gtinv-257 (Na-Si-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	Na
0.6	-0.0194	icsd-239-10-[Cu3Se2]
1.0	0.0	Si

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-58745-01-[Fe6Ge6Mg]	-3.79576	-3.79286
icsd-97006-10-[InMg2]	-3.68191	-3.68228
icsd-167735-10-[Ru2B3]	-3.67513	-3.67515
icsd-107998-10-[MoNi4]	-3.55386	-3.55655
icsd-42773-10-[IrGe4]	-3.52589	-3.53107
icsd-150584-10-[Fe13Ge3]	-3.4732	-3.47404
icsd-648748-10-[Pd4Se]	-3.46354	-3.46322
icsd-105521-10-[Al5W]	-3.46026	-3.46088
icsd-104506-01-[Ni3Sn]	-3.41321	-3.41261
icsd-260285-01-[UCl3]	-3.41306	-3.41244
icsd-649037-01-[Ni3Ti]	-3.33874	-3.3431
icsd-610464-10-[PbClF/Cu2Sb]	-3.30641	-3.30745
icsd-625334-01-[Laves(2H)-MgZn2]	-3.26982	-3.26856
icsd-246555-10-[Co2Nd]	-3.26979	-3.26937
icsd-181127-10-[Auricupride-AuCu3]	-3.25311	-3.25204
icsd-99787-10-[Fe3Pt]	-3.25311	-3.25204
icsd-648572-01-[CuInPt2]	-3.25311	-3.25204
icsd-609153-01-[AlPt3]	-3.25311	-3.25292
icsd-69199-01-[U3Si]	-3.25308	-3.25298
icsd-611176-01-[Fe2P]	-3.24578	-3.26172
icsd-640726-10-[CuSmP2]	-3.23896	-3.24123
icsd-416747-01-[Al3Zr]	-3.23896	-3.24123
icsd-643301-01-[Au3Cd]	-3.23895	-3.24123
icsd-655706-10-[Cu2Te(HT)]	-3.23852	-3.23841
icsd-105191-01-[Al3Ti]	-3.23138	-3.23178
icsd-420250-01-[LiPd2Tl]	-3.23138	-3.23178
icsd-239-10-[Cu3Se2]	-3.18294	-3.18114
icsd-409859-10-[La2Sb]	-3.16758	-3.16741
icsd-635642-01-[Hg5Mn2]	-3.16662	-3.16724
icsd-58607-10-[Au2Ti]	-3.16249	-3.16256
icsd-652553-10-[AlCr2-MoSi2]	-3.16249	-3.16256
icsd-58471-01-[CuZr2]	-3.16247	-3.16255
icsd-169457-10-[ZrH2]	-3.16135	-3.16162
icsd-189695-01-[CuHg2Ti]	-3.13292	-3.13495
icsd-188260-10-[Heusler-AlCu2Mn]	-3.13292	-3.13495
icsd-59586-01-[Pd5Th3]	-3.12632	-3.12498
icsd-155842-10-[Co5Fe11]	-3.12168	-3.11913
icsd-5258-01-[FeSi2]	-3.11991	-3.11842
icsd-16504-01-[CrSi2]	-3.013	-3.01243
icsd-69557-10-[CdI2(hP9)]	-3.00539	-3.0065
icsd-105726-01-[Pd5Ti3]	-2.99995	-3.00004
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.97221	-2.97109
icsd-629380-10-[Al3Os2]	-2.90832	-2.90868
icsd-629406-10-[Cu4Ti3]	-2.87483	-2.8737
icsd-103995-01-[Ga3Ti2]	-2.86559	-2.86558
icsd-635208-10-[CoGa3]	-2.84426	-2.84584
icsd-73839-10-[Ni3S2]	-2.83039	-2.83364
icsd-639148-10-[NiHg4]	-2.82869	-2.82885
icsd-108762-10-[Hg4Pt]	-2.82869	-2.82885
icsd-424636-10-[MnGa4]	-2.82868	-2.82885
icsd-30446-01-[Fe2B]	-2.81408	-2.81451
icsd-105948-01-[InNi2]	-2.7995	-2.79978
icsd-161133-10-[Fe2Si(HT)]	-2.7995	-2.79978
icsd-659829-01-[Al2Li3]	-2.78781	-2.79294
icsd-16606-01-[Nb3Te4]	-2.73752	-2.73426
icsd-639879-10-[In5In4]	-2.68482	-2.68534
icsd-639227-10-[Si2U3]	-2.66248	-2.66201
icsd-102712-01-[CoU]	-2.65492	-2.65497
icsd-55492-01-[BaPt]	-2.62531	-2.62755
icsd-262070-01-[AlLi(hP8)]	-2.62098	-2.62192
icsd-639879-01-[In5In4]	-2.61439	-2.61409
icsd-59508-01-[AuCu]	-2.57536	-2.57494
icsd-108707-01-[HgMn]	-2.57536	-2.57494
icsd-633467-01-[FeSe(tP2)]	-2.57536	-2.57494
icsd-106325-01-[BiIn]	-2.57523	-2.57509
icsd-42428-01-[Fe3Pt]	-2.57512	-2.57378
icsd-618295-01-[MoC1-x]	-2.52236	-2.52205
icsd-611457-01-[NbAs]	-2.50364	-2.50407
icsd-105636-01-[PbU]	-2.50363	-2.50407
icsd-638227-10-[Fluorite-CaF2]	-2.49408	-2.49363
icsd-248490-10-[Pt2Si]	-2.49408	-2.49394
icsd-106786-10-[Hg2Pt]	-2.48668	-2.48696
icsd-103775-01-[NaTl]	-2.48595	-2.48595
