gtinv-431 (Cu-Au-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	Cu
0.25	-0.047	icsd-609153-10-[AlPt3]
0.25	-0.047	icsd-648572-10-[CuInPt2]
0.25	-0.047	icsd-69199-10-[U3Si]
0.25	-0.047	icsd-181127-01-[Auricupride-AuCu3]
0.25	-0.047	icsd-99787-01-[Fe3Pt]
0.5	-0.0616	icsd-102712-01-[CoU]
0.6667	-0.0466	icsd-58607-10-[Au2Ti]
0.6667	-0.0466	icsd-58471-01-[CuZr2]
0.6667	-0.0466	icsd-652553-10-[AlCr2-MoSi2]
1.0	0.0	Au

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]	-3.42488	-3.42484
icsd-105521-01-[Al5W]	-3.42102	-3.42095
icsd-609153-10-[AlPt3]	-3.42017	-3.42
icsd-648572-10-[CuInPt2]	-3.42016	-3.41983
icsd-181127-01-[Auricupride-AuCu3]	-3.42016	-3.41982
icsd-69199-10-[U3Si]	-3.42012	-3.42002
icsd-99787-01-[Fe3Pt]	-3.42011	-3.4198
icsd-643301-10-[Au3Cd]	-3.41687	-3.41697
icsd-416747-10-[Al3Zr]	-3.41687	-3.41697
icsd-640726-01-[CuSmP2]	-3.41687	-3.41696
icsd-420250-10-[LiPd2Tl]	-3.41664	-3.41636
icsd-105191-10-[Al3Ti]	-3.41664	-3.41636
icsd-649037-10-[Ni3Ti]	-3.41541	-3.41634
icsd-104506-10-[Ni3Sn]	-3.41394	-3.41379
icsd-260285-10-[UCl3]	-3.41391	-3.41396
icsd-150584-01-[Fe13Ge3]	-3.39159	-3.39314
icsd-155842-01-[Co5Fe11]	-3.38345	-3.38406
icsd-97006-01-[InMg2]	-3.3831	-3.38309
icsd-189695-10-[CuHg2Ti]	-3.37486	-3.37508
icsd-188260-01-[Heusler-AlCu2Mn]	-3.37486	-3.37508
icsd-58471-10-[CuZr2]	-3.36125	-3.36124
icsd-652553-01-[AlCr2-MoSi2]	-3.36125	-3.36124
icsd-58607-01-[Au2Ti]	-3.36125	-3.36123
icsd-103995-10-[Ga3Ti2]	-3.35455	-3.35446
icsd-105726-10-[Pd5Ti3]	-3.35025	-3.35
icsd-16504-10-[CrSi2]	-3.34784	-3.34779
icsd-629380-01-[Al3Os2]	-3.34376	-3.34372
icsd-58745-10-[Fe6Ge6Mg]	-3.34314	-3.34221
icsd-625334-10-[Laves(2H)-MgZn2]	-3.33367	-3.33342
icsd-167735-01-[Ru2B3]	-3.33287	-3.33235
icsd-16606-10-[Nb3Te4]	-3.32443	-3.32423
icsd-633467-01-[FeSe(tP2)]	-3.32129	-3.32147
icsd-108707-01-[HgMn]	-3.32129	-3.32148
icsd-59508-01-[AuCu]	-3.32128	-3.32147
icsd-106325-01-[BiIn]	-3.32105	-3.32117
icsd-42428-01-[Fe3Pt]	-3.32084	-3.32115
icsd-246555-01-[Co2Nd]	-3.31992	-3.31979
icsd-42773-01-[IrGe4]	-3.31715	-3.31781
icsd-629406-01-[Cu4Ti3]	-3.31503	-3.31601
icsd-650527-01-[CsCl]	-3.31439	-3.31457
icsd-102712-01-[CoU]	-3.3143	-3.31437
icsd-611176-10-[Fe2P]	-3.31181	-3.31212
icsd-105948-10-[InNi2]	-3.31032	-3.31008
