gtinv-827 (Li-Ag-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	Li
0.2	-0.1297	icsd-107998-01-[MoNi4]
0.2	-0.1297	icsd-42773-01-[IrGe4]
0.25	-0.1584	icsd-105191-10-[Al3Ti]
0.25	-0.1584	icsd-420250-10-[LiPd2Tl]
0.4	-0.2055	icsd-659829-10-[Al2Li3]
0.4	-0.2055	icsd-73839-01-[Ni3S2]
0.4444	-0.2137	icsd-639879-01-[In5In4]
0.5	-0.2231	icsd-42428-01-[Fe3Pt]
0.5	-0.2231	icsd-102712-01-[CoU]
0.5	-0.2231	icsd-108707-01-[HgMn]
0.5	-0.2231	icsd-633467-01-[FeSe(tP2)]
0.5	-0.2231	icsd-59508-01-[AuCu]
0.5	-0.2231	icsd-106325-01-[BiIn]
0.5	-0.2231	icsd-650527-01-[CsCl]
0.5	-0.2231	icsd-55492-01-[BaPt]
0.6	-0.1975	icsd-659829-01-[Al2Li3]
0.6	-0.1975	icsd-73839-10-[Ni3S2]
0.75	-0.1515	icsd-105191-01-[Al3Ti]
0.75	-0.1515	icsd-420250-01-[LiPd2Tl]
0.8	-0.1229	icsd-107998-10-[MoNi4]
1.0	0.0	Ag