icsd-240119-01-[AlLi]	-2.48595	-2.48569
icsd-16606-10-[Nb3Te4]	-2.47156	-2.47825
icsd-100654-01-[BiSe]	-2.44274	-2.44277
icsd-185626-10-[Al3Ni2]	-2.4388	-2.43874
icsd-659856-01-[LiPt]	-2.40879	-2.40927
icsd-644708-01-[WC]	-2.40879	-2.40927
icsd-626692-01-[Nickeline-NiAs]	-2.40445	-2.4022
icsd-168897-01-[LaI]	-2.40445	-2.4022
icsd-611618-01-[TiAs]	-2.40256	-2.40148
icsd-618702-01-[ScTe]	-2.40256	-2.40148
icsd-659806-01-[GeTe(subcell)]	-2.40193	-2.40076
icsd-639037-01-[HgIn]	-2.40193	-2.40076
icsd-52294-01-[GeTe(supercell)]	-2.40193	-2.40076
icsd-629406-01-[Cu4Ti3]	-2.37206	-2.37395
icsd-650527-01-[CsCl]	-2.37206	-2.37302
icsd-103995-10-[Ga3Ti2]	-2.34062	-2.34088
icsd-639227-01-[Si2U3]	-2.33494	-2.33556
icsd-635060-01-[Fersilicite-FeSi]	-2.30412	-2.30422
icsd-239-01-[Cu3Se2]	-2.28543	-2.28491
icsd-659829-10-[Al2Li3]	-2.24984	-2.25202
icsd-629380-01-[Al3Os2]	-2.23389	-2.23343
icsd-185626-01-[Al3Ni2]	-2.20895	-2.20868
icsd-59586-10-[Pd5Th3]	-2.19015	-2.1904
icsd-105726-10-[Pd5Ti3]	-2.15028	-2.1512
icsd-73839-01-[Ni3S2]	-2.13394	-2.1347
icsd-30446-10-[Fe2B]	-2.11202	-2.11298
icsd-611176-10-[Fe2P]	-2.04434	-2.04496
icsd-106786-01-[Hg2Pt]	-2.02685	-2.02587
icsd-5258-10-[FeSi2]	-2.00214	-2.0023
icsd-652553-01-[AlCr2-MoSi2]	-1.99898	-1.99852
icsd-58471-10-[CuZr2]	-1.99887	-1.99854
icsd-58607-01-[Au2Ti]	-1.99859	-1.99858
icsd-16504-10-[CrSi2]	-1.94862	-1.94922
icsd-105948-10-[InNi2]	-1.94153	-1.94188
icsd-161133-01-[Fe2Si(HT)]	-1.94153	-1.94188
icsd-655706-01-[Cu2Te(HT)]	-1.93808	-1.93808
icsd-161109-01-[CoSn]	-1.93111	-1.92995
icsd-155842-01-[Co5Fe11]	-1.91713	-1.91639
icsd-181788-01-[NaCl]	-1.91263	-1.91317
icsd-42472-01-[CoO]	-1.91263	-1.91328
icsd-635642-10-[Hg5Mn2]	-1.91027	-1.90756
icsd-69557-01-[CdI2(hP9)]	-1.89947	-1.89954
icsd-610464-01-[PbClF/Cu2Sb]	-1.89408	-1.89358
icsd-409859-01-[La2Sb]	-1.8905	-1.89183
icsd-635208-01-[CoGa3]	-1.88651	-1.87764
icsd-420250-10-[LiPd2Tl]	-1.81564	-1.81513
icsd-105191-10-[Al3Ti]	-1.81564	-1.81513
icsd-188260-01-[Heusler-AlCu2Mn]	-1.80947	-1.80896
icsd-189695-10-[CuHg2Ti]	-1.80947	-1.80896
icsd-638227-01-[Fluorite-CaF2]	-1.8038	-1.80435
icsd-248490-01-[Pt2Si]	-1.8038	-1.80434
icsd-169457-01-[ZrH2]	-1.80332	-1.80437
icsd-260285-10-[UCl3]	-1.77512	-1.77621
icsd-104506-10-[Ni3Sn]	-1.77511	-1.7762
icsd-416747-10-[Al3Zr]	-1.77215	-1.773
icsd-640726-01-[CuSmP2]	-1.77214	-1.773
icsd-643301-10-[Au3Cd]	-1.77214	-1.773
icsd-649037-10-[Ni3Ti]	-1.76512	-1.76077
icsd-625334-10-[Laves(2H)-MgZn2]	-1.74306	-1.74304
icsd-99787-01-[Fe3Pt]	-1.73658	-1.73619
icsd-609153-10-[AlPt3]	-1.73658	-1.73614
icsd-648572-10-[CuInPt2]	-1.73658	-1.73619
icsd-181127-01-[Auricupride-AuCu3]	-1.73658	-1.73619
icsd-69199-10-[U3Si]	-1.73653	-1.73607
icsd-648748-01-[Pd4Se]	-1.71725	-1.71712
icsd-246555-01-[Co2Nd]	-1.7034	-1.70379
icsd-107998-01-[MoNi4]	-1.68921	-1.68772
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.68848	-1.68891
icsd-639148-01-[NiHg4]	-1.6882	-1.68733
icsd-108762-01-[Hg4Pt]	-1.6882	-1.68733
icsd-424636-01-[MnGa4]	-1.6882	-1.68733
icsd-42773-01-[IrGe4]	-1.63822	-1.64327
icsd-150584-01-[Fe13Ge3]	-1.61866	-1.62096
icsd-167735-01-[Ru2B3]	-1.55408	-1.55453
icsd-105521-01-[Al5W]	-1.53754	-1.53746
icsd-97006-01-[InMg2]	-1.38974	-1.38977
icsd-58745-10-[Fe6Ge6Mg]	-1.15632	-1.15487

