gtinv-203 (Ge-Pb-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	Ge
1.0	0.0	Pb

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-42773-01-[IrGe4]	-3.37036	-3.36944
icsd-107998-01-[MoNi4]	-3.34524	-3.34528
icsd-58745-10-[Fe6Ge6Mg]	-3.33983	-3.34012
icsd-97006-01-[InMg2]	-3.32006	-3.32097
icsd-643301-10-[Au3Cd]	-3.30969	-3.30966
icsd-640726-01-[CuSmP2]	-3.30949	-3.30963
icsd-416747-10-[Al3Zr]	-3.30946	-3.30964
icsd-610464-01-[PbClF/Cu2Sb]	-3.28775	-3.28797
icsd-150584-01-[Fe13Ge3]	-3.28259	-3.2785
icsd-260285-10-[UCl3]	-3.27976	-3.28112
icsd-104506-10-[Ni3Sn]	-3.27972	-3.28115
icsd-648748-01-[Pd4Se]	-3.27551	-3.27518
icsd-409859-01-[La2Sb]	-3.26934	-3.26896
icsd-625334-10-[Laves(2H)-MgZn2]	-3.26873	-3.26881
icsd-105521-01-[Al5W]	-3.26565	-3.2672
icsd-652553-01-[AlCr2-MoSi2]	-3.26346	-3.26301
icsd-58471-10-[CuZr2]	-3.26346	-3.26301
icsd-58607-01-[Au2Ti]	-3.26345	-3.26297
icsd-246555-01-[Co2Nd]	-3.26087	-3.26067
icsd-239-01-[Cu3Se2]	-3.26015	-3.25997
icsd-611176-10-[Fe2P]	-3.25887	-3.2591
icsd-649037-10-[Ni3Ti]	-3.25607	-3.25674
icsd-30446-10-[Fe2B]	-3.25517	-3.25622
icsd-106786-01-[Hg2Pt]	-3.2551	-3.25495
icsd-167735-01-[Ru2B3]	-3.25329	-3.25342
icsd-59586-10-[Pd5Th3]	-3.24287	-3.24286
icsd-635642-10-[Hg5Mn2]	-3.22637	-3.22677
icsd-105726-10-[Pd5Ti3]	-3.22302	-3.22255
icsd-420250-10-[LiPd2Tl]	-3.22224	-3.22229
icsd-105191-10-[Al3Ti]	-3.22224	-3.22229
icsd-629406-01-[Cu4Ti3]	-3.22173	-3.2222
icsd-69199-10-[U3Si]	-3.22145	-3.22222
icsd-181127-01-[Auricupride-AuCu3]	-3.22138	-3.22098
icsd-609153-10-[AlPt3]	-3.22132	-3.22201
icsd-99787-01-[Fe3Pt]	-3.22131	-3.22152
icsd-648572-10-[CuInPt2]	-3.22131	-3.22099
icsd-103995-10-[Ga3Ti2]	-3.21137	-3.211
icsd-185626-01-[Al3Ni2]	-3.20429	-3.20398
icsd-629380-01-[Al3Os2]	-3.20298	-3.20288
icsd-188260-01-[Heusler-AlCu2Mn]	-3.19968	-3.2001
icsd-189695-10-[CuHg2Ti]	-3.19968	-3.2001
icsd-69557-01-[CdI2(hP9)]	-3.19856	-3.19875
icsd-155842-01-[Co5Fe11]	-3.19619	-3.19704
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.18941	-3.1892
icsd-16504-10-[CrSi2]	-3.18098	-3.18195
icsd-16606-10-[Nb3Te4]	-3.1795	-3.17852
icsd-639879-01-[In5In4]	-3.16699	-3.16663
icsd-659829-10-[Al2Li3]	-3.16519	-3.16547
icsd-629406-10-[Cu4Ti3]	-3.14522	-3.1448
icsd-639227-10-[Si2U3]	-3.13624	-3.13614
icsd-655706-01-[Cu2Te(HT)]	-3.13543	-3.13656
icsd-161133-01-[Fe2Si(HT)]	-3.13529	-3.13679
icsd-105948-10-[InNi2]	-3.13529	-3.13679
icsd-73839-01-[Ni3S2]	-3.13003	-3.1301
icsd-102712-01-[CoU]	-3.12556	-3.12548
icsd-16606-01-[Nb3Te4]	-3.11798	-3.12212
icsd-42428-01-[Fe3Pt]	-3.11741	-3.11621
icsd-108707-01-[HgMn]	-3.11702	-3.11644
icsd-59508-01-[AuCu]	-3.11702	-3.11644
icsd-633467-01-[FeSe(tP2)]	-3.11702	-3.11644
icsd-106325-01-[BiIn]	-3.117	-3.11662
icsd-5258-10-[FeSi2]	-3.11611	-3.11625
icsd-100654-01-[BiSe]	-3.11074	-3.11087
icsd-105636-01-[PbU]	-3.10998	-3.11019
icsd-611457-01-[NbAs]	-3.10998	-3.11019
icsd-618295-01-[MoC1-x]	-3.10897	-3.10894
icsd-639879-10-[In5In4]	-3.1076	-3.10801
icsd-30446-01-[Fe2B]	-3.10666	-3.10712
icsd-629380-10-[Al3Os2]	-3.10436	-3.10372
icsd-650527-01-[CsCl]	-3.10431	-3.10267
icsd-638227-10-[Fluorite-CaF2]	-3.10357	-3.10333
icsd-248490-10-[Pt2Si]	-3.10356	-3.10363
icsd-169457-10-[ZrH2]	-3.1035	-3.10363
icsd-105726-01-[Pd5Ti3]	-3.09889	-3.09884