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-105521-10-[Al5W]	-2.47451	-2.47525
icsd-107998-10-[MoNi4]	-2.46686	-2.46629
icsd-97006-10-[InMg2]	-2.46539	-2.46678
icsd-420250-01-[LiPd2Tl]	-2.44922	-2.44907
icsd-105191-01-[Al3Ti]	-2.44922	-2.44907
icsd-643301-01-[Au3Cd]	-2.44698	-2.44778
icsd-640726-10-[CuSmP2]	-2.44698	-2.44778
icsd-416747-01-[Al3Zr]	-2.44698	-2.44778
icsd-649037-01-[Ni3Ti]	-2.44602	-2.44502
icsd-181127-10-[Auricupride-AuCu3]	-2.44441	-2.44412
icsd-99787-10-[Fe3Pt]	-2.44441	-2.44412
icsd-648572-01-[CuInPt2]	-2.44441	-2.44412
icsd-609153-01-[AlPt3]	-2.4444	-2.44443
icsd-69199-01-[U3Si]	-2.4444	-2.44453
icsd-104506-01-[Ni3Sn]	-2.44284	-2.44364
icsd-260285-01-[UCl3]	-2.44283	-2.44332
icsd-150584-10-[Fe13Ge3]	-2.44213	-2.4426
icsd-189695-01-[CuHg2Ti]	-2.42659	-2.42547
icsd-188260-10-[Heusler-AlCu2Mn]	-2.42659	-2.42547
icsd-155842-10-[Co5Fe11]	-2.40454	-2.40359
icsd-58745-01-[Fe6Ge6Mg]	-2.40224	-2.40421
icsd-161133-10-[Fe2Si(HT)]	-2.38892	-2.38876
icsd-105948-01-[InNi2]	-2.38892	-2.38877
icsd-42773-10-[IrGe4]	-2.37682	-2.37321
icsd-16504-01-[CrSi2]	-2.37159	-2.37043
icsd-58607-10-[Au2Ti]	-2.361	-2.36111
icsd-652553-10-[AlCr2-MoSi2]	-2.36097	-2.3611
icsd-58471-01-[CuZr2]	-2.36092	-2.36106
icsd-105726-01-[Pd5Ti3]	-2.35586	-2.3555
icsd-103995-01-[Ga3Ti2]	-2.34826	-2.34782
icsd-611176-01-[Fe2P]	-2.34415	-2.35047
icsd-629380-10-[Al3Os2]	-2.34155	-2.34166
icsd-659829-01-[Al2Li3]	-2.33694	-2.33653
icsd-648748-10-[Pd4Se]	-2.334	-2.3337
icsd-69557-10-[CdI2(hP9)]	-2.33302	-2.33295
icsd-59586-01-[Pd5Th3]	-2.32607	-2.32445
icsd-639879-10-[In5In4]	-2.31881	-2.31922
icsd-246555-10-[Co2Nd]	-2.31427	-2.31418
icsd-625334-01-[Laves(2H)-MgZn2]	-2.30853	-2.30848
icsd-635642-01-[Hg5Mn2]	-2.29891	-2.2975
icsd-610464-10-[PbClF/Cu2Sb]	-2.29487	-2.29465
icsd-650527-01-[CsCl]	-2.29069	-2.29082
icsd-106325-01-[BiIn]	-2.29064	-2.29091
icsd-59508-01-[AuCu]	-2.29058	-2.29071
icsd-108707-01-[HgMn]	-2.29058	-2.29071
icsd-633467-01-[FeSe(tP2)]	-2.29057	-2.2907
icsd-102712-01-[CoU]	-2.29056	-2.29072
icsd-42428-01-[Fe3Pt]	-2.29049	-2.29061
icsd-611457-01-[NbAs]	-2.29046	-2.29022
icsd-105636-01-[PbU]	-2.29027	-2.29025
icsd-409859-10-[La2Sb]	-2.28798	-2.28821
icsd-629406-10-[Cu4Ti3]	-2.28617	-2.28424
icsd-30446-01-[Fe2B]	-2.2779	-2.27796
icsd-639227-10-[Si2U3]	-2.27502	-2.27561
icsd-240119-01-[AlLi]	-2.26733	-2.26721
icsd-103775-01-[NaTl]	-2.26732	-2.26709
icsd-5258-01-[FeSi2]	-2.25699	-2.25688
icsd-618295-01-[MoC1-x]	-2.2547	-2.25467
icsd-635060-01-[Fersilicite-FeSi]	-2.25323	-2.2546
icsd-659856-01-[LiPt]	-2.23187	-2.23214
icsd-644708-01-[WC]	-2.23187	-2.23213
icsd-659806-01-[GeTe(subcell)]	-2.2313	-2.2317
icsd-639037-01-[HgIn]	-2.2313	-2.2317
icsd-52294-01-[GeTe(supercell)]	-2.2313	-2.2317
icsd-618702-01-[ScTe]	-2.23073	-2.23111
icsd-611618-01-[TiAs]	-2.23071	-2.23109
icsd-168897-01-[LaI]	-2.23011	-2.23043
icsd-626692-01-[Nickeline-NiAs]	-2.23011	-2.23043
icsd-655706-10-[Cu2Te(HT)]	-2.22594	-2.22517
icsd-635208-10-[CoGa3]	-2.22117	-2.22462
icsd-639879-01-[In5In4]	-2.2142	-2.21397
icsd-100654-01-[BiSe]	-2.20698	-2.207
icsd-185626-10-[Al3Ni2]	-2.19677	-2.19629
icsd-16606-10-[Nb3Te4]	-2.19222	-2.1873
icsd-106786-10-[Hg2Pt]	-2.18432	-2.18423