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.638	6.798	6.798	6.798	90.0	90.0	90.0
DFT	19.598	6.794	6.794	6.794	90.0	90.0	90.0

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

1	2	3	4	5	6
79.2	32.6	32.6	0.0	0.0	0.0
32.6	79.2	32.6	0.0	0.0	0.0
32.6	32.6	79.2	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.078	5.597	5.597	5.989	103.14	76.86	123.89
DFT	23.894	5.155	5.155	6.23	90.0	90.0	120.0

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

1	2	3	4	5	6
33.5	23.6	14.0	-0.2	-2.6	3.5
23.6	52.2	12.1	3.7	-3.9	10.0
14.0	12.1	53.0	1.9	-3.6	-1.6
-0.2	3.7	1.9	5.9	-2.3	0.0
-2.6	-3.9	-3.6	-2.3	8.9	-1.9
3.5	10.0	-1.6	0.0	-1.9	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.831	2.817	3.983	4.747	90.0	90.0	135.0
DFT	19.725	3.026	3.026	4.974	90.0	90.0	120.0

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

1	2	3	4	5	6
69.4	14.2	19.3	0.0	0.0	0.0
14.2	69.4	19.3	0.0	0.0	0.0
19.3	19.3	124.6	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	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	26.03	7.263	7.263	4.935	90.0	90.0	90.0
DFT	25.876	7.123	7.123	5.1	90.0	90.0	90.0

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

1	2	3	4	5	6
40.2	16.1	16.3	0.0	0.0	-8.2
16.1	40.2	16.3	0.0	0.0	8.2
16.3	16.3	26.0	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	0.0
-8.2	8.2	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.624	3.969	3.969	8.442	90.0	90.0	90.0
DFT	16.576	3.979	3.979	8.376	90.0	90.0	90.0