icsd-239-10-[Cu3Se2]	-3.09846	-3.09843
icsd-635060-01-[Fersilicite-FeSi]	-3.09166	-3.09185
icsd-161109-01-[CoSn]	-3.09073	-3.09101
icsd-58471-01-[CuZr2]	-3.08908	-3.08822
icsd-652553-10-[AlCr2-MoSi2]	-3.089	-3.08826
icsd-58607-10-[Au2Ti]	-3.08899	-3.08823
icsd-103995-01-[Ga3Ti2]	-3.08673	-3.08654
icsd-185626-10-[Al3Ni2]	-3.08487	-3.08453
icsd-240119-01-[AlLi]	-3.0822	-3.08222
icsd-52294-01-[GeTe(supercell)]	-3.08149	-3.08149
icsd-639037-01-[HgIn]	-3.08148	-3.08149
icsd-659806-01-[GeTe(subcell)]	-3.08148	-3.08149
icsd-611618-01-[TiAs]	-3.07841	-3.07886
icsd-618702-01-[ScTe]	-3.0784	-3.07886
icsd-626692-01-[Nickeline-NiAs]	-3.07262	-3.07384
icsd-168897-01-[LaI]	-3.07262	-3.07384
icsd-169457-01-[ZrH2]	-3.06826	-3.06858
icsd-659829-01-[Al2Li3]	-3.06811	-3.06809
icsd-611176-01-[Fe2P]	-3.06792	-3.0689
icsd-659856-01-[LiPt]	-3.06526	-3.06791
icsd-644708-01-[WC]	-3.06525	-3.06791
icsd-59586-01-[Pd5Th3]	-3.06438	-3.0645
icsd-181788-01-[NaCl]	-3.06396	-3.06381
icsd-42472-01-[CoO]	-3.06396	-3.06397
icsd-103775-01-[NaTl]	-3.06362	-3.06413
icsd-105948-01-[InNi2]	-3.05979	-3.06056
icsd-161133-10-[Fe2Si(HT)]	-3.05979	-3.06056
icsd-409859-10-[La2Sb]	-3.05411	-3.05405
icsd-55492-01-[BaPt]	-3.05242	-3.05253
icsd-69557-10-[CdI2(hP9)]	-3.05065	-3.04787
icsd-639227-01-[Si2U3]	-3.0506	-3.05096
icsd-155842-10-[Co5Fe11]	-3.05001	-3.05098
icsd-610464-10-[PbClF/Cu2Sb]	-3.04499	-3.04437
icsd-16504-01-[CrSi2]	-3.04232	-3.04245
icsd-635208-01-[CoGa3]	-3.03762	-3.03806
icsd-5258-01-[FeSi2]	-3.03663	-3.03679
icsd-643301-01-[Au3Cd]	-3.03475	-3.03475
icsd-640726-10-[CuSmP2]	-3.03474	-3.03475
icsd-416747-01-[Al3Zr]	-3.03474	-3.03475
icsd-420250-01-[LiPd2Tl]	-3.03423	-3.03365
icsd-105191-01-[Al3Ti]	-3.03423	-3.03365
icsd-69199-01-[U3Si]	-3.03408	-3.03432
icsd-609153-01-[AlPt3]	-3.03408	-3.03433
icsd-181127-10-[Auricupride-AuCu3]	-3.03406	-3.03422
icsd-99787-10-[Fe3Pt]	-3.03406	-3.03422
icsd-648572-01-[CuInPt2]	-3.03406	-3.03422
icsd-649037-01-[Ni3Ti]	-3.02971	-3.02952
icsd-104506-01-[Ni3Sn]	-3.02569	-3.02588
icsd-260285-01-[UCl3]	-3.02569	-3.02573
icsd-635642-01-[Hg5Mn2]	-3.02431	-3.02582
icsd-107998-10-[MoNi4]	-3.02347	-3.02344
icsd-648748-10-[Pd4Se]	-3.01237	-3.01171
icsd-106786-10-[Hg2Pt]	-3.00673	-3.00686
icsd-105521-10-[Al5W]	-3.00259	-3.00347
icsd-42773-10-[IrGe4]	-3.00164	-3.00162
icsd-97006-10-[InMg2]	-2.99776	-2.99742
icsd-638227-01-[Fluorite-CaF2]	-2.99747	-2.99719
icsd-248490-01-[Pt2Si]	-2.99746	-2.99775
icsd-188260-10-[Heusler-AlCu2Mn]	-2.99564	-2.99605
icsd-189695-01-[CuHg2Ti]	-2.99564	-2.99605
icsd-73839-10-[Ni3S2]	-2.9853	-2.9855
icsd-150584-10-[Fe13Ge3]	-2.98242	-2.98312
icsd-655706-10-[Cu2Te(HT)]	-2.97963	-2.97982
icsd-635208-10-[CoGa3]	-2.97679	-2.97683
icsd-262070-01-[AlLi(hP8)]	-2.96673	-2.96545
icsd-167735-10-[Ru2B3]	-2.93663	-2.93678
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.91084	-2.91081
icsd-639148-10-[NiHg4]	-2.88212	-2.88232
icsd-108762-10-[Hg4Pt]	-2.88212	-2.88232
icsd-424636-10-[MnGa4]	-2.88212	-2.88232
icsd-625334-01-[Laves(2H)-MgZn2]	-2.86157	-2.86083
icsd-58745-01-[Fe6Ge6Mg]	-2.84387	-2.84734
icsd-639148-01-[NiHg4]	-2.78933	-2.78888
icsd-108762-01-[Hg4Pt]	-2.78933	-2.78888
icsd-424636-01-[MnGa4]	-2.78933	-2.78888
icsd-246555-10-[Co2Nd]	-2.74067	-2.7405

