pair-60 (K-Ge-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	K
0.4286	-0.1089	icsd-16606-10-[Nb3Te4]
0.6667	-0.1403	icsd-610464-10-[PbClF/Cu2Sb]
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-58745-01-[Fe6Ge6Mg]	-3.22453	-3.22235
icsd-97006-10-[InMg2]	-3.16221	-3.16363
icsd-167735-10-[Ru2B3]	-3.13256	-3.13214
icsd-107998-10-[MoNi4]	-3.09153	-3.0914
icsd-260285-01-[UCl3]	-3.02009	-3.02004
icsd-104506-01-[Ni3Sn]	-3.02007	-3.02004
icsd-42773-10-[IrGe4]	-3.00475	-3.02656
icsd-150584-10-[Fe13Ge3]	-2.96452	-2.96793
icsd-640726-10-[CuSmP2]	-2.93599	-2.93152
icsd-105521-10-[Al5W]	-2.93359	-2.93636
icsd-416747-01-[Al3Zr]	-2.93276	-2.93151
icsd-643301-01-[Au3Cd]	-2.93176	-2.93148
icsd-610464-10-[PbClF/Cu2Sb]	-2.87933	-2.87883
icsd-625334-01-[Laves(2H)-MgZn2]	-2.8397	-2.83881
icsd-648748-10-[Pd4Se]	-2.82602	-2.82514
icsd-649037-01-[Ni3Ti]	-2.81971	-2.82987
icsd-611176-01-[Fe2P]	-2.80771	-2.83103
icsd-655706-10-[Cu2Te(HT)]	-2.7649	-2.7625
icsd-409859-10-[La2Sb]	-2.7455	-2.74612
icsd-246555-10-[Co2Nd]	-2.73671	-2.73601
icsd-58607-10-[Au2Ti]	-2.72799	-2.72773
icsd-652553-10-[AlCr2-MoSi2]	-2.72798	-2.72773
icsd-58471-01-[CuZr2]	-2.72796	-2.72775
icsd-59586-01-[Pd5Th3]	-2.69734	-2.69751
icsd-155842-10-[Co5Fe11]	-2.68828	-2.68149
icsd-239-10-[Cu3Se2]	-2.6781	-2.67749
icsd-106786-10-[Hg2Pt]	-2.66566	-2.66576
icsd-169457-10-[ZrH2]	-2.66508	-2.66522
icsd-16504-01-[CrSi2]	-2.66059	-2.66112
icsd-420250-01-[LiPd2Tl]	-2.65878	-2.65889
icsd-105191-01-[Al3Ti]	-2.65878	-2.65889
icsd-69199-01-[U3Si]	-2.65853	-2.65818
icsd-609153-01-[AlPt3]	-2.65853	-2.65824
icsd-181127-10-[Auricupride-AuCu3]	-2.65853	-2.65784
icsd-99787-10-[Fe3Pt]	-2.65853	-2.65784
icsd-648572-01-[CuInPt2]	-2.65853	-2.65784
icsd-188260-10-[Heusler-AlCu2Mn]	-2.63031	-2.62978
icsd-189695-01-[CuHg2Ti]	-2.6303	-2.62978
icsd-635642-01-[Hg5Mn2]	-2.62511	-2.62817
icsd-5258-01-[FeSi2]	-2.54889	-2.54641
icsd-105726-01-[Pd5Ti3]	-2.54551	-2.54641
icsd-73839-10-[Ni3S2]	-2.49669	-2.51405
icsd-69557-10-[CdI2(hP9)]	-2.49334	-2.49443
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.49187	-2.4911
icsd-103995-01-[Ga3Ti2]	-2.48679	-2.48665
icsd-635208-10-[CoGa3]	-2.4523	-2.4559
icsd-629380-10-[Al3Os2]	-2.43878	-2.43905
icsd-629406-10-[Cu4Ti3]	-2.42989	-2.43376
icsd-185626-10-[Al3Ni2]	-2.40264	-2.40363
icsd-30446-01-[Fe2B]	-2.37076	-2.36985
icsd-16606-01-[Nb3Te4]	-2.34992	-2.35301
icsd-659829-01-[Al2Li3]	-2.3384	-2.3423
icsd-55492-01-[BaPt]	-2.33355	-2.3336
icsd-105948-01-[InNi2]	-2.29723	-2.29744
icsd-161133-10-[Fe2Si(HT)]	-2.29723	-2.29744
icsd-639879-10-[In5In4]	-2.27069	-2.2699
icsd-262070-01-[AlLi(hP8)]	-2.25431	-2.25432
icsd-639879-01-[In5In4]	-2.21716	-2.21589
icsd-102712-01-[CoU]	-2.18603	-2.1846
icsd-16606-10-[Nb3Te4]	-2.14011	-2.15877
icsd-618295-01-[MoC1-x]	-2.13742	-2.13733
icsd-105636-01-[PbU]	-2.114	-2.11383
icsd-611457-01-[NbAs]	-2.114	-2.11383
icsd-240119-01-[AlLi]	-2.11399	-2.11384
icsd-103775-01-[NaTl]	-2.11399	-2.11379
icsd-639227-01-[Si2U3]	-2.04304	-2.0432
icsd-639227-10-[Si2U3]	-2.02903	-2.02907
icsd-639148-10-[NiHg4]	-2.02555	-2.0273
icsd-108762-10-[Hg4Pt]	-2.02555	-2.0273
icsd-424636-10-[MnGa4]	-2.02555	-2.0273
icsd-108707-01-[HgMn]	-2.01863	-2.01709
icsd-59508-01-[AuCu]	-2.01863	-2.01709
icsd-633467-01-[FeSe(tP2)]	-2.01863	-2.01709
