gtinv-257 (K-Cu-2022-10-13)

Energy distribution

Convex hull (formation energy)

Stable structures

Convex hull (formation energy)

Composition	Formation energy (eV/atom)	Structure
0.0	0.0	K
1.0	0.0	Cu

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]	-3.07746	-3.0774
icsd-97006-10-[InMg2]	-2.81623	-2.8162
icsd-42773-10-[IrGe4]	-2.68155	-2.68106
icsd-107998-10-[MoNi4]	-2.64135	-2.64123
icsd-105521-10-[Al5W]	-2.4998	-2.49967
icsd-150584-10-[Fe13Ge3]	-2.48545	-2.48531
icsd-260285-01-[UCl3]	-2.47896	-2.47922
icsd-104506-01-[Ni3Sn]	-2.47849	-2.47873
icsd-167735-10-[Ru2B3]	-2.43475	-2.43442
icsd-416747-01-[Al3Zr]	-2.41624	-2.41567
icsd-640726-10-[CuSmP2]	-2.41605	-2.41574
icsd-643301-01-[Au3Cd]	-2.41594	-2.41559
icsd-649037-01-[Ni3Ti]	-2.34666	-2.34685
icsd-610464-10-[PbClF/Cu2Sb]	-2.30451	-2.30422
icsd-409859-10-[La2Sb]	-2.29828	-2.298
icsd-648748-10-[Pd4Se]	-2.28627	-2.28634
icsd-169457-10-[ZrH2]	-2.26297	-2.26288
icsd-58607-10-[Au2Ti]	-2.25874	-2.25844
icsd-652553-10-[AlCr2-MoSi2]	-2.25865	-2.25837
icsd-58471-01-[CuZr2]	-2.25753	-2.25722
icsd-625334-01-[Laves(2H)-MgZn2]	-2.25694	-2.25686
icsd-246555-10-[Co2Nd]	-2.227	-2.22692
icsd-69557-10-[CdI2(hP9)]	-2.17931	-2.1794
icsd-611176-01-[Fe2P]	-2.16913	-2.16942
icsd-155842-10-[Co5Fe11]	-2.1669	-2.16637
icsd-16504-01-[CrSi2]	-2.16521	-2.16505
icsd-655706-10-[Cu2Te(HT)]	-2.16149	-2.1614
icsd-59586-01-[Pd5Th3]	-2.13721	-2.13681
icsd-105726-01-[Pd5Ti3]	-2.10174	-2.10167
icsd-105191-01-[Al3Ti]	-2.09316	-2.09298
icsd-420250-01-[LiPd2Tl]	-2.09314	-2.09297
icsd-189695-01-[CuHg2Ti]	-2.07999	-2.08004
icsd-188260-10-[Heusler-AlCu2Mn]	-2.07998	-2.08004
icsd-99787-10-[Fe3Pt]	-2.05005	-2.04961
icsd-648572-01-[CuInPt2]	-2.0499	-2.04949
icsd-609153-01-[AlPt3]	-2.04974	-2.04938
icsd-69199-01-[U3Si]	-2.04971	-2.04948
icsd-181127-10-[Auricupride-AuCu3]	-2.04917	-2.04878
icsd-239-10-[Cu3Se2]	-2.04212	-2.04185
icsd-16606-01-[Nb3Te4]	-2.04121	-2.04144
icsd-103995-01-[Ga3Ti2]	-2.03982	-2.04035
icsd-248490-10-[Pt2Si]	-2.02963	-2.02969
icsd-629406-10-[Cu4Ti3]	-2.01261	-2.01227
icsd-629380-10-[Al3Os2]	-2.00838	-2.00827
icsd-635208-10-[CoGa3]	-1.97915	-1.97838
icsd-635642-01-[Hg5Mn2]	-1.95826	-1.95886
icsd-262070-01-[AlLi(hP8)]	-1.92331	-1.92329
icsd-185626-10-[Al3Ni2]	-1.89102	-1.89129
icsd-55492-01-[BaPt]	-1.88162	-1.88198
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-1.88123	-1.88114
icsd-659829-01-[Al2Li3]	-1.84201	-1.84143
icsd-73839-10-[Ni3S2]	-1.83939	-1.83982
icsd-639879-10-[In5In4]	-1.81405	-1.81441
icsd-105948-01-[InNi2]	-1.80845	-1.80887
icsd-161133-10-[Fe2Si(HT)]	-1.80779	-1.80824
icsd-639879-01-[In5In4]	-1.80259	-1.80265
icsd-5258-01-[FeSi2]	-1.74914	-1.74948
icsd-639227-10-[Si2U3]	-1.73862	-1.73814
icsd-618295-01-[MoC1-x]	-1.72383	-1.72409
icsd-100654-01-[BiSe]	-1.7145	-1.71403
icsd-650527-01-[CsCl]	-1.69921	-1.69928
icsd-633467-01-[FeSe(tP2)]	-1.69905	-1.69906
icsd-106325-01-[BiIn]	-1.69887	-1.69891
icsd-42428-01-[Fe3Pt]	-1.69873	-1.69868
icsd-108707-01-[HgMn]	-1.69866	-1.69858
icsd-59508-01-[AuCu]	-1.69866	-1.69858
icsd-102712-01-[CoU]	-1.69775	-1.69771
icsd-30446-01-[Fe2B]	-1.67611	-1.67621
icsd-103775-01-[NaTl]	-1.66592	-1.66584
