gtinv-725 (Al-Y-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	Al
0.25	-0.4375	icsd-104506-10-[Ni3Sn]
0.25	-0.4375	icsd-260285-10-[UCl3]
0.3333	-0.5349	icsd-246555-01-[Co2Nd]
0.6	-0.3702	icsd-639227-10-[Si2U3]
1.0	0.0	Y

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-161133-10-[Fe2Si(HT)]	-4.22219	-4.21878
icsd-105948-01-[InNi2]	-4.22218	-4.21878
icsd-633467-01-[FeSe(tP2)]	-4.2206	-4.21981
icsd-106325-01-[BiIn]	-4.22044	-4.21966
icsd-59508-01-[AuCu]	-4.22043	-4.21979
icsd-108707-01-[HgMn]	-4.22043	-4.21979
icsd-42428-01-[Fe3Pt]	-4.22042	-4.21964
icsd-650527-01-[CsCl]	-4.22015	-4.21974
icsd-102712-01-[CoU]	-4.22011	-4.21957
icsd-639227-10-[Si2U3]	-4.21208	-4.21158
icsd-246555-01-[Co2Nd]	-4.21182	-4.21184
icsd-629380-10-[Al3Os2]	-4.20087	-4.20371
icsd-625334-10-[Laves(2H)-MgZn2]	-4.19854	-4.19922
icsd-105726-01-[Pd5Ti3]	-4.19787	-4.2007
icsd-58471-01-[CuZr2]	-4.19413	-4.19504
icsd-58607-10-[Au2Ti]	-4.19412	-4.19504
icsd-652553-10-[AlCr2-MoSi2]	-4.19412	-4.19504
icsd-639879-10-[In5In4]	-4.18786	-4.20301
icsd-611176-01-[Fe2P]	-4.18548	-4.18349
icsd-104506-01-[Ni3Sn]	-4.18113	-4.18404
icsd-260285-01-[UCl3]	-4.18098	-4.18406
icsd-103995-01-[Ga3Ti2]	-4.17635	-4.17305
icsd-181127-10-[Auricupride-AuCu3]	-4.17369	-4.1732
icsd-99787-10-[Fe3Pt]	-4.17368	-4.1732
icsd-648572-01-[CuInPt2]	-4.17367	-4.1732
icsd-609153-01-[AlPt3]	-4.17365	-4.1732
icsd-69199-01-[U3Si]	-4.17363	-4.17322
icsd-649037-01-[Ni3Ti]	-4.16875	-4.1661
icsd-97006-10-[InMg2]	-4.16766	-4.16996
icsd-416747-01-[Al3Zr]	-4.15392	-4.15672
icsd-640726-10-[CuSmP2]	-4.15391	-4.15672
icsd-643301-01-[Au3Cd]	-4.15389	-4.15672
icsd-59586-10-[Pd5Th3]	-4.15388	-4.15436
icsd-155842-10-[Co5Fe11]	-4.15326	-4.1531
icsd-105191-01-[Al3Ti]	-4.13725	-4.13242
icsd-420250-01-[LiPd2Tl]	-4.13725	-4.13242
icsd-409859-10-[La2Sb]	-4.13135	-4.13338
icsd-42773-10-[IrGe4]	-4.12765	-4.12692
icsd-30446-01-[Fe2B]	-4.12659	-4.12178
icsd-59586-01-[Pd5Th3