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

1	2	3	4	5	6
60.9	68.3	46.0	0.0	0.0	0.0
68.3	60.9	46.0	0.0	0.0	0.0
46.0	46.0	137.6	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	0.0
0.0	0.0	0.0	0.0	0.0	54.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.767	3.463	3.463	3.463	90.0	90.0	90.0
DFT	20.242	3.434	3.434	3.434	90.0	90.0	90.0

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

1	2	3	4	5	6
30.6	41.2	41.2	0.0	0.0	0.0
41.2	30.6	41.2	0.0	0.0	0.0
41.2	41.2	30.6	0.0	0.0	0.0
0.0	0.0	0.0	27.4	0.0	0.0
0.0	0.0	0.0	0.0	27.4	0.0
0.0	0.0	0.0	0.0	0.0	27.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.076	4.646	4.646	4.646	90.0	90.0	90.0
DFT	25.252	4.657	4.657	4.657	90.0	90.0	90.0

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

1	2	3	4	5	6
17.3	19.2	19.2	0.0	0.0	0.0
19.2	17.3	19.2	0.0	0.0	0.0
19.2	19.2	17.3	0.0	0.0	0.0
0.0	0.0	0.0	13.5	0.0	0.0
0.0	0.0	0.0	0.0	13.5	0.0
0.0	0.0	0.0	0.0	0.0	13.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.672	4.994	2.979	8.742	90.0	90.0	90.0
DFT	25.142	4.124	4.124	8.868	90.0	90.0	90.0

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

1	2	3	4	5	6
78.7	10.3	32.1	0.0	0.0	0.0
10.3	45.0	10.8	0.0	0.0	0.0
32.1	10.8	77.3	0.0	0.0	0.0
0.0	0.0	0.0	8882.4	0.0	0.0
0.0	0.0	0.0	0.0	22.8	0.0
0.0	0.0	0.0	0.0	0.0	9.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.153	4.413	3.997	17.924	90.0	75.75	90.0
DFT	16.508	3.988	3.988	16.604	90.0	90.0	90.0

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

1	2	3	4	5	6
81.8	55.0	56.8	0.0	0.0	0.0
55.0	142.5	71.8	0.0	0.0	0.0
56.8	71.8	144.7	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	14.6	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.628	5.572	5.572	5.572	90.0	90.0	90.0
DFT	21.426	5.555	5.555	5.555	90.0	90.0	90.0

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

1	2	3	4	5	6
-75921.7	38019.0	38019.0	0.0	0.0	-2.0
38019.0	-75921.7	38019.0	-1.9	0.0	0.0
38019.0	38019.0	-75921.7	0.0	-2.0	0.0
0.0	-1.9	0.0	-22.4	0.0	0.0
0.0	0.0	-2.0	0.0	-22.4	0.0
-2.0	0.0	0.0	0.0	0.0	-22.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.485	8.23	8.23	3.468	90.0	90.0	90.0
DFT	23.44	8.215	8.215	3.474	90.0	90.0	90.0

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

1	2	3	4	5	6
47.3	43.9	28.3	0.0	0.0	0.0
43.9	47.3	28.3	0.0	0.0	0.0
28.3	28.3	48.8	0.0	0.0	0.0
0.0	0.0	0.0	20.8	0.0	0.0
0.0	0.0	0.0	0.0	20.8	0.0
0.0	0.0	0.0	0.0	0.0	34.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.42	6.52	6.52	5.307	90.0	90.0	120.0
DFT	25.39	6.636	6.636	5.327	90.0	90.0	120.0

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

1	2	3	4	5	6
28.2	14.9	11.8	0.0	0.0	0.0
14.9	28.2	11.8	0.0	0.0	0.0
11.8	11.8	59.4	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.418	3.811	14.829	7.141	90.0	90.0	90.0
DFT	22.472	3.915	14.612	7.07	90.0	90.0	90.0

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

1	2	3	4	5	6
72.3	32.8	44.9	0.0	0.0	0.0
32.8	75.4	45.0	0.0	0.0	0.0
44.9	45.0	87.8	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.004	3.943	3.943	7.334	90.0	90.0	90.0
DFT	20.778	4.292	4.292	6.769	90.0	90.0	90.0

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

1	2	3	4	5	6
25.7	-2.5	20.8	0.0	0.0	0.0
-2.5	25.7	20.8	0.0	0.0	0.0
20.8	20.8	88.2	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	19.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.311	6.457	6.457	4.499	90.0	90.0	120.0
DFT	19.454	6.274	6.274	4.565	90.0	90.0	120.0

