.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.994	3.684	3.684	3.684	90.0	90.0	90.0
DFT	24.939	3.676	3.676	3.69	90.0	90.0	90.0

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

1	2	3	4	5	6
46.2	17.2	17.2	0.0	0.0	0.0
17.2	46.2	17.2	0.0	0.0	0.0
17.2	17.2	46.2	0.0	0.0	0.0
0.0	0.0	0.0	29.5	0.0	0.0
0.0	0.0	0.0	0.0	29.5	0.0
0.0	0.0	0.0	0.0	0.0	29.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.195	7.932	7.932	7.932	90.0	90.0	90.0
DFT	31.811	7.984	7.984	7.984	90.0	90.0	90.0

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

1	2	3	4	5	6
33.6	19.6	19.6	0.0	0.0	0.0
19.6	33.6	19.6	0.0	0.0	0.0
19.6	19.6	33.6	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	15.2	0.0
0.0	0.0	0.0	0.0	0.0	15.2