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.68	7.066	8.999	6.713	90.0	90.0	90.0
DFT	26.236	7.488	7.488	7.488	90.0	90.0	90.0

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

1	2	3	4	5	6
59.7	23.2	28.7	0.0	0.0	0.0
23.2	44.5	18.0	0.0	0.0	0.0
28.7	18.0	46.6	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	-0.1	0.0
0.0	0.0	0.0	0.0	0.0	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.199	6.705	6.705	5.862	90.0	90.0	146.56
DFT	24.047	5.243	5.243	6.06	90.0	90.0	120.0

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

1	2	3	4	5	6
61.1	43.3	26.3	0.0	0.0	12.0
43.3	94.4	36.3	0.0	0.0	-1.0
26.3	36.3	46.5	0.0	0.0	3.3
0.0	0.0	0.0	11.3	1.6	0.0
0.0	0.0	0.0	1.6	6.6	0.0
12.0	-1.0	3.3	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.015	3.36	3.36	5.322	90.0	90.0	120.0
DFT	26.031	3.347	3.347	5.367	90.0	90.0	120.0

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

1	2	3	4	5	6
66.4	42.0	39.1	0.0	0.0	0.0
42.0	66.4	39.1	0.0	0.0	0.0
39.1	39.1	77.0	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	12.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.672	7.86	7.86	3.669	90.0	90.0	90.0
DFT	22.65	7.882	7.882	3.646	90.0	90.0	90.0

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

1	2	3	4	5	6
100.3	44.7	34.2	0.0	0.0	2.3
44.7	100.3	34.2	0.0	0.0	-2.3
34.2	34.2	59.6	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
2.3	-2.3	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.894	4.893	4.893	9.655	90.0	90.0	90.0
DFT	28.92	4.877	4.877	9.727	90.0	90.0	90.0