icsd-106325-01-[BiIn]	-2.0186	-2.01811
icsd-42428-01-[Fe3Pt]	-2.01859	-2.01709
icsd-239-01-[Cu3Se2]	-2.00121	-1.99957
icsd-100654-01-[BiSe]	-1.97488	-1.97458
icsd-629406-01-[Cu4Ti3]	-1.96167	-1.96337
icsd-103995-10-[Ga3Ti2]	-1.94251	-1.94137
icsd-650527-01-[CsCl]	-1.91972	-1.92354
icsd-639037-01-[HgIn]	-1.90752	-1.90762
icsd-659806-01-[GeTe(subcell)]	-1.90752	-1.90762
icsd-52294-01-[GeTe(supercell)]	-1.90752	-1.90762
icsd-611618-01-[TiAs]	-1.9066	-1.90646
icsd-618702-01-[ScTe]	-1.9066	-1.90646
icsd-626692-01-[Nickeline-NiAs]	-1.90531	-1.90541
icsd-168897-01-[LaI]	-1.90531	-1.90541
icsd-629380-01-[Al3Os2]	-1.90254	-1.90339
icsd-659856-01-[LiPt]	-1.89613	-1.89583
icsd-644708-01-[WC]	-1.89613	-1.89583
icsd-638227-10-[Fluorite-CaF2]	-1.89026	-1.89042
icsd-248490-10-[Pt2Si]	-1.89025	-1.89041
icsd-635060-01-[Fersilicite-FeSi]	-1.8627	-1.86561
icsd-659829-10-[Al2Li3]	-1.857	-1.86188
icsd-185626-01-[Al3Ni2]	-1.83884	-1.83701
icsd-73839-01-[Ni3S2]	-1.81152	-1.81516
icsd-105726-10-[Pd5Ti3]	-1.81046	-1.811
icsd-409859-01-[La2Sb]	-1.76203	-1.762
icsd-59586-10-[Pd5Th3]	-1.75701	-1.75777
icsd-30446-10-[Fe2B]	-1.73343	-1.73446
icsd-652553-01-[AlCr2-MoSi2]	-1.63631	-1.6361
icsd-58471-10-[CuZr2]	-1.6363	-1.63625
icsd-58607-01-[Au2Ti]	-1.63495	-1.63621
icsd-106786-01-[Hg2Pt]	-1.63486	-1.63682
icsd-5258-10-[FeSi2]	-1.62472	-1.62363
icsd-611176-10-[Fe2P]	-1.61413	-1.62328
icsd-16504-10-[CrSi2]	-1.58801	-1.58853
icsd-161133-01-[Fe2Si(HT)]	-1.58088	-1.58148
icsd-105948-10-[InNi2]	-1.58088	-1.58148
icsd-635208-01-[CoGa3]	-1.57772	-1.56598
icsd-610464-01-[PbClF/Cu2Sb]	-1.55928	-1.55504
icsd-181788-01-[NaCl]	-1.53144	-1.53036
icsd-42472-01-[CoO]	-1.53144	-1.53035
icsd-638227-01-[Fluorite-CaF2]	-1.51988	-1.51911
icsd-248490-01-[Pt2Si]	-1.51988	-1.5191
icsd-169457-01-[ZrH2]	-1.51842	-1.51917
icsd-155842-01-[Co5Fe11]	-1.51732	-1.53531
icsd-655706-01-[Cu2Te(HT)]	-1.5158	-1.51624
icsd-635642-10-[Hg5Mn2]	-1.49361	-1.51142
icsd-69557-01-[CdI2(hP9)]	-1.45414	-1.4534
icsd-161109-01-[CoSn]	-1.44768	-1.45286
icsd-105191-10-[Al3Ti]	-1.443	-1.44273
icsd-420250-10-[LiPd2Tl]	-1.443	-1.44273
icsd-189695-10-[CuHg2Ti]	-1.44191	-1.44123
icsd-188260-01-[Heusler-AlCu2Mn]	-1.44189	-1.44123
icsd-104506-10-[Ni3Sn]	-1.42583	-1.42518
icsd-260285-10-[UCl3]	-1.42583	-1.42519
icsd-643301-10-[Au3Cd]	-1.4117	-1.40975
icsd-640726-01-[CuSmP2]	-1.41166	-1.40978
icsd-416747-10-[Al3Zr]	-1.41166	-1.40978
icsd-649037-10-[Ni3Ti]	-1.40707	-1.40643
icsd-648748-01-[Pd4Se]	-1.38704	-1.38743
icsd-69199-10-[U3Si]	-1.38085	-1.38032
icsd-648572-10-[CuInPt2]	-1.38073	-1.38031
icsd-181127-01-[Auricupride-AuCu3]	-1.38073	-1.38031
icsd-609153-10-[AlPt3]	-1.38073	-1.38031
icsd-99787-01-[Fe3Pt]	-1.38071	-1.38031
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.36051	-1.36046
icsd-42773-01-[IrGe4]	-1.35525	-1.37517
icsd-424636-01-[MnGa4]	-1.35452	-1.35492
icsd-108762-01-[Hg4Pt]	-1.35452	-1.35492
icsd-639148-01-[NiHg4]	-1.35452	-1.35492
icsd-107998-01-[MoNi4]	-1.32832	-1.32888
icsd-625334-10-[Laves(2H)-MgZn2]	-1.31096	-1.31089
icsd-246555-01-[Co2Nd]	-1.28208	-1.2825
icsd-150584-01-[Fe13Ge3]	-1.27103	-1.27031
icsd-167735-01-[Ru2B3]	-1.2345	-1.23651
icsd-105521-01-[Al5W]	-1.18404	-1.18415
icsd-97006-01-[InMg2]	-1.1352	-1.13622
icsd-58745-10-[Fe6Ge6Mg]	-0.86757	-0.86743