icsd-167735-10-[Ru2B3]	-2.18045	-2.18039
icsd-629380-01-[Al3Os2]	-2.17313	-2.17346
icsd-103995-10-[Ga3Ti2]	-2.16934	-2.16969
icsd-239-10-[Cu3Se2]	-2.1677	-2.1676
icsd-659829-10-[Al2Li3]	-2.16671	-2.16498
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.1631	-2.16265
icsd-629406-01-[Cu4Ti3]	-2.16285	-2.16423
icsd-262070-01-[AlLi(hP8)]	-2.15575	-2.15583
icsd-248490-10-[Pt2Si]	-2.14429	-2.1442
icsd-169457-10-[ZrH2]	-2.14429	-2.14413
icsd-638227-10-[Fluorite-CaF2]	-2.14424	-2.14417
icsd-59586-10-[Pd5Th3]	-2.14313	-2.14428
icsd-105726-10-[Pd5Ti3]	-2.14255	-2.14278
icsd-16606-01-[Nb3Te4]	-2.13935	-2.13925
icsd-639227-01-[Si2U3]	-2.13734	-2.13707
icsd-73839-10-[Ni3S2]	-2.11909	-2.12047
icsd-55492-01-[BaPt]	-2.0969	-2.09666
icsd-185626-01-[Al3Ni2]	-2.09614	-2.09554
icsd-58607-01-[Au2Ti]	-2.09243	-2.09255
icsd-58471-10-[CuZr2]	-2.09231	-2.09248
icsd-652553-01-[AlCr2-MoSi2]	-2.09231	-2.09247
icsd-639148-10-[NiHg4]	-2.09046	-2.09052
icsd-108762-10-[Hg4Pt]	-2.09046	-2.09052
icsd-424636-10-[MnGa4]	-2.09046	-2.09052
icsd-611176-10-[Fe2P]	-2.08659	-2.08447
icsd-16504-10-[CrSi2]	-2.08568	-2.08614
icsd-105948-10-[InNi2]	-2.07415	-2.07468
icsd-161133-01-[Fe2Si(HT)]	-2.07415	-2.07469
icsd-30446-10-[Fe2B]	-2.06675	-2.06702
icsd-155842-01-[Co5Fe11]	-2.05143	-2.05485
icsd-239-01-[Cu3Se2]	-2.04501	-2.0452
icsd-42472-01-[CoO]	-2.03393	-2.03389
icsd-181788-01-[NaCl]	-2.03376	-2.03388
icsd-610464-01-[PbClF/Cu2Sb]	-2.0277	-2.02776
icsd-409859-01-[La2Sb]	-2.02274	-2.02281
icsd-69557-01-[CdI2(hP9)]	-2.022	-2.02237
icsd-5258-10-[FeSi2]	-2.01918	-2.01921
icsd-635642-10-[Hg5Mn2]	-2.01316	-2.01277
icsd-105191-10-[Al3Ti]	-1.99554	-1.99512
icsd-420250-10-[LiPd2Tl]	-1.99554	-1.99512
icsd-188260-01-[Heusler-AlCu2Mn]	-1.99466	-1.99515
icsd-189695-10-[CuHg2Ti]	-1.99466	-1.99515
icsd-106786-01-[Hg2Pt]	-1.99317	-1.9936
icsd-260285-10-[UCl3]	-1.99031	-1.98957
icsd-104506-10-[Ni3Sn]	-1.9903	-1.98949
icsd-649037-10-[Ni3Ti]	-1.98897	-1.98547
icsd-416747-10-[Al3Zr]	-1.98786	-1.98826
icsd-640726-01-[CuSmP2]	-1.98786	-1.98826
icsd-643301-10-[Au3Cd]	-1.98786	-1.98826
icsd-181127-01-[Auricupride-AuCu3]	-1.98101	-1.98094
icsd-648572-10-[CuInPt2]	-1.98101	-1.98094
icsd-609153-10-[AlPt3]	-1.98101	-1.98109
icsd-99787-01-[Fe3Pt]	-1.981	-1.98093
icsd-69199-10-[U3Si]	-1.9809	-1.98102
icsd-625334-10-[Laves(2H)-MgZn2]	-1.9745	-1.97446
icsd-655706-01-[Cu2Te(HT)]	-1.97022	-1.97023
icsd-161109-01-[CoSn]	-1.95662	-1.95411
icsd-246555-01-[Co2Nd]	-1.94375	-1.94369
icsd-73839-01-[Ni3S2]	-1.93654	-1.93608
icsd-248490-01-[Pt2Si]	-1.92598	-1.92599
icsd-638227-01-[Fluorite-CaF2]	-1.92597	-1.92596
icsd-169457-01-[ZrH2]	-1.92597	-1.92599
icsd-107998-01-[MoNi4]	-1.92048	-1.92026
icsd-635208-01-[CoGa3]	-1.90466	-1.90209
icsd-150584-01-[Fe13Ge3]	-1.89321	-1.89309
icsd-648748-01-[Pd4Se]	-1.87259	-1.87321
icsd-42773-01-[IrGe4]	-1.86132	-1.8635
icsd-105521-01-[Al5W]	-1.86118	-1.86051
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.85537	-1.85549
icsd-167735-01-[Ru2B3]	-1.85513	-1.85514
icsd-97006-01-[InMg2]	-1.76023	-1.76055
icsd-424636-01-[MnGa4]	-1.75765	-1.7574
icsd-108762-01-[Hg4Pt]	-1.75765	-1.7574
icsd-639148-01-[NiHg4]	-1.75765	-1.7574
icsd-58745-10-[Fe6Ge6Mg]	-1.60774	-1.61293