icsd-161133-01-[Fe2Si(HT)]	-3.3103	-3.31004
icsd-105636-01-[PbU]	-3.30419	-3.30406
icsd-611457-01-[NbAs]	-3.30419	-3.30406
icsd-610464-01-[PbClF/Cu2Sb]	-3.29677	-3.29691
icsd-409859-01-[La2Sb]	-3.29646	-3.29661
icsd-659829-10-[Al2Li3]	-3.29387	-3.29477
icsd-69557-01-[CdI2(hP9)]	-3.28987	-3.28933
icsd-59586-10-[Pd5Th3]	-3.28951	-3.28936
icsd-639879-10-[In5In4]	-3.27215	-3.27273
icsd-639879-01-[In5In4]	-3.27138	-3.27187
icsd-629380-10-[Al3Os2]	-3.27044	-3.27013
icsd-629406-10-[Cu4Ti3]	-3.26125	-3.26057
icsd-635060-01-[Fersilicite-FeSi]	-3.25953	-3.25948
icsd-103995-01-[Ga3Ti2]	-3.25733	-3.25701
icsd-105726-01-[Pd5Ti3]	-3.25707	-3.25686
icsd-52294-01-[GeTe(supercell)]	-3.25278	-3.25232
icsd-639037-01-[HgIn]	-3.25278	-3.25231
icsd-659806-01-[GeTe(subcell)]	-3.25278	-3.25231
icsd-635642-10-[Hg5Mn2]	-3.2519	-3.2516
icsd-611618-01-[TiAs]	-3.24897	-3.24881
icsd-618702-01-[ScTe]	-3.24896	-3.24881
icsd-100654-01-[BiSe]	-3.24684	-3.24644
icsd-626692-01-[Nickeline-NiAs]	-3.24533	-3.24502
icsd-168897-01-[LaI]	-3.24533	-3.24502
icsd-618295-01-[MoC1-x]	-3.24219	-3.24211
icsd-644708-01-[WC]	-3.23967	-3.23967
icsd-659856-01-[LiPt]	-3.23966	-3.23966
icsd-58607-10-[Au2Ti]	-3.23525	-3.23521
icsd-652553-10-[AlCr2-MoSi2]	-3.23521	-3.23518
icsd-58471-01-[CuZr2]	-3.23512	-3.23511
icsd-59586-01-[Pd5Th3]	-3.23323	-3.23308
icsd-103775-01-[NaTl]	-3.23154	-3.23092
icsd-240119-01-[AlLi]	-3.23154	-3.2313
icsd-155842-10-[Co5Fe11]	-3.20932	-3.208
icsd-648748-01-[Pd4Se]	-3.19447	-3.19421
icsd-105948-01-[InNi2]	-3.19436	-3.1941
icsd-161133-10-[Fe2Si(HT)]	-3.19435	-3.1941
icsd-239-10-[Cu3Se2]	-3.19108	-3.19094
icsd-639227-10-[Si2U3]	-3.18623	-3.18654
icsd-69557-10-[CdI2(hP9)]	-3.18565	-3.18547
icsd-185626-10-[Al3Ni2]	-3.18529	-3.18496
icsd-16504-01-[CrSi2]	-3.18497	-3.18491
icsd-635642-01-[Hg5Mn2]	-3.18237	-3.18322
icsd-659829-01-[Al2Li3]	-3.181	-3.18585
icsd-639227-01-[Si2U3]	-3.18004	-3.17989
icsd-181127-10-[Auricupride-AuCu3]	-3.17939	-3.17884
icsd-99787-10-[Fe3Pt]	-3.17939	-3.17885
icsd-648572-01-[CuInPt2]	-3.17939	-3.17883
icsd-69199-01-[U3Si]	-3.17939	-3.17924
icsd-609153-01-[AlPt3]	-3.17939	-3.17914
icsd-640726-10-[CuSmP2]	-3.17726	-3.1764
icsd-416747-01-[Al3Zr]	-3.17726	-3.1764
icsd-643301-01-[Au3Cd]	-3.17721	-3.17638
icsd-420250-01-[LiPd2Tl]	-3.17522	-3.17484