icsd-240119-01-[AlLi]	-1.66582	-1.66569
icsd-105636-01-[PbU]	-1.66567	-1.6656
icsd-611457-01-[NbAs]	-1.66548	-1.66547
icsd-635060-01-[Fersilicite-FeSi]	-1.64454	-1.64362
icsd-16606-10-[Nb3Te4]	-1.64393	-1.64849
icsd-181788-01-[NaCl]	-1.63822	-1.63939
icsd-42472-01-[CoO]	-1.63805	-1.63924
icsd-644708-01-[WC]	-1.62978	-1.62876
icsd-659856-01-[LiPt]	-1.6294	-1.62857
icsd-611618-01-[TiAs]	-1.62717	-1.63488
icsd-629406-01-[Cu4Ti3]	-1.62475	-1.62544
icsd-639227-01-[Si2U3]	-1.59539	-1.59581
icsd-239-01-[Cu3Se2]	-1.56307	-1.56264
icsd-106786-10-[Hg2Pt]	-1.56099	-1.56127
icsd-629380-01-[Al3Os2]	-1.54685	-1.54722
icsd-185626-01-[Al3Ni2]	-1.5308	-1.5303
icsd-103995-10-[Ga3Ti2]	-1.52125	-1.52187
icsd-161109-01-[CoSn]	-1.51112	-1.50263
icsd-105726-10-[Pd5Ti3]	-1.50069	-1.50054
icsd-59586-10-[Pd5Th3]	-1.47012	-1.46881
icsd-638227-10-[Fluorite-CaF2]	-1.46962	-1.46964
icsd-108762-10-[Hg4Pt]	-1.43291	-1.4328
icsd-639148-10-[NiHg4]	-1.43291	-1.4328
icsd-424636-10-[MnGa4]	-1.43288	-1.43274
icsd-659829-10-[Al2Li3]	-1.42945	-1.42928
icsd-58607-01-[Au2Ti]	-1.42723	-1.42726
icsd-652553-01-[AlCr2-MoSi2]	-1.42704	-1.42713
icsd-58471-10-[CuZr2]	-1.42699	-1.42713
icsd-611176-10-[Fe2P]	-1.41538	-1.41274
icsd-5258-10-[FeSi2]	-1.41306	-1.41287
icsd-106786-01-[Hg2Pt]	-1.41049	-1.41095
icsd-30446-10-[Fe2B]	-1.40881	-1.40939
icsd-169457-01-[ZrH2]	-1.39323	-1.39318
icsd-638227-01-[Fluorite-CaF2]	-1.39317	-1.39315
icsd-248490-01-[Pt2Si]	-1.39244	-1.39242
icsd-69557-01-[CdI2(hP9)]	-1.39004	-1.38883
icsd-105948-10-[InNi2]	-1.38749	-1.38732
icsd-161133-01-[Fe2Si(HT)]	-1.38749	-1.38733
icsd-73839-01-[Ni3S2]	-1.38674	-1.38823
icsd-409859-01-[La2Sb]	-1.38301	-1.3833
icsd-610464-01-[PbClF/Cu2Sb]	-1.38149	-1.38188
icsd-16504-10-[CrSi2]	-1.34134	-1.34141
icsd-155842-01-[Co5Fe11]	-1.31535	-1.31119
icsd-635208-01-[CoGa3]	-1.30699	-1.30923
icsd-635642-10-[Hg5Mn2]	-1.26469	-1.26242
icsd-104506-10-[Ni3Sn]	-1.21878	-1.21861
icsd-260285-10-[UCl3]	-1.2187	-1.21894
icsd-649037-10-[Ni3Ti]	-1.2056	-1.20089
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.20247	-1.20282
icsd-42773-01-[IrGe4]	-1.20218	-1.19618
icsd-655706-01-[Cu2Te(HT)]	-1.19976	-1.19932
icsd-99787-01-[Fe3Pt]	-1.19901	-1.19902
icsd-648572-10-[CuInPt2]	-1.199	-1.19898
icsd-609153-10-[AlPt3]	-1.19899	-1.19895
icsd-181127-01-[Auricupride-AuCu3]	-1.19898	-1.19891
icsd-69199-10-[U3Si]	-1.19891	-1.19874
icsd-648748-01-[Pd4Se]	-1.19245	-1.19242
icsd-189695-10-[CuHg2Ti]	-1.19174	-1.19083
icsd-188260-01-[Heusler-AlCu2Mn]	-1.19173	-1.1908
icsd-640726-01-[CuSmP2]	-1.19131	-1.1886
icsd-643301-10-[Au3Cd]	-1.1913	-1.1886
icsd-416747-10-[Al3Zr]	-1.19125	-1.18853
icsd-107998-01-[MoNi4]	-1.1908	-1.19196
icsd-420250-10-[LiPd2Tl]	-1.18916	-1.18948
icsd-105191-10-[Al3Ti]	-1.18898	-1.18915
icsd-167735-01-[Ru2B3]	-1.17544	-1.17525
icsd-108762-01-[Hg4Pt]	-1.16261	-1.1624
icsd-639148-01-[NiHg4]	-1.16261	-1.1624
icsd-424636-01-[MnGa4]	-1.16261	-1.1624
icsd-625334-10-[Laves(2H)-MgZn2]	-1.14328	-1.14282
icsd-150584-01-[Fe13Ge3]	-1.08426	-1.08399
icsd-97006-01-[InMg2]	-1.04026	-1.03966
icsd-105521-01-[Al5W]	-1.03624	-1.03593
icsd-246555-01-[Co2Nd]	-1.03164	-1.03162
icsd-58745-10-[Fe6Ge6Mg]	-0.84176	-0.84411