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

1	2	3	4	5	6
17.7	17.7	28.7	0.0	0.0	0.0
17.7	17.7	28.7	0.0	0.0	0.0
28.7	28.7	101.6	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.447	5.847	5.847	8.887	90.0	90.0	120.0
DFT	17.433	5.96	5.96	9.066	90.0	90.0	120.0

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

1	2	3	4	5	6
60.3	19.1	36.5	0.0	0.0	0.0
19.1	60.3	36.5	0.0	0.0	0.0
36.5	36.5	160.0	0.0	0.0	0.0
0.0	0.0	0.0	51.8	0.0	0.0
0.0	0.0	0.0	0.0	51.8	0.0
0.0	0.0	0.0	0.0	0.0	20.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.015	8.707	8.707	3.018	90.0	90.0	120.0
DFT	22.4	8.823	8.823	2.991	90.0	90.0	120.0

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

1	2	3	4	5	6
60.9	25.2	6.8	0.0	0.0	0.0
25.2	60.9	6.8	0.0	0.0	0.0
6.8	6.8	33.6	0.0	0.0	0.0
0.0	0.0	0.0	-1.7	0.0	0.0
0.0	0.0	0.0	0.0	-1.7	0.0
0.0	0.0	0.0	0.0	0.0	17.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.4	7.264	7.264	3.297	90.0	90.0	90.0
DFT	17.289	7.202	7.202	3.333	90.0	90.0	90.0

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

1	2	3	4	5	6
115.7	48.4	46.4	0.0	0.0	-11.6
48.4	115.7	46.4	0.0	0.0	11.6
46.4	46.4	104.2	0.0	0.0	0.0
0.0	0.0	0.0	22.2	0.0	0.0
0.0	0.0	0.0	0.0	22.2	0.0
-11.6	11.6	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.861	8.577	5.673	7.126	90.0	90.0	68.37
DFT	23.697	5.669	5.669	10.219	90.0	90.0	120.0

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

1	2	3	4	5	6
-6515.1	467.9	234.1	0.0	0.0	-160.8
467.9	28.2	19.5	0.0	0.0	8.0
234.1	19.5	53.2	0.0	0.0	0.4
0.0	0.0	0.0	6.2	2.0	0.0
0.0	0.0	0.0	2.0	5.5	0.0
-160.8	8.0	0.4	0.0	0.0	8.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.01	6.617	5.883	6.049	94.96	79.67	111.09
DFT	22.557	5.97	5.97	6.577	90.0	90.0	120.0

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

1	2	3	4	5	6
41.1	24.1	30.0	-2.7	6.3	-3.5
24.1	33.4	31.0	0.4	-0.6	-2.6
30.0	31.0	59.1	-1.4	4.2	0.9
-2.7	0.4	-1.4	10.9	0.0	-0.3
6.3	-0.6	4.2	0.0	13.1	-2.4
-3.5	-2.6	0.9	-0.3	-2.4	8.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.228	6.508	6.508	6.508	90.0	90.0	90.0
DFT	17.01	6.481	6.481	6.481	90.0	90.0	90.0

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

1	2	3	4	5	6
54.0	85.5	85.5	0.0	0.0	0.0
85.5	54.0	85.5	0.0	0.0	0.0
85.5	85.5	54.0	0.0	0.0	0.0
0.0	0.0	0.0	-44.4	0.0	0.0
0.0	0.0	0.0	0.0	-44.4	0.0
0.0	0.0	0.0	0.0	0.0	-44.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.354	7.068	6.418	5.34	90.0	90.0	149.72
DFT	18.199	4.728	4.728	5.641	90.0	90.0	120.0

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

1	2	3	4	5	6
42.9	21.8	2.0	0.0	0.0	-4.9
21.8	53.9	11.2	0.0	0.0	-11.2
2.0	11.2	40.3	0.0	0.0	-5.2
0.0	0.0	0.0	20.4	0.1	0.0
0.0	0.0	0.0	0.1	15.9	0.0
-4.9	-11.2	-5.2	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.465	4.038	4.038	4.038	90.0	90.0	90.0
DFT	16.487	4.04	4.04	4.04	90.0	90.0	90.0