icsd-105191-01-[Al3Ti]	-3.17522	-3.17484
icsd-649037-01-[Ni3Ti]	-3.17491	-3.17671
icsd-161109-01-[CoSn]	-3.1745	-3.17473
icsd-104506-01-[Ni3Sn]	-3.17367	-3.17411
icsd-260285-01-[UCl3]	-3.17367	-3.17414
icsd-611176-01-[Fe2P]	-3.16902	-3.17005
icsd-185626-01-[Al3Ni2]	-3.1678	-3.16791
icsd-5258-01-[FeSi2]	-3.1667	-3.16658
icsd-30446-01-[Fe2B]	-3.15656	-3.15662
icsd-239-01-[Cu3Se2]	-3.14935	-3.14917
icsd-107998-10-[MoNi4]	-3.14419	-3.14406
icsd-655706-01-[Cu2Te(HT)]	-3.14102	-3.14112
icsd-16606-01-[Nb3Te4]	-3.14078	-3.13764
icsd-188260-10-[Heusler-AlCu2Mn]	-3.13787	-3.13703
icsd-189695-01-[CuHg2Ti]	-3.13786	-3.13703
icsd-30446-10-[Fe2B]	-3.13465	-3.13456
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.12263	-3.12243
icsd-5258-10-[FeSi2]	-3.12107	-3.12087
icsd-106786-10-[Hg2Pt]	-3.11766	-3.11763
icsd-105521-10-[Al5W]	-3.11645	-3.11617
icsd-610464-10-[PbClF/Cu2Sb]	-3.11195	-3.11173
icsd-409859-10-[La2Sb]	-3.11141	-3.11131
icsd-150584-10-[Fe13Ge3]	-3.10548	-3.10671
icsd-73839-01-[Ni3S2]	-3.10161	-3.10092
icsd-106786-01-[Hg2Pt]	-3.09128	-3.0911
icsd-42773-10-[IrGe4]	-3.08876	-3.08525
icsd-248490-10-[Pt2Si]	-3.08662	-3.0862
icsd-638227-10-[Fluorite-CaF2]	-3.08662	-3.0862
icsd-169457-10-[ZrH2]	-3.08658	-3.08621
icsd-97006-10-[InMg2]	-3.08516	-3.08461
icsd-262070-01-[AlLi(hP8)]	-3.07233	-3.07252
icsd-248490-01-[Pt2Si]	-3.0711	-3.07103
icsd-638227-01-[Fluorite-CaF2]	-3.07109	-3.07112
icsd-169457-01-[ZrH2]	-3.07072	-3.07062
icsd-55492-01-[BaPt]	-3.0702	-3.06987
icsd-655706-10-[Cu2Te(HT)]	-3.04919	-3.04915
icsd-648748-10-[Pd4Se]	-3.04563	-3.04593
icsd-635208-10-[CoGa3]	-3.04287	-3.04884
icsd-181788-01-[NaCl]	-3.03313	-3.03342
icsd-42472-01-[CoO]	-3.03312	-3.03345
icsd-635208-01-[CoGa3]	-3.02442	-3.0253
icsd-73839-10-[Ni3S2]	-2.97546	-2.97518
icsd-167735-10-[Ru2B3]	-2.94015	-2.93987
icsd-424636-10-[MnGa4]	-2.93879	-2.93877
icsd-639148-10-[NiHg4]	-2.93879	-2.93877
icsd-108762-10-[Hg4Pt]	-2.93879	-2.93877
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.93663	-2.93674
icsd-58745-01-[Fe6Ge6Mg]	-2.92094	-2.9292
icsd-625334-01-[Laves(2H)-MgZn2]	-2.91923	-2.91895
icsd-246555-10-[Co2Nd]	-2.8909	-2.89074
icsd-424636-01-[MnGa4]	-2.83764	-2.83736
icsd-639148-01-[NiHg4]	-2.83764	-2.83736
icsd-108762-01-[Hg4Pt]	-2.83764	-2.83736