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.833	7.727	7.727	7.727	90.0	90.0	90.0
DFT	28.653	7.711	7.711	7.711	90.0	90.0	90.0

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

1	2	3	4	5	6
-12.9	51.4	51.4	0.0	0.0	0.0
51.4	-12.9	51.4	0.0	0.0	0.0
51.4	51.4	-12.9	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.522	5.844	5.844	7.611	90.0	90.0	120.0
DFT	38.921	6.058	6.058	7.347	90.0	90.0	120.0

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

1	2	3	4	5	6
68.8	34.6	44.9	0.0	0.0	0.0
34.6	68.8	44.9	0.0	0.0	0.0
44.9	44.9	64.3	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	14.4	0.0
0.0	0.0	0.0	0.0	0.0	17.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.002	3.782	4.885	5.132	90.0	90.0	140.73
DFT	29.23	3.43	3.43	5.737	90.0	90.0	120.0

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

1	2	3	4	5	6
73.3	26.8	2.9	0.0	0.0	0.0
26.8	42.5	27.7	0.0	0.0	0.0
2.9	27.7	39.2	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	16.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.726	8.552	8.552	6.799	90.0	90.0	90.0
DFT	45.18	8.426	8.426	6.364	90.0	90.0	90.0

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

1	2	3	4	5	6
42.4	21.5	21.1	0.0	0.0	-2.9
21.5	42.4	21.1	0.0	0.0	2.9
21.1	21.1	31.0	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
-2.9	2.9	0.0	0.0	0.0	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.438	4.565	4.565	8.997	90.0	90.0	90.0
DFT	23.351	4.542	4.542	9.054	90.0	90.0	90.0