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

1	2	3	4	5	6
45.0	51.5	45.0	0.0	0.0	0.0
51.5	45.0	45.0	0.0	0.0	0.0
45.0	45.0	57.5	0.0	0.0	0.0
0.0	0.0	0.0	18.1	0.0	0.0
0.0	0.0	0.0	0.0	18.1	0.0
0.0	0.0	0.0	0.0	0.0	22.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.706	3.718	3.718	3.718	90.0	90.0	90.0
DFT	25.64	3.715	3.715	3.715	90.0	90.0	90.0

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

1	2	3	4	5	6
42.2	67.4	67.4	0.0	0.0	0.0
67.4	42.2	67.4	0.0	0.0	0.0
67.4	67.4	42.2	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
0.0	0.0	0.0	0.0	0.0	22.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.071	4.519	4.519	4.519	90.0	90.0	90.0
DFT	23.022	4.516	4.516	4.516	90.0	90.0	90.0

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

1	2	3	4	5	6
51.8	50.3	50.3	0.0	0.0	0.0
50.3	51.8	50.3	0.0	0.0	0.0
50.3	50.3	51.8	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	15.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.0	4.485	4.485	7.458	90.0	90.0	90.0
DFT	24.959	4.47	4.47	7.494	90.0	90.0	90.0

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

1	2	3	4	5	6
56.8	41.3	36.6	0.0	0.0	0.0
41.3	56.8	36.6	0.0	0.0	0.0
36.6	36.6	64.5	0.0	0.0	0.0
0.0	0.0	0.0	11.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.978	4.987	4.987	18.645	90.0	90.0	90.0
DFT	28.883	4.884	4.884	19.374	90.0	90.0	90.0

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

1	2	3	4	5	6
59.4	51.6	49.2	0.0	0.0	0.0
51.6	59.4	49.2	0.0	0.0	0.0
49.2	49.2	70.0	0.0	0.0	0.0
0.0	0.0	0.0	24.0	0.0	0.0
0.0	0.0	0.0	0.0	24.0	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	26.216	5.941	5.941	5.941	90.0	90.0	90.0
DFT	26.172	5.938	5.938	5.938	90.0	90.0	90.0

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

1	2	3	4	5	6
19.7	62.4	62.4	0.0	0.0	0.0
62.4	19.6	62.4	0.0	0.0	0.0
62.4	62.4	19.7	0.0	0.0	0.0
0.0	0.0	0.0	-166171.6	1362.9	-1363.2
0.0	0.0	0.0	1362.9	-166171.6	-1363.2
0.0	0.0	0.0	-1363.2	-1363.2	-166171.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.661	8.188	8.188	3.977	90.0	90.0	90.0
DFT	26.819	8.219	8.219	3.97	90.0	90.0	90.0

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

1	2	3	4	5	6
49.7	80.4	42.1	0.0	0.0	0.0
80.4	49.7	42.1	0.0	0.0	0.0
42.1	42.1	61.1	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	21.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.499	6.323	6.3	4.999	90.0	90.0	115.31
DFT	23.358	6.583	6.583	4.979	90.0	90.0	120.0

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

1	2	3	4	5	6
86.3	-1.4	51.0	0.0	0.0	-7.1
-1.4	144.4	18.0	0.0	0.0	-10.8
51.0	18.0	125.2	0.0	0.0	-2.1
0.0	0.0	0.0	13.4	-4.8	0.0
0.0	0.0	0.0	-4.8	23.7	0.0
-7.1	-10.8	-2.1	0.0	0.0	18.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.782	3.573	15.57	8.989	90.0	90.0	90.0
DFT	27.927	3.526	15.7	9.08	90.0	90.0	90.0

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

1	2	3	4	5	6
41.4	35.6	35.6	0.0	0.0	0.0
35.6	44.3	43.5	0.0	0.0	0.0
35.6	43.5	44.3	0.0	0.0	0.0
0.0	0.0	0.0	0.4	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

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.118	4.686	4.686	7.957	90.0	90.0	90.0
DFT	29.121	4.679	4.679	7.982	90.0	90.0	90.0

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

1	2	3	4	5	6
41.3	47.4	39.7	0.0	0.0	0.0
47.4	41.3	39.7	0.0	0.0	0.0
39.7	39.7	60.1	0.0	0.0	0.0
0.0	0.0	0.0	-3.0	0.0	0.0
0.0	0.0	0.0	0.0	-3.0	0.0
0.0	0.0	0.0	0.0	0.0	21.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.78	6.854	6.854	5.659	90.0	90.0	120.0
DFT	28.793	6.841	6.841	5.683	90.0	90.0	120.0