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.0	5.748	6.026	6.929	90.0	90.0	90.0
DFT	14.843	6.193	6.193	6.193	90.0	90.0	90.0

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

1	2	3	4	5	6
164.2	124.7	125.4	0.0	0.0	0.0
124.7	155.2	136.5	0.0	0.0	0.0
125.4	136.5	158.4	0.0	0.0	0.0
0.0	0.0	0.0	60.2	0.0	0.0
0.0	0.0	0.0	0.0	54.6	0.0
0.0	0.0	0.0	0.0	0.0	39.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.39	4.377	4.377	5.203	90.0	90.0	120.0
DFT	14.191	4.358	4.358	5.178	90.0	90.0	120.0

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

1	2	3	4	5	6
194.1	166.7	72.0	0.0	0.0	0.1
166.7	170.8	67.6	0.0	0.0	0.0
72.0	67.6	254.0	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
0.1	0.0	0.0	0.0	0.0	7.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.34	2.854	2.854	4.349	90.0	90.0	120.0
DFT	15.18	2.837	2.837	4.356	90.0	90.0	120.0

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

1	2	3	4	5	6
171.6	132.8	122.0	0.0	0.0	0.0
132.8	171.6	122.0	0.0	0.0	0.0
122.0	122.0	233.3	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	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.268	5.959	5.959	3.736	90.0	90.0	90.0
DFT	13.071	5.925	5.925	3.724	90.0	90.0	90.0

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

1	2	3	4	5	6
189.6	112.8	132.0	0.0	0.0	-15.3
112.8	189.6	132.0	0.0	0.0	15.3
132.0	132.0	170.3	0.0	0.0	0.0
0.0	0.0	0.0	60.6	0.0	0.0
0.0	0.0	0.0	0.0	60.6	0.0
-15.3	15.3	0.0	0.0	0.0	39.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.611	4.063	4.063	8.048	90.0	90.0	90.0
DFT	16.469	4.018	4.018	8.162	90.0	90.0	90.0

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

1	2	3	4	5	6
145.1	133.4	124.1	0.0	0.0	0.0
133.4	145.1	124.1	0.0	0.0	0.0
124.1	124.1	151.8	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	36.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.036	3.11	3.11	3.11	90.0	90.0	90.0
DFT	14.842	3.096	3.096	3.096	90.0	90.0	90.0

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

1	2	3	4	5	6
130.6	138.6	138.6	0.0	0.0	0.0
138.6	130.6	138.6	0.0	0.0	0.0
138.6	138.6	130.6	0.0	0.0	0.0
0.0	0.0	0.0	65.7	0.0	0.0
0.0	0.0	0.0	0.0	65.7	0.0
0.0	0.0	0.0	0.0	0.0	65.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.55	3.784	3.784	3.784	90.0	90.0	90.0
DFT	13.345	3.765	3.765	3.765	90.0	90.0	90.0

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

1	2	3	4	5	6
177.1	118.3	118.3	0.0	0.0	0.0
118.3	177.1	118.3	0.0	0.0	0.0
118.3	118.3	177.1	0.0	0.0	0.0
0.0	0.0	0.0	65.0	0.0	0.0
0.0	0.0	0.0	0.0	65.0	0.0
0.0	0.0	0.0	0.0	0.0	65.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.667	3.707	3.707	6.405	90.0	90.0	90.0
DFT	14.464	3.692	3.692	6.365	90.0	90.0	90.0

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

1	2	3	4	5	6
131.9	111.3	85.5	0.0	0.0	0.0
111.3	131.9	85.5	0.0	0.0	0.0
85.5	85.5	192.3	0.0	0.0	0.0
0.0	0.0	0.0	-52.4	0.0	0.0
0.0	0.0	0.0	0.0	-52.4	0.0
0.0	0.0	0.0	0.0	0.0	78.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.593	4.05	4.05	16.184	90.0	90.0	90.0
DFT	16.469	4.015	4.015	16.345	90.0	90.0	90.0