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.389	7.217	7.404	9.399	90.0	90.0	90.0
DFT	28.941	7.737	7.737	7.737	90.0	90.0	90.0

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

1	2	3	4	5	6
29.3	7.2	5.1	0.0	0.0	0.0
7.2	31.3	-0.6	0.0	0.0	0.0
5.1	-0.6	30.5	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	-2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.479	6.002	6.002	7.786	90.0	90.0	120.0
DFT	39.07	5.959	5.959	7.622	90.0	90.0	120.0

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

1	2	3	4	5	6
9.1	7.3	1.2	0.0	0.0	0.0
7.3	9.2	1.2	0.0	0.0	0.0
1.2	1.2	10.1	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	0.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	37.583	4.508	4.508	4.27	90.0	90.0	120.0
DFT	37.447	4.523	4.523	4.228	90.0	90.0	120.0

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

1	2	3	4	5	6
14.6	10.9	10.9	0.0	0.0	0.0
10.9	14.6	10.9	0.0	0.0	0.0
10.9	10.9	33.5	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	0.0	1.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	56.048	11.428	11.428	4.292	90.0	90.0	90.0
DFT	53.33	11.152	11.152	4.288	90.0	90.0	90.0

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

1	2	3	4	5	6
4.9	5.3	3.2	0.0	0.0	1.3
5.3	4.9	3.2	0.0	0.0	-1.3
3.2	3.2	11.0	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
1.3	-1.3	0.0	0.0	0.0	3.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	18.61	4.178	4.178	8.53	90.0	90.0	90.0
DFT	17.843	4.071	4.071	8.614	90.0	90.0	90.0