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

1	2	3	4	5	6
61.1	37.7	32.9	0.0	0.0	0.0
37.7	61.1	32.9	0.0	0.0	0.0
32.9	32.9	81.7	0.0	0.0	0.0
0.0	0.0	0.0	-157894.3	0.0	0.0
0.0	0.0	0.0	0.0	-157894.3	0.0
0.0	0.0	0.0	0.0	0.0	31.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.97	3.87	3.87	3.87	90.0	90.0	90.0
DFT	31.24	3.968	3.968	3.968	90.0	90.0	90.0

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

1	2	3	4	5	6
23.0	41.5	41.5	0.0	0.0	0.0
41.5	23.0	41.5	0.0	0.0	0.0
41.5	41.5	23.0	0.0	0.0	0.0
0.0	0.0	0.0	43.4	0.0	0.0
0.0	0.0	0.0	0.0	43.4	0.0
0.0	0.0	0.0	0.0	0.0	43.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.232	5.656	5.656	5.656	90.0	90.0	90.0
DFT	42.194	5.526	5.526	5.526	90.0	90.0	90.0

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

1	2	3	4	5	6
35.1	18.7	18.7	0.0	0.0	0.0
18.7	35.1	18.7	0.0	0.0	0.0
18.7	18.7	35.1	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.075	5.527	5.527	10.424	90.0	90.0	90.0
DFT	41.769	5.017	5.017	9.955	90.0	90.0	90.0

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

1	2	3	4	5	6
38.5	24.5	47.0	0.0	0.0	0.0
24.5	38.5	47.0	0.0	0.0	0.0
47.0	47.0	89.4	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	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.331	4.053	4.053	28.572	90.0	90.0	90.0
DFT	28.727	4.136	4.136	26.868	90.0	90.0	90.0

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

1	2	3	4	5	6
72.7	67.0	33.7	0.0	0.0	0.0
67.0	72.7	33.7	0.0	0.0	0.0
33.7	33.7	114.0	0.0	0.0	0.0
0.0	0.0	0.0	24.2	0.0	0.0
0.0	0.0	0.0	0.0	24.2	0.0
0.0	0.0	0.0	0.0	0.0	41.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.436	6.087	6.087	7.396	98.88	98.88	87.73
DFT	32.667	6.393	6.393	6.393	90.0	90.0	90.0

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

1	2	3	4	5	6
26.7	4.7	11.8	-1.8	4.9	3.4
4.7	26.2	11.9	4.7	-1.9	2.9
11.8	11.9	26.8	-1.7	-1.8	-0.6
-1.8	4.7	-1.7	13.4	3.5	3.3
4.9	-1.9	-1.8	3.5	13.7	3.9
3.4	2.9	-0.6	3.3	3.9	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.277	8.736	8.736	5.278	90.0	90.0	90.0
DFT	40.432	8.741	8.741	5.292	90.0	90.0	90.0

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

1	2	3	4	5	6
17.1	12.3	12.4	0.0	0.0	0.0
12.3	17.1	12.4	0.0	0.0	0.0
12.4	12.4	20.3	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	3.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.462	8.064	8.064	5.89	90.0	90.0	120.0
DFT	42.758	8.001	8.001	6.17	90.0	90.0	120.0

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

1	2	3	4	5	6
21.9	23.7	14319.6	0.0	-14311.7	0.0
23.7	21.9	14319.6	0.0	-14311.7	0.0
14319.6	14319.6	-13872.1	0.0	6957.3	0.0
0.0	0.0	0.0	10.5	0.0	0.0
-14311.7	-14311.7	6957.3	0.0	12.1	0.0
0.0	0.0	0.0	0.0	0.0	-0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.973	4.375	16.514	7.966	90.0	90.0	90.0
DFT	31.313	4.223	16.768	7.96	90.0	90.0	90.0

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

1	2	3	4	5	6
58.9	19.9	2.6	0.0	0.0	0.0
19.9	77.4	24.4	0.0	0.0	0.0
2.6	24.4	50.2	0.0	0.0	0.0
0.0	0.0	0.0	-3.6	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	4.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.988	4.591	4.591	8.823	90.0	90.0	90.0
DFT	28.514	4.663	4.663	7.87	90.0	90.0	90.0

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

1	2	3	4	5	6
109.5	15.5	32.9	0.0	0.0	0.0
15.5	109.5	32.9	0.0	0.0	0.0
32.9	32.9	142.3	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	47.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.216	7.5	7.5	4.942	90.0	90.0	116.06
DFT	27.961	7.219	7.219	4.957	90.0	90.0	120.0