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

1	2	3	4	5	6
153.0	128.3	122.6	0.0	0.0	0.0
128.3	153.0	122.6	0.0	0.0	0.0
122.6	122.6	152.7	0.0	0.0	0.0
0.0	0.0	0.0	36.7	0.0	0.0
0.0	0.0	0.0	0.0	36.7	0.0
0.0	0.0	0.0	0.0	0.0	37.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.397	4.976	4.976	4.976	90.0	90.0	90.0
DFT	15.265	4.961	4.961	4.961	90.0	90.0	90.0

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

1	2	3	4	5	6
140.4	147.3	147.3	0.0	0.0	0.0
147.3	140.4	147.3	0.0	0.0	0.0
147.3	147.3	140.4	0.0	0.0	0.0
0.0	0.0	0.0	-3.5	0.0	0.0
0.0	0.0	0.0	0.0	-3.5	0.0
0.0	0.0	0.0	0.0	0.0	-3.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.018	8.649	6.229	2.787	90.0	90.0	90.0
DFT	15.548	6.988	6.988	3.184	90.0	90.0	90.0

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

1	2	3	4	5	6
194.7	109.8	115.1	0.0	0.0	0.0
109.8	153.4	96.3	0.0	0.0	0.0
115.1	96.3	183.1	0.0	0.0	0.0
0.0	0.0	0.0	29.3	0.0	0.0
0.0	0.0	0.0	0.0	43.8	0.0
0.0	0.0	0.0	0.0	0.0	30.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.57	5.346	5.346	4.387	90.0	90.0	120.0
DFT	13.35	5.322	5.322	4.355	90.0	90.0	120.0

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

1	2	3	4	5	6
202.5	123.3	99.3	0.0	0.0	0.0
123.3	202.5	99.3	0.0	0.0	0.0
99.3	99.3	223.7	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	0.0
0.0	0.0	0.0	0.0	30.6	0.0
0.0	0.0	0.0	0.0	0.0	39.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.393	2.823	13.732	7.613	90.0	90.0	90.0
DFT	16.24	2.817	13.661	7.595	90.0	90.0	90.0

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

1	2	3	4	5	6
193.4	105.3	108.2	0.0	0.0	0.0
105.3	185.0	121.8	0.0	0.0	0.0
108.2	121.8	192.6	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	-59.9	0.0
0.0	0.0	0.0	0.0	0.0	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.909	3.86	3.86	6.811	90.0	90.0	90.0
DFT	16.722	3.841	3.841	6.8	90.0	90.0	90.0

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

1	2	3	4	5	6
135.8	129.8	107.6	0.0	0.0	0.0
129.8	135.8	107.6	0.0	0.0	0.0
107.6	107.6	203.9	0.0	0.0	0.0
0.0	0.0	0.0	-577.5	0.0	0.0
0.0	0.0	0.0	0.0	-577.5	0.0
0.0	0.0	0.0	0.0	0.0	67.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.599	5.715	5.715	4.695	90.0	90.0	120.0
DFT	16.462	5.671	5.671	4.729	90.0	90.0	120.0

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

1	2	3	4	5	6
178.1	125.8	115.8	0.0	0.0	0.0
125.8	178.1	115.8	0.0	0.0	0.0
115.8	115.8	198.9	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	26.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.592	5.716	5.716	9.381	90.0	90.0	120.0
DFT	16.452	5.686	5.686	9.401	90.0	90.0	120.0

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

1	2	3	4	5	6
177.9	122.5	111.8	0.0	0.0	0.0
122.5	177.9	111.8	0.0	0.0	0.0
111.8	111.8	188.2	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	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.461	7.442	7.442	2.713	90.0	90.0	120.0
DFT	14.266	7.403	7.403	2.705	90.0	90.0	120.0

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

1	2	3	4	5	6
173.6	162.8	88.8	0.0	0.0	0.0
162.8	173.6	88.8	0.0	0.0	0.0
88.8	88.8	209.8	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	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.881	6.548	6.548	3.937	90.0	90.0	90.0
DFT	16.782	6.5	6.5	3.972	90.0	90.0	90.0