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

1	2	3	4	5	6
57.6	34.3	28.4	0.0	0.0	0.1
34.3	57.6	28.4	0.0	0.0	0.0
28.4	28.4	49.9	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
0.1	0.0	0.0	0.0	0.0	11.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.763	6.877	6.877	11.235	90.0	90.0	120.0
DFT	28.97	6.879	6.879	11.312	90.0	90.0	120.0

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

1	2	3	4	5	6
63.1	44.3	25.9	0.0	0.0	0.0
44.3	63.1	25.9	0.0	0.0	0.0
25.9	25.9	52.4	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.459	3.678	10.986	10.895	90.0	90.0	90.0
DFT	24.593	3.663	11.076	10.911	90.0	90.0	90.0

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

1	2	3	4	5	6
67.4	39.3	19.1	0.0	0.0	0.0
39.3	51.6	27.0	0.0	0.0	0.0
19.1	27.0	82.3	0.0	0.0	0.0
0.0	0.0	0.0	20.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	26.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.303	9.026	9.026	3.597	90.0	90.0	90.0
DFT	29.512	7.877	7.877	4.756	90.0	90.0	90.0

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

1	2	3	4	5	6
58.4	34.8	40.7	0.0	0.0	11.7
34.8	58.4	40.7	0.0	0.0	-11.7
40.7	40.7	75.4	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
11.7	-11.7	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.554	5.918	5.918	9.32	90.0	90.0	120.0
DFT	23.607	5.92	5.92	9.333	90.0	90.0	120.0

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

1	2	3	4	5	6
85.9	61.9	54.7	0.0	0.0	0.0
61.9	85.9	54.7	0.0	0.0	0.0
54.7	54.7	114.9	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	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.117	5.853	5.853	8.529	90.0	90.0	120.0
DFT	28.116	5.854	5.854	8.527	90.0	90.0	120.0

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

1	2	3	4	5	6
63.4	48.3	29.7	0.0	0.0	0.0
48.3	63.4	29.7	0.0	0.0	0.0
29.7	29.7	72.6	0.0	0.0	0.0
0.0	0.0	0.0	-16.7	0.0	0.0
0.0	0.0	0.0	0.0	-16.7	0.0
0.0	0.0	0.0	0.0	0.0	7.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.834	7.727	7.727	7.727	90.0	90.0	90.0
DFT	28.775	7.722	7.722	7.722	90.0	90.0	90.0

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

1	2	3	4	5	6
27.8	53.8	53.8	0.0	0.0	0.0
53.8	27.8	53.8	0.0	0.0	0.0
53.8	53.8	27.8	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	13.2	0.0
0.0	0.0	0.0	0.0	0.0	13.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.754	5.404	5.404	6.585	90.0	90.0	120.0
DFT	27.806	5.412	5.412	6.577	90.0	90.0	120.0

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

1	2	3	4	5	6
59.0	50.6	19.2	0.0	0.0	0.0
50.6	59.0	19.2	0.0	0.0	0.0
19.2	19.2	82.5	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	1.6	0.0
0.0	0.0	0.0	0.0	0.0	4.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.921	4.873	4.873	4.873	90.0	90.0	90.0
DFT	28.866	4.869	4.869	4.869	90.0	90.0	90.0

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

1	2	3	4	5	6
44.7	43.2	43.2	0.0	0.0	0.0
43.2	44.7	43.2	0.0	0.0	0.0
43.2	43.2	44.7	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	0.0
0.0	0.0	0.0	0.0	21.2	0.0
0.0	0.0	0.0	0.0	0.0	21.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.091	3.386	3.386	10.514	90.0	90.0	120.0
DFT	26.154	3.394	3.394	10.488	90.0	90.0	120.0

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

1	2	3	4	5	6
50.7	30.0	29.0	0.0	0.0	0.0
30.0	50.7	29.0	0.0	0.0	0.0
29.0	29.0	76.2	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	10.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.864	4.35	4.35	9.666	90.0	90.0	90.0
DFT	22.943	4.474	4.474	9.171	90.0	90.0	90.0