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

1	2	3	4	5	6
0.2	65.3	33.7	0.0	0.0	0.0
65.3	0.2	33.7	0.0	0.0	0.0
33.7	33.7	57.4	0.0	0.0	0.0
0.0	0.0	0.0	-435817.3	0.0	0.0
0.0	0.0	0.0	0.0	-435817.3	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.592	3.983	3.983	3.983	90.0	90.0	90.0
DFT	31.04	3.96	3.96	3.96	90.0	90.0	90.0

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

1	2	3	4	5	6
24.5	11.9	11.9	0.0	0.0	0.0
11.9	24.5	11.9	0.0	0.0	0.0
11.9	11.9	24.5	0.0	0.0	0.0
0.0	0.0	0.0	9.4	0.0	0.0
0.0	0.0	0.0	0.0	9.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.168	5.695	5.695	5.695	90.0	90.0	90.0
DFT	45.7	5.675	5.675	5.675	90.0	90.0	90.0

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

1	2	3	4	5	6
8.1	4.2	4.2	0.0	0.0	0.0
4.2	8.1	4.2	0.0	0.0	0.0
4.2	4.2	8.1	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	5.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	43.247	5.401	5.401	8.894	90.0	90.0	90.0
DFT	42.027	5.258	5.258	9.121	90.0	90.0	90.0

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

1	2	3	4	5	6
8.4	5.9	7.3	0.0	0.0	0.0
5.9	8.4	7.3	0.0	0.0	0.0
7.3	7.3	17.1	0.0	0.0	0.0
0.0	0.0	0.0	-0.2	0.0	0.0
0.0	0.0	0.0	0.0	-0.2	0.0
0.0	0.0	0.0	0.0	0.0	2.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.7	3.533	3.533	27.808	90.0	90.0	90.0
DFT	20.791	3.514	3.514	26.946	90.0	90.0	90.0

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

1	2	3	4	5	6
35.4	47.0	17.0	0.0	0.0	0.0
47.0	35.4	17.0	0.0	0.0	0.0
17.0	17.0	46.2	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.423	6.442	6.442	6.442	90.0	90.0	90.0
DFT	31.879	6.342	6.342	6.342	90.0	90.0	90.0

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

1	2	3	4	5	6
17.6	6.8	6.8	0.0	-1920.7	0.0
6.8	17.6	6.8	0.0	-4801.9	0.0
6.8	6.8	17.6	0.0	7482.9	0.0
0.0	0.0	0.0	-86106.0	12645.3	0.0
-1920.7	-4801.9	7482.9	12645.3	-69459.8	29754.7
0.0	0.0	0.0	0.0	29754.7	-52813.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.99	8.7	8.7	5.415	90.0	90.0	90.0
DFT	36.87	8.601	8.601	4.984	90.0	90.0	90.0

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

1	2	3	4	5	6
12.2	3.8	4.3	0.0	0.0	0.0
3.8	12.2	4.3	0.0	0.0	0.0
4.3	4.3	12.0	0.0	0.0	0.0
0.0	0.0	0.0	5.8	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	52.276	9.929	9.311	4.562	90.0	90.0	97.47
DFT	44.609	8.223	8.223	6.094	90.0	90.0	120.0

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

1	2	3	4	5	6
8.5	5.1	4.8	0.0	0.0	-0.7
5.1	8.5	4.0	0.0	0.0	0.8
4.8	4.0	8.7	0.0	0.0	0.6
0.0	0.0	0.0	1.4	0.5	0.0
0.0	0.0	0.0	0.5	3.0	0.0
-0.7	0.8	0.6	0.0	0.0	2.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.074	4.215	14.7	9.028	90.0	90.0	90.0
DFT	22.812	2.962	17.182	8.069	90.0	90.0	90.0

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

1	2	3	4	5	6
33.8	7.4	11.5	0.0	0.0	0.0
7.4	23.9	7.6	0.0	0.0	0.0
11.5	7.6	22.4	0.0	0.0	0.0
0.0	0.0	0.0	-0.5	0.0	0.0
0.0	0.0	0.0	0.0	-2.8	0.0
0.0	0.0	0.0	0.0	0.0	-5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	33.041	4.816	4.816	9.83	90.0	90.0	119.61
DFT	23.649	4.529	4.529	6.917	90.0	90.0	90.0