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.097	6.362	6.362	6.362	90.0	90.0	90.0
DFT	15.981	6.347	6.347	6.347	90.0	90.0	90.0

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

1	2	3	4	5	6
45.7	39.8	39.8	0.0	0.0	0.0
39.8	45.7	39.8	0.0	0.0	0.0
39.8	39.8	45.7	0.0	0.0	0.0
0.0	0.0	0.0	29.8	0.0	0.0
0.0	0.0	0.0	0.0	29.8	0.0
0.0	0.0	0.0	0.0	0.0	29.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.127	4.625	4.625	5.547	90.0	90.0	120.0
DFT	16.98	4.614	4.614	5.527	90.0	90.0	120.0

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

1	2	3	4	5	6
50.4	27.5	9.7	0.0	0.0	0.0
27.5	50.4	9.7	0.0	0.0	0.0
9.7	9.7	49.4	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	11.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.735	2.942	2.942	4.466	90.0	90.0	120.0
DFT	16.684	2.945	2.945	4.443	90.0	90.0	120.0

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

1	2	3	4	5	6
68.8	49.3	23.5	0.0	0.0	0.0
49.3	68.8	23.5	0.0	0.0	0.0
23.5	23.5	71.9	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	9.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.53	6.436	6.436	4.232	90.0	90.0	90.0
DFT	17.46	6.456	6.456	4.189	90.0	90.0	90.0

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

1	2	3	4	5	6
34.9	17.9	20.7	0.0	0.0	-7.6
17.9	34.9	20.7	0.0	0.0	7.6
20.7	20.7	36.0	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
-7.6	7.6	0.0	0.0	0.0	11.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.139	4.112	4.112	8.11	90.0	90.0	90.0
DFT	17.059	4.082	4.082	8.19	90.0	90.0	90.0

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

1	2	3	4	5	6
82.9	59.2	60.8	0.0	0.0	0.0
59.2	82.9	60.8	0.0	0.0	0.0
60.8	60.8	87.2	0.0	0.0	0.0
0.0	0.0	0.0	36.0	0.0	0.0
0.0	0.0	0.0	0.0	36.0	0.0
0.0	0.0	0.0	0.0	0.0	33.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.097	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
45.7	39.8	39.8	0.0	0.0	0.0
39.8	45.7	39.8	0.0	0.0	0.0
39.8	39.8	45.7	0.0	0.0	0.0
0.0	0.0	0.0	29.8	0.0	0.0
0.0	0.0	0.0	0.0	29.8	0.0
0.0	0.0	0.0	0.0	0.0	29.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.101	4.09	4.09	4.09	90.0	90.0	90.0
DFT	17.076	4.088	4.088	4.088	90.0	90.0	90.0