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

1	2	3	4	5	6
72.3	56.8	56.8	0.0	0.0	0.0
56.8	72.3	56.8	0.0	0.0	0.0
56.8	56.8	72.3	0.0	0.0	0.0
0.0	0.0	0.0	35.7	0.0	0.0
0.0	0.0	0.0	0.0	35.7	0.0
0.0	0.0	0.0	0.0	0.0	35.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.831	2.817	2.817	9.495	90.0	90.0	90.0
DFT	19.685	3.015	3.015	10.001	90.0	90.0	120.0

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

1	2	3	4	5	6
69.4	14.2	19.3	0.0	0.0	0.0
14.2	69.4	19.3	0.0	0.0	0.0
19.3	19.3	124.6	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.198	4.649	4.649	8.958	90.0	90.0	90.0
DFT	24.226	4.659	4.659	8.928	90.0	90.0	90.0

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

1	2	3	4	5	6
32.5	9.7	21.6	0.0	0.0	0.0
9.7	32.5	21.6	0.0	0.0	0.0
21.6	21.6	33.8	0.0	0.0	0.0
0.0	0.0	0.0	20.8	0.0	0.0
0.0	0.0	0.0	0.0	20.8	0.0
0.0	0.0	0.0	0.0	0.0	13.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.382	8.988	8.988	2.646	90.0	90.0	90.0
DFT	21.087	8.921	8.921	2.65	90.0	90.0	90.0

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

1	2	3	4	5	6
13.6	54.1	16.4	0.0	0.0	0.0
54.1	7.5	13.0	0.0	0.0	0.0
16.4	13.0	135.2	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	10.5	0.0
0.0	0.0	0.0	0.0	0.0	17.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.256	5.312	5.312	8.474	90.0	90.0	120.0
DFT	17.385	5.266	5.266	8.687	90.0	90.0	120.0

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

1	2	3	4	5	6
130.9	41.8	53.3	0.0	0.0	0.0
41.8	130.9	53.3	0.0	0.0	0.0
53.3	53.3	131.6	0.0	0.0	0.0
0.0	0.0	0.0	34.5	0.0	0.0
0.0	0.0	0.0	0.0	34.5	0.0
0.0	0.0	0.0	0.0	0.0	44.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.188	5.31	5.559	9.804	96.74	74.29	118.53
DFT	23.613	5.459	5.459	8.233	90.0	90.0	120.0

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

1	2	3	4	5	6
45.0	18.7	10.9	-0.3	0.0	0.0
18.7	29.4	17.2	4.2	0.0	0.0
10.9	17.2	49.7	3.9	0.0	0.0
-0.3	4.2	3.9	6.1	0.0	0.0
0.0	0.0	0.0	0.0	2.8	-0.1
0.0	0.0	0.0	0.0	-0.1	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.093	6.851	6.851	6.851	90.0	90.0	90.0
DFT	20.237	6.867	6.867	6.867	90.0	90.0	90.0

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

1	2	3	4	5	6
28.4	43.0	43.0	0.0	0.0	0.0
43.0	28.4	43.0	0.0	0.0	0.0
43.0	43.0	28.4	0.0	0.0	0.0
0.0	0.0	0.0	-140.4	0.0	0.0
0.0	0.0	0.0	0.0	-140.4	0.0
0.0	0.0	0.0	0.0	0.0	-140.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.633	6.576	6.576	10.523	90.0	90.0	120.0
DFT	25.267	6.602	6.602	10.711	90.0	90.0	120.0

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

1	2	3	4	5	6
30.4	15.8	12.9	0.0	0.0	0.0
15.8	30.4	12.9	0.0	0.0	0.0
12.9	12.9	50.6	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	7.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.449	4.747	4.747	17.359	90.0	90.0	90.0
DFT	24.768	4.582	4.582	18.874	90.0	90.0	90.0

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

1	2	3	4	5	6
25.5	8.2	16.7	0.0	0.0	0.0
8.2	25.5	16.7	0.0	0.0	0.0
16.7	16.7	17.7	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	11.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.831	2.817	2.817	4.747	90.0	90.0	90.0
DFT	18.668	2.802	2.802	4.756	90.0	90.0	90.0

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

1	2	3	4	5	6
69.4	14.2	19.3	0.0	0.0	0.0
14.2	69.4	19.3	0.0	0.0	0.0
19.3	19.3	124.6	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	22.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.609	7.329	7.329	7.329	90.0	90.0	90.0
DFT	24.32	7.301	7.301	7.301	90.0	90.0	90.0

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

1	2	3	4	5	6
13.5	11.6	11.6	0.0	0.0	0.0
11.6	13.5	11.6	0.0	0.0	0.0
11.6	11.6	13.5	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	14.0