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

1	2	3	4	5	6
76.7	30.6	-4.3	0.0	0.0	0.2
30.6	76.2	-1.0	0.0	0.0	-0.7
-4.3	-1.0	18.8	0.0	0.0	2.8
0.0	0.0	0.0	-4182.1	5687.3	0.0
0.0	0.0	0.0	5687.3	-7188.4	0.0
0.2	-0.7	2.8	0.0	0.0	22.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.994	7.349	7.349	4.104	90.0	90.0	120.0
DFT	22.408	7.107	7.107	4.099	90.0	90.0	120.0

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

1	2	3	4	5	6
20.8	16.7	14.4	0.0	0.0	0.0
16.7	20.7	14.4	0.0	0.0	0.0
14.4	14.4	57.5	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	2.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.8	7.94	7.94	6.389	90.0	90.0	120.0
DFT	21.061	7.721	7.721	6.527	90.0	90.0	120.0

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

1	2	3	4	5	6
43.8	26.9	34.2	0.0	0.0	0.0
26.9	43.8	34.2	0.0	0.0	0.0
34.2	34.2	44.9	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	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	41.966	9.092	9.092	5.276	90.0	90.0	120.0
DFT	40.601	9.196	9.196	4.99	90.0	90.0	120.0

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

1	2	3	4	5	6
13.2	6.8	5.1	0.0	0.0	0.0
6.8	13.2	5.1	0.0	0.0	0.0
5.1	5.1	9.0	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
0.0	0.0	0.0	0.0	0.0	3.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	16.3	7.807	7.807	2.674	90.0	90.0	90.0
DFT	15.834	7.717	7.717	2.659	90.0	90.0	90.0

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

1	2	3	4	5	6
113.4	32.3	34.1	0.0	0.0	0.2
32.3	113.4	34.1	0.0	0.0	-0.2
34.1	34.1	132.4	0.0	0.0	0.0
0.0	0.0	0.0	14.9	0.0	0.0
0.0	0.0	0.0	0.0	14.9	0.0
0.2	-0.2	0.0	0.0	0.0	19.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	47.143	10.632	8.22	8.488	90.0	90.0	130.3
DFT	57.897	8.654	8.654	10.712	90.0	90.0	120.0

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

1	2	3	4	5	6
17.4	8.8	8.6	0.0	0.0	0.0
8.8	14.5	4.3	0.0	0.0	0.0
8.6	4.3	15.6	0.0	0.0	0.0
0.0	0.0	0.0	2.1	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	5.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.772	7.539	7.539	4.807	89.36	89.36	101.18
DFT	28.237	6.898	6.898	6.167	90.0	90.0	120.0

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

1	2	3	4	5	6
21.8	9.4	9.2	0.8	0.7	1.5
9.4	22.8	10.0	1.6	1.2	0.9
9.2	10.0	54.1	0.8	0.7	2.0
0.8	1.6	0.8	5.2	-0.5	1.7
0.7	1.2	0.7	-0.5	5.4	1.4
1.5	0.9	2.0	1.7	1.4	5.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.012	6.725	6.725	6.725	90.0	90.0	90.0
DFT	18.376	6.65	6.65	6.65	90.0	90.0	90.0

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

1	2	3	4	5	6
37.6	43.8	43.8	133700.2	18142.6	56022.2
43.8	37.6	43.8	-96725.2	18649.5	-141861.6
43.8	43.8	37.6	10885.8	156210.3	133700.2
133700.2	-96725.2	10885.8	63242.1	-33217.9	-13444.8
18142.6	18649.5	156210.3	-33217.9	52215.9	14122.7
56022.2	-141861.6	133700.2	-13444.8	14122.7	63239.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.541	6.288	4.301	5.086	90.0	90.0	110.0
DFT	22.64	5.186	5.186	5.832	90.0	90.0	120.0