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

1	2	3	4	5	6
29.8	17.2	17.2	0.0	0.0	0.0
17.2	29.8	17.2	0.0	0.0	0.0
17.2	17.2	29.8	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	15.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.196	3.867	3.867	7.299	90.0	90.0	90.0
DFT	18.06	3.871	3.871	7.23	90.0	90.0	90.0

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

1	2	3	4	5	6
25.0	33.1	21.5	0.0	0.0	0.0
33.1	25.0	21.5	0.0	0.0	0.0
21.5	21.5	47.8	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	25.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.16	4.107	4.107	16.281	90.0	90.0	90.0
DFT	17.083	4.089	4.089	16.345	90.0	90.0	90.0

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

1	2	3	4	5	6
82.0	57.9	60.1	0.0	0.0	0.0
57.9	82.0	60.1	0.0	0.0	0.0
60.1	60.1	83.9	0.0	0.0	0.0
0.0	0.0	0.0	36.3	0.0	0.0
0.0	0.0	0.0	0.0	36.3	0.0
0.0	0.0	0.0	0.0	0.0	33.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.402	5.082	5.082	5.082	90.0	90.0	90.0
DFT	16.411	5.082	5.082	5.082	90.0	90.0	90.0

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

1	2	3	4	5	6
47.1	36.3	36.3	0.0	0.0	0.0
36.3	47.1	36.3	0.0	0.0	0.0
36.3	36.3	47.1	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	10.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.6	7.616	7.616	3.034	90.0	90.0	90.0
DFT	17.542	7.636	7.636	3.009	90.0	90.0	90.0

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

1	2	3	4	5	6
46.4	24.1	24.4	0.0	0.0	0.0
24.1	46.4	24.4	0.0	0.0	0.0
24.4	24.4	42.0	0.0	0.0	0.0
0.0	0.0	0.0	17.0	0.0	0.0
0.0	0.0	0.0	0.0	17.0	0.0
0.0	0.0	0.0	0.0	0.0	13.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.17	5.814	5.814	4.692	90.0	90.0	120.0
DFT	17.107	5.792	5.792	4.71	90.0	90.0	120.0

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

1	2	3	4	5	6
39.4	20.1	15.6	0.0	0.0	0.0
20.1	39.4	15.6	0.0	0.0	0.0
15.6	15.6	51.8	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	0.0
0.0	0.0	0.0	0.0	0.0	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.197	2.881	13.803	7.783	90.0	90.0	90.0
DFT	17.183	2.867	13.827	7.801	90.0	90.0	90.0

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

1	2	3	4	5	6
98.3	36.6	29.6	0.0	0.0	0.0
36.6	89.7	39.1	0.0	0.0	0.0
29.6	39.1	78.0	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	11.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.689	3.953	3.953	6.793	90.0	90.0	90.0
DFT	17.472	3.93	3.93	6.789	90.0	90.0	90.0

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

1	2	3	4	5	6
43.6	34.9	22.0	0.0	0.0	0.0
34.9	43.6	22.0	0.0	0.0	0.0
22.0	22.0	80.9	0.0	0.0	0.0
0.0	0.0	0.0	-133.0	0.0	0.0
0.0	0.0	0.0	0.0	-133.0	0.0
0.0	0.0	0.0	0.0	0.0	44.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.163	5.772	5.772	4.759	90.0	90.0	120.0
DFT	17.113	5.768	5.768	4.752	90.0	90.0	120.0

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

1	2	3	4	5	6
102.7	57.6	41.4	0.0	0.0	0.0
57.6	102.7	41.4	0.0	0.0	0.0
41.4	41.4	113.1	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.134	5.782	5.782	9.47	90.0	90.0	120.0
DFT	17.053	5.769	5.769	9.468	90.0	90.0	120.0

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

1	2	3	4	5	6
102.2	56.6	43.4	0.0	0.0	0.0
56.6	102.2	43.4	0.0	0.0	0.0
43.4	43.4	115.6	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.049	7.863	7.863	2.866	90.0	90.0	120.0
DFT	16.965	7.865	7.865	2.85	90.0	90.0	120.0