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

1	2	3	4	5	6
154.2	117.7	132.0	0.0	0.0	-2.9
117.7	154.2	132.0	0.0	0.0	2.9
132.0	132.0	141.8	0.0	0.0	0.0
0.0	0.0	0.0	37.1	0.0	0.0
0.0	0.0	0.0	0.0	37.1	0.0
-2.9	2.9	0.0	0.0	0.0	16.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.977	4.943	4.943	7.925	90.0	90.0	120.0
DFT	13.797	4.927	4.927	7.875	90.0	90.0	120.0

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

1	2	3	4	5	6
186.6	115.8	112.6	0.0	0.0	0.0
115.8	186.6	112.6	0.0	0.0	0.0
112.6	112.6	201.7	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	20.2	0.0
0.0	0.0	0.0	0.0	0.0	35.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.299	4.842	4.842	7.225	90.0	90.0	120.0
DFT	16.188	4.835	4.835	7.195	90.0	90.0	120.0

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

1	2	3	4	5	6
189.5	144.9	96.0	0.0	0.0	0.0
144.9	189.5	96.0	0.0	0.0	0.0
96.0	96.0	198.0	0.0	0.0	0.0
0.0	0.0	0.0	-20.6	0.0	0.0
0.0	0.0	0.0	0.0	-20.6	0.0
0.0	0.0	0.0	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.709	6.442	6.442	6.442	90.0	90.0	90.0
DFT	16.575	6.425	6.425	6.425	90.0	90.0	90.0

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

1	2	3	4	5	6
132.7	150.5	150.5	0.0	0.0	0.0
150.5	132.7	150.5	0.0	0.0	0.0
150.5	150.5	132.7	0.0	0.0	0.0
0.0	0.0	0.0	40.5	0.0	0.0
0.0	0.0	0.0	0.0	40.5	0.0
0.0	0.0	0.0	0.0	0.0	40.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.205	4.506	4.506	5.53	90.0	90.0	120.0
DFT	16.073	4.495	4.495	5.511	90.0	90.0	120.0

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

1	2	3	4	5	6
183.0	147.2	101.1	0.0	0.0	0.0
147.2	183.0	101.1	0.0	0.0	0.0
101.1	101.1	224.1	0.0	0.0	0.0
0.0	0.0	0.0	12.8	0.0	0.0
0.0	0.0	0.0	0.0	12.8	0.0
0.0	0.0	0.0	0.0	0.0	17.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.579	4.048	4.048	4.048	90.0	90.0	90.0
DFT	16.424	4.035	4.035	4.035	90.0	90.0	90.0

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

1	2	3	4	5	6
158.4	123.7	123.7	0.0	0.0	0.0
123.7	158.4	123.7	0.0	0.0	0.0
123.7	123.7	158.4	0.0	0.0	0.0
0.0	0.0	0.0	38.5	0.0	0.0
0.0	0.0	0.0	0.0	38.5	0.0
0.0	0.0	0.0	0.0	0.0	38.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.347	2.862	2.862	8.652	90.0	90.0	120.0
DFT	15.173	2.845	2.845	8.657	90.0	90.0	120.0

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

1	2	3	4	5	6
162.9	126.1	112.1	0.0	0.0	0.0
126.1	162.9	112.1	0.0	0.0	0.0
112.1	112.1	222.2	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	18.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.563	3.794	3.794	7.54	90.0	90.0	90.0
DFT	13.368	3.767	3.767	7.538	90.0	90.0	90.0

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

1	2	3	4	5	6
171.2	130.9	127.5	0.0	0.0	0.0
130.9	171.2	127.5	0.0	0.0	0.0
127.5	127.5	181.2	0.0	0.0	0.0
0.0	0.0	0.0	56.2	0.0	0.0
0.0	0.0	0.0	0.0	56.2	0.0
0.0	0.0	0.0	0.0	0.0	61.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.005	7.304	7.304	3.0	90.0	90.0	90.0
DFT	15.905	6.845	6.845	3.394	90.0	90.0	90.0