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

1	2	3	4	5	6
54.3	27.1	19.3	0.0	0.0	6.7
27.1	73.0	40.7	0.0	0.0	-14.6
19.3	40.7	81.5	0.0	0.0	-9.0
0.0	0.0	0.0	27.8	-8.1	0.0
0.0	0.0	0.0	-8.1	8.5	0.0
6.7	-14.6	-9.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.01	4.237	4.237	4.237	90.0	90.0	90.0
DFT	18.198	4.175	4.175	4.175	90.0	90.0	90.0

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

1	2	3	4	5	6
32.1	31.3	31.3	0.0	0.0	0.0
31.3	32.1	31.3	0.0	0.0	0.0
31.3	31.3	32.1	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	4.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.107	6.389	6.389	9.036	90.0	90.0	90.0
DFT	44.113	5.876	5.876	10.222	90.0	90.0	90.0

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

1	2	3	4	5	6
5.5	1.9	2.3	0.0	0.0	0.0
1.9	5.5	2.3	0.0	0.0	0.0
2.3	2.3	5.1	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	1.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.051	9.688	9.688	2.882	90.0	90.0	90.0
DFT	26.098	9.566	9.566	2.852	90.0	90.0	90.0

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

1	2	3	4	5	6
16.1	29.7	10.4	0.0	0.0	0.0
29.7	16.1	10.4	0.0	0.0	0.0
10.4	10.4	42.3	0.0	0.0	0.0
0.0	0.0	0.0	9885.6	0.0	0.0
0.0	0.0	0.0	0.0	9885.6	0.0
0.0	0.0	0.0	0.0	0.0	19.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.983	5.844	5.844	8.918	90.0	90.0	120.0
DFT	19.818	5.478	5.478	9.15	90.0	90.0	120.0

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

1	2	3	4	5	6
7.9	4.5	17.0	0.0	0.0	0.0
4.5	7.9	17.0	0.0	0.0	0.0
17.0	17.0	62.5	0.0	0.0	0.0
0.0	0.0	0.0	19.3	0.0	0.0
0.0	0.0	0.0	0.0	19.3	0.0
0.0	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	40.198	6.527	6.527	9.807	90.0	90.0	120.0
DFT	38.94	6.433	6.433	9.778	90.0	90.0	120.0

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

1	2	3	4	5	6
12.5	11.1	5.7	0.0	0.0	0.0
11.1	12.5	5.7	0.0	0.0	0.0
5.7	5.7	23.1	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	0.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.419	7.598	7.598	7.598	90.0	90.0	90.0
DFT	26.388	7.502	7.502	7.502	90.0	90.0	90.0

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

1	2	3	4	5	6
18.2	14.3	14.3	0.0	0.0	0.0
14.3	18.2	14.3	0.0	0.0	0.0
14.3	14.3	18.2	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	7.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	45.188	8.103	8.103	12.715	90.0	90.0	120.0
DFT	44.913	8.08	8.08	12.709	90.0	90.0	120.0

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

1	2	3	4	5	6
12.7	9.3	4.8	0.0	0.0	0.1
9.3	12.7	4.8	0.0	0.0	0.0
4.8	4.8	9.1	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.1	0.0	0.0	0.0	0.0	1.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.701	5.71	5.71	22.918	90.0	90.0	90.0
DFT	45.159	5.659	5.659	22.561	90.0	90.0	90.0

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

1	2	3	4	5	6
-4.7	15.3	4.0	0.0	0.0	0.0
15.3	-4.7	4.0	0.0	0.0	0.0
4.0	4.0	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	5.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.592	3.983	3.983	3.983	90.0	90.0	90.0
DFT	30.851	3.933	3.933	3.988	90.0	90.0	90.0

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

1	2	3	4	5	6
24.5	11.9	11.9	0.0	0.0	0.0
11.9	24.5	11.9	0.0	0.0	0.0
11.9	11.9	24.5	0.0	0.0	0.0
0.0	0.0	0.0	9.4	0.0	0.0
0.0	0.0	0.0	0.0	9.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	46.107	9.036	9.036	9.036	90.0	90.0	90.0
DFT	43.401	8.855	8.855	8.855	90.0	90.0	90.0

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

1	2	3	4	5	6
5.1	2.3	2.3	0.0	0.0	0.0
2.3	5.1	2.3	0.0	0.0	0.0
2.3	2.3	5.1	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	1.8