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

1	2	3	4	5	6
50.4	20.2	14.1	0.0	0.0	0.0
20.2	50.4	14.1	0.0	0.0	0.0
14.1	14.1	55.8	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	0.8	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.357	6.498	6.498	4.111	90.0	90.0	90.0
DFT	17.286	6.503	6.503	4.087	90.0	90.0	90.0

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

1	2	3	4	5	6
98.8	57.7	65.5	0.0	0.0	-11.7
57.7	98.8	65.5	0.0	0.0	11.7
65.5	65.5	90.4	0.0	0.0	0.0
0.0	0.0	0.0	36.3	0.0	0.0
0.0	0.0	0.0	0.0	36.3	0.0
-11.7	11.7	0.0	0.0	0.0	27.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.886	5.211	5.211	8.106	90.0	90.0	120.0
DFT	15.826	5.208	5.208	8.086	90.0	90.0	120.0

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

1	2	3	4	5	6
-22915.8	-11444.6	-171163.8	0.0	0.0	11479.2
-11444.6	34.9	30.6	0.0	0.0	11479.2
-171163.8	30.6	75.4	0.0	0.0	171191.7
0.0	0.0	0.0	7.1	0.0	0.0
0.0	0.0	0.0	0.0	24.0	0.0
11479.2	11479.2	171191.7	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.117	4.953	4.953	7.25	90.0	90.0	120.0
DFT	17.021	4.957	4.957	7.198	90.0	90.0	120.0

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

1	2	3	4	5	6
94.5	54.8	32.0	0.0	0.0	0.0
54.8	94.5	32.0	0.0	0.0	0.0
32.0	32.0	108.8	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	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.319	6.52	6.52	6.52	90.0	90.0	90.0
DFT	17.297	6.517	6.517	6.517	90.0	90.0	90.0

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

1	2	3	4	5	6
59.1	67.5	67.5	0.0	0.0	0.0
67.5	59.1	67.5	0.0	0.0	0.0
67.5	67.5	59.1	0.0	0.0	0.0
0.0	0.0	0.0	32.3	0.0	0.0
0.0	0.0	0.0	0.0	32.3	0.0
0.0	0.0	0.0	0.0	0.0	32.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.728	4.553	4.553	5.592	90.0	90.0	120.0
DFT	16.74	4.552	4.552	5.596	90.0	90.0	120.0

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

1	2	3	4	5	6
89.0	46.8	29.9	0.0	0.0	0.0
46.8	89.0	29.9	0.0	0.0	0.0
29.9	29.9	122.3	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	0.0
0.0	0.0	0.0	0.0	0.0	21.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.122	4.091	4.091	4.091	90.0	90.0	90.0
DFT	17.084	4.088	4.088	4.088	90.0	90.0	90.0

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

1	2	3	4	5	6
81.3	57.5	57.5	0.0	0.0	0.0
57.5	81.3	57.5	0.0	0.0	0.0
57.5	57.5	81.3	0.0	0.0	0.0
0.0	0.0	0.0	35.6	0.0	0.0
0.0	0.0	0.0	0.0	35.6	0.0
0.0	0.0	0.0	0.0	0.0	35.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.804	2.941	2.941	8.975	90.0	90.0	120.0
DFT	16.687	2.943	2.943	8.897	90.0	90.0	120.0

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

1	2	3	4	5	6
71.1	49.2	24.2	0.0	0.0	0.0
49.2	71.1	24.2	0.0	0.0	0.0
24.2	24.2	71.5	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	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.866	4.199	4.199	7.651	90.0	90.0	90.0
DFT	16.826	4.199	4.199	7.634	90.0	90.0	90.0

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

1	2	3	4	5	6
35.2	15.4	24.8	0.0	0.0	0.0
15.4	35.2	24.8	0.0	0.0	0.0
24.8	24.8	32.0	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	11.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.399	7.417	7.417	2.981	90.0	90.0	90.0
DFT	16.354	7.401	7.401	2.986	90.0	90.0	90.0