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

1	2	3	4	5	6
33.2	60.9	66.5	0.0	0.0	0.0
60.9	33.2	66.5	0.0	0.0	0.0
66.5	66.5	115.3	0.0	0.0	0.0
0.0	0.0	0.0	-31.3	0.0	0.0
0.0	0.0	0.0	0.0	-31.3	0.0
0.0	0.0	0.0	0.0	0.0	28.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.886	7.861	7.861	4.513	90.0	90.0	90.0
DFT	27.768	7.96	7.96	4.383	90.0	90.0	90.0

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

1	2	3	4	5	6
72.7	61.1	49.8	0.0	0.0	0.0
61.1	72.7	49.8	0.0	0.0	0.0
49.8	49.8	64.4	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.406	8.508	5.889	6.872	90.0	90.0	98.09
DFT	32.86	6.442	6.442	10.972	90.0	90.0	120.0

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

1	2	3	4	5	6
54.6	22.2	30.5	0.0	0.0	2.3
22.2	51.5	27.4	0.0	0.0	2.2
30.5	27.4	64.3	0.0	0.0	6.2
0.0	0.0	0.0	4.7	1.7	0.0
0.0	0.0	0.0	1.7	8.2	0.0
2.3	2.2	6.2	0.0	0.0	2.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.842	6.803	5.906	6.55	85.14	119.77	101.82
DFT	24.22	5.638	5.638	7.919	90.0	90.0	120.0

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

1	2	3	4	5	6
59.8	48.6	44.9	1.2	1.1	3.9
48.6	67.0	45.1	1.0	-1.3	-0.4
44.9	45.1	62.4	1.1	4.4	3.3
1.2	1.0	1.1	6.2	3.9	0.8
1.1	-1.3	4.4	3.9	9.0	2.6
3.9	-0.4	3.3	0.8	2.6	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.9	7.455	7.455	7.455	90.0	90.0	90.0
DFT	25.823	7.448	7.448	7.448	90.0	90.0	90.0

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

1	2	3	4	5	6
39.4	56.4	56.4	0.0	0.0	0.0
56.4	39.4	56.4	0.0	0.0	0.0
56.4	56.4	39.4	0.0	0.0	0.0
0.0	0.0	0.0	-26.6	0.0	0.0
0.0	0.0	0.0	0.0	-26.6	0.0
0.0	0.0	0.0	0.0	0.0	-26.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.564	6.478	6.478	10.135	90.0	90.0	117.57
DFT	23.247	6.518	6.518	10.111	90.0	90.0	120.0

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

1	2	3	4	5	6
63.9	49.7	39.1	0.0	0.0	-6.1
49.7	53.4	37.2	0.0	0.0	-3.9
39.1	37.2	41.8	0.0	0.0	-1.8
0.0	0.0	0.0	7.9	-0.7	0.0
0.0	0.0	0.0	-0.7	8.6	0.0
-6.1	-3.9	-1.8	0.0	0.0	6.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.412	4.179	4.179	21.446	90.0	90.0	90.0
DFT	24.001	4.069	4.069	23.191	90.0	90.0	90.0

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

1	2	3	4	5	6
87.2	48.2	37.1	0.0	0.0	0.0
48.2	87.2	37.1	0.0	0.0	0.0
37.1	37.1	42.3	0.0	0.0	0.0
0.0	0.0	0.0	24.4	0.0	0.0
0.0	0.0	0.0	0.0	24.4	0.0
0.0	0.0	0.0	0.0	0.0	25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.057	3.426	3.426	4.439	90.0	90.0	90.0
DFT	25.877	3.473	3.473	4.29	90.0	90.0	90.0

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

1	2	3	4	5	6
70.6	45.5	40.5	0.0	0.0	0.0
45.5	70.6	40.5	0.0	0.0	0.0
40.5	40.5	55.3	0.0	0.0	0.0
0.0	0.0	0.0	21.0	0.0	0.0
0.0	0.0	0.0	0.0	21.0	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.71	7.136	7.136	7.136	90.0	90.0	90.0
DFT	22.704	7.135	7.135	7.135	90.0	90.0	90.0

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

1	2	3	4	5	6
35.2	56.7	56.7	0.0	0.0	0.0
56.7	35.2	56.7	0.0	0.0	0.0
56.7	56.7	35.2	0.0	0.0	0.0
0.0	0.0	0.0	-6.4	0.0	0.0
0.0	0.0	0.0	0.0	-6.4	0.0
0.0	0.0	0.0	0.0	0.0	-6.4