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

1	2	3	4	5	6
34.6	18.0	-2.2	0.0	0.0	-9.1
18.0	31.2	7.4	0.0	0.0	5.7
-2.2	7.4	100.4	0.0	0.0	9.8
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
-9.1	5.7	9.8	0.0	0.0	19.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.631	7.676	7.676	11.487	90.0	90.0	120.0
DFT	24.651	6.769	6.769	9.939	90.0	90.0	120.0

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

1	2	3	4	5	6
62.5	40.9	30.6	0.0	0.0	0.0
40.9	62.5	30.6	0.0	0.0	0.0
30.6	30.6	94.7	0.0	0.0	0.0
0.0	0.0	0.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	31.5	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.186	9.686	9.686	4.008	90.0	90.0	120.0
DFT	36.461	10.236	10.236	3.617	90.0	90.0	120.0

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

1	2	3	4	5	6
38.1	10.1	24.0	0.0	0.0	0.0
10.1	38.1	24.0	0.0	0.0	0.0
24.0	24.0	105.3	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	14.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.462	8.383	8.383	3.766	90.0	90.0	90.0
DFT	26.126	8.429	8.429	3.677	90.0	90.0	90.0

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

1	2	3	4	5	6
122.3	25.1	18.6	0.0	0.0	-6.0
25.1	122.3	18.6	0.0	0.0	6.0
18.6	18.6	35.0	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
-6.0	6.0	0.0	0.0	0.0	39.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.192	6.067	12.399	8.52	90.0	90.0	84.89
DFT	38.19	6.716	6.716	11.731	90.0	90.0	120.0

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

1	2	3	4	5	6
-12.9	11.7	-2.0	0.0	-4640.9	-4636.2
11.7	22.2	8.9	0.0	-764.2	-761.4
-2.0	8.9	28.2	0.0	-4823.5	-4820.7
0.0	0.0	0.0	6.0	1.6	0.0
-4640.9	-764.2	-4823.5	1.6	5.3	-4700.7
-4636.2	-761.4	-4820.7	0.0	-4700.7	-9394.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	35.259	7.047	7.047	7.379	90.0	90.0	120.0
DFT	34.841	7.024	7.024	7.34	90.0	90.0	120.0

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

1	2	3	4	5	6
39.3	26.4	31.6	0.0	0.0	0.0
26.4	39.3	31.6	0.0	0.0	0.0
31.6	31.6	98.3	0.0	0.0	0.0
0.0	0.0	0.0	-4.7	0.0	0.0
0.0	0.0	0.0	0.0	-4.7	0.0
0.0	0.0	0.0	0.0	0.0	6.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.387	7.206	7.206	7.206	90.0	90.0	90.0
DFT	23.614	7.229	7.229	7.229	90.0	90.0	90.0

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

1	2	3	4	5	6
49.5	77.5	77.5	0.0	0.0	0.0
77.5	49.5	77.5	0.0	0.0	0.0
77.5	77.5	49.5	0.0	0.0	0.0
0.0	0.0	0.0	-20.9	0.0	0.0
0.0	0.0	0.0	0.0	-20.9	0.0
0.0	0.0	0.0	0.0	0.0	-20.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.289	6.348	4.387	6.265	90.0	90.0	110.22
DFT	25.866	5.285	5.285	6.416	90.0	90.0	120.0

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

1	2	3	4	5	6
86.1	22.1	16.5	0.0	0.0	21.0
22.1	46.7	38.0	0.0	0.0	-4.2
16.5	38.0	64.2	0.0	0.0	-9.1
0.0	0.0	0.0	15.2	-1.3	0.0
0.0	0.0	0.0	-1.3	12.1	0.0
21.0	-4.2	-9.1	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.159	4.525	4.525	4.525	90.0	90.0	90.0
DFT	23.202	4.528	4.528	4.528	90.0	90.0	90.0

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

1	2	3	4	5	6
49.3	14.9	14.9	0.0	0.0	0.0
14.9	49.3	14.9	0.0	0.0	0.0
14.9	14.9	49.3	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	33.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.791	3.593	3.593	9.941	90.0	90.0	120.0
DFT	29.024	3.424	3.424	11.432	90.0	90.0	120.0