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

1	2	3	4	5	6
-153508.3	108.9	-132504.5	-66803.9	66803.9	15.6
108.9	153843.5	-848.9	-66803.9	66803.9	-12.3
-132504.5	-848.9	-152980.4	-76556.3	76556.3	0.0
-66803.9	-66803.9	-76556.3	43.6	0.0	0.0
66803.9	66803.9	76556.3	0.0	43.6	0.0
15.6	-12.3	0.0	0.0	0.0	14.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.109	4.092	6.407	7.78	90.0	90.0	108.62
DFT	18.927	5.417	5.417	8.939	90.0	90.0	120.0

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

1	2	3	4	5	6
158.5	117.7	127.3	0.0	0.0	0.0
117.7	159.3	124.5	0.0	0.0	0.0
127.3	124.5	156.0	0.0	0.0	0.0
0.0	0.0	0.0	43.0	0.0	0.0
0.0	0.0	0.0	0.0	43.5	0.0
0.0	0.0	0.0	0.0	0.0	28.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	14.244	4.641	4.641	6.874	90.0	90.0	120.0
DFT	14.022	4.619	4.619	6.831	90.0	90.0	120.0

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

1	2	3	4	5	6
210.9	131.8	93.2	0.0	0.0	0.0
131.8	210.9	93.2	0.0	0.0	0.0
93.2	93.2	221.8	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	39.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.359	6.264	6.264	6.264	90.0	90.0	90.0
DFT	15.21	6.243	6.243	6.243	90.0	90.0	90.0

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

1	2	3	4	5	6
125.4	149.3	149.3	0.0	0.0	0.0
149.3	125.4	149.3	0.0	0.0	0.0
149.3	149.3	125.4	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 (Ni3Ti(D024)(x=0.25))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.563	5.35	5.35	8.756	90.0	90.0	120.0
DFT	13.351	5.318	5.318	8.721	90.0	90.0	120.0

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

1	2	3	4	5	6
204.1	118.3	97.0	0.0	0.0	0.0
118.3	204.1	97.0	0.0	0.0	0.0
97.0	97.0	218.8	0.0	0.0	0.0
0.0	0.0	0.0	34.7	0.0	0.0
0.0	0.0	0.0	0.0	34.7	0.0
0.0	0.0	0.0	0.0	0.0	42.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.563	3.785	3.785	15.149	90.0	90.0	90.0
DFT	13.363	3.765	3.765	15.086	90.0	90.0	90.0

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

1	2	3	4	5	6
174.4	124.8	121.4	0.0	0.0	0.0
124.8	174.4	121.4	0.0	0.0	0.0
121.4	121.4	176.6	0.0	0.0	0.0
0.0	0.0	0.0	58.7	0.0	0.0
0.0	0.0	0.0	0.0	58.7	0.0
0.0	0.0	0.0	0.0	0.0	63.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	15.021	2.888	2.888	3.602	90.0	90.0	90.0
DFT	14.858	2.853	2.853	3.651	90.0	90.0	90.0

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

1	2	3	4	5	6
168.5	116.7	129.3	0.0	0.0	0.0
116.7	168.5	129.3	0.0	0.0	0.0
129.3	129.3	146.0	0.0	0.0	0.0
0.0	0.0	0.0	58.0	0.0	0.0
0.0	0.0	0.0	0.0	58.0	0.0
0.0	0.0	0.0	0.0	0.0	37.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	13.658	6.023	6.023	6.023	90.0	90.0	90.0
DFT	13.45	5.993	5.993	5.993	90.0	90.0	90.0

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

1	2	3	4	5	6
125.2	144.6	144.6	0.0	0.0	0.0
144.6	125.2	144.6	0.0	0.0	0.0
144.6	144.6	125.2	0.0	0.0	0.0
0.0	0.0	0.0	63.4	0.0	0.0
0.0	0.0	0.0	0.0	63.4	0.0
0.0	0.0	0.0	0.0	0.0	63.4