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

1	2	3	4	5	6
41.1	51.6	37.9	0.0	0.0	0.0
51.6	48.7	41.3	0.0	0.0	0.0
37.9	41.3	75.6	0.0	0.0	0.0
0.0	0.0	0.0	20.7	0.0	0.0
0.0	0.0	0.0	0.0	20.7	0.0
0.0	0.0	0.0	0.0	0.0	10.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.75	5.539	5.539	8.921	90.0	90.0	120.0
DFT	19.77	5.538	5.538	8.932	90.0	90.0	120.0

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

1	2	3	4	5	6
75.9	-31996.2	34.9	0.0	0.0	-0.5
-31996.2	-72220.9	-42334.1	0.0	0.0	-3559.4
34.9	-42334.1	89.0	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	1.3	0.0
-0.5	-3559.4	0.0	0.0	0.0	17.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.328	4.879	4.879	7.128	90.0	90.0	120.0
DFT	16.462	4.902	4.902	7.12	90.0	90.0	120.0

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

1	2	3	4	5	6
57.1	23.5	10.3	0.0	0.0	0.0
23.5	57.1	10.3	0.0	0.0	0.0
10.3	10.3	61.1	0.0	0.0	0.0
0.0	0.0	0.0	-14.8	0.0	0.0
0.0	0.0	0.0	0.0	-14.8	0.0
0.0	0.0	0.0	0.0	0.0	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.065	6.487	6.487	6.487	90.0	90.0	90.0
DFT	16.982	6.477	6.477	6.477	90.0	90.0	90.0

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

1	2	3	4	5	6
41.0	45.7	45.7	0.0	0.0	0.0
45.7	41.0	45.7	0.0	0.0	0.0
45.7	45.7	41.0	0.0	0.0	0.0
0.0	0.0	0.0	25.2	0.0	0.0
0.0	0.0	0.0	0.0	25.2	0.0
0.0	0.0	0.0	0.0	0.0	25.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.147	5.809	5.809	9.387	90.0	90.0	120.0
DFT	17.047	5.784	5.784	9.412	90.0	90.0	120.0

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

1	2	3	4	5	6
41.0	19.9	16.5	0.0	0.0	0.0
19.9	41.0	16.5	0.0	0.0	0.0
16.5	16.5	53.1	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	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.978	4.135	4.135	15.89	90.0	90.0	90.0
DFT	16.888	4.115	4.115	15.959	90.0	90.0	90.0

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

1	2	3	4	5	6
32.8	17.0	20.0	0.0	0.0	0.0
17.0	32.8	20.0	0.0	0.0	0.0
20.0	20.0	29.0	0.0	0.0	0.0
0.0	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	17.1	0.0
0.0	0.0	0.0	0.0	0.0	14.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.097	3.181	3.181	3.181	90.0	90.0	90.0
DFT	16.042	3.199	3.199	3.135	90.0	90.0	90.0

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

1	2	3	4	5	6
45.7	39.8	39.8	0.0	0.0	0.0
39.8	45.7	39.8	0.0	0.0	0.0
39.8	39.8	45.7	0.0	0.0	0.0
0.0	0.0	0.0	29.8	0.0	0.0
0.0	0.0	0.0	0.0	29.8	0.0
0.0	0.0	0.0	0.0	0.0	29.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.251	6.511	6.511	6.511	90.0	90.0	90.0
DFT	16.942	6.472	6.472	6.472	90.0	90.0	90.0

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

1	2	3	4	5	6
28.2	26.2	26.2	0.0	0.0	0.0
26.2	28.2	26.2	0.0	0.0	0.0
26.2	26.2	28.2	0.0	0.0	0.0
0.0	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	17.1	0.0
0.0	0.0	0.0	0.0	0.0	17.1