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

1	2	3	4	5	6
232.4	127.7	124.7	0.0	0.0	0.0
127.7	232.4	124.7	0.0	0.0	0.0
124.7	124.7	234.6	0.0	0.0	0.0
0.0	0.0	0.0	80.6	0.0	0.0
0.0	0.0	0.0	0.0	80.6	0.0
0.0	0.0	0.0	0.0	0.0	52.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	49.438	6.111	6.111	10.591	90.0	90.0	90.0
DFT	40.482	5.718	5.718	9.905	90.0	90.0	90.0

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

1	2	3	4	5	6
-0.2	13.7	1.6	0.0	0.0	0.0
13.7	-0.2	1.6	0.0	0.0	0.0
1.6	1.6	34.7	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.782	14.928	7.548	2.998	90.0	90.0	90.0
DFT	30.862	10.417	10.417	2.844	90.0	90.0	90.0

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

1	2	3	4	5	6
107.5	77.5	13.0	0.0	0.0	0.0
77.5	145.3	18.1	0.0	0.0	0.0
13.0	18.1	132.8	0.0	0.0	0.0
0.0	0.0	0.0	20.2	0.0	0.0
0.0	0.0	0.0	0.0	30.4	0.0
0.0	0.0	0.0	0.0	0.0	58.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.52	6.708	6.708	8.783	90.0	90.0	120.0
DFT	29.018	6.663	6.663	9.056	90.0	90.0	120.0

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

1	2	3	4	5	6
82.4	43.9	44.0	0.0	0.0	0.0
43.9	82.4	44.0	0.0	0.0	0.0
44.0	44.0	85.5	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	19.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.955	6.184	6.184	9.228	90.0	90.0	120.0
DFT	37.854	6.401	6.401	9.601	90.0	90.0	120.0

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

1	2	3	4	5	6
27.9	-6.8	2.1	0.0	0.0	0.0
-6.8	27.9	2.1	0.0	0.0	0.0
2.1	2.1	40.0	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
0.0	0.0	0.0	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.115	7.752	7.752	7.752	90.0	90.0	90.0
DFT	29.141	7.754	7.754	7.754	90.0	90.0	90.0

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

1	2	3	4	5	6
26.5	31.6	31.6	0.0	0.0	0.0
31.6	26.5	31.6	0.0	0.0	0.0
31.6	31.6	26.5	0.0	0.0	0.0
0.0	0.0	0.0	-32.2	0.0	0.0
0.0	0.0	0.0	0.0	-32.2	0.0
0.0	0.0	0.0	0.0	0.0	-32.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.7	8.845	8.845	12.68	90.0	90.0	120.0
DFT	42.664	7.951	7.951	12.467	90.0	90.0	120.0

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

1	2	3	4	5	6
20.9	13.0	9.8	0.0	0.0	-0.5
13.0	25.1	8.9	0.0	0.0	0.4
9.8	8.9	41.6	0.0	0.0	1.0
0.0	0.0	0.0	3.3	1.5	0.0
0.0	0.0	0.0	1.5	7.5	0.0
-0.5	0.4	1.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	39.955	5.458	5.458	21.462	90.0	90.0	90.0
DFT	41.336	5.559	5.559	21.404	90.0	90.0	90.0

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

1	2	3	4	5	6
16.5	10.3	8.7	0.0	0.0	0.0
10.3	16.5	8.7	0.0	0.0	0.0
8.7	8.7	35.8	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.169	3.117	3.117	4.768	90.0	90.0	90.0
DFT	28.138	3.206	3.206	5.475	90.0	90.0	90.0

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

1	2	3	4	5	6
106.2	60.5	31.1	0.0	0.0	0.0
60.5	106.2	31.1	0.0	0.0	0.0
31.1	31.1	268.0	0.0	0.0	0.0
0.0	0.0	0.0	35.9	0.0	0.0
0.0	0.0	0.0	0.0	35.9	0.0
0.0	0.0	0.0	0.0	0.0	-8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	44.578	8.935	8.935	8.935	90.0	90.0	90.0
DFT	40.38	8.645	8.645	8.645	90.0	90.0	90.0

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

1	2	3	4	5	6
48.8	21.1	21.1	0.0	0.0	0.0
21.1	48.8	21.1	0.0	0.0	0.0
21.1	21.1	48.8	0.0	0.0	0.0
0.0	0.0	0.0	0.9	0.0	0.0
0.0	0.0	0.0	0.0	0.9	0.0
0.0	0.0	0.0	0.0	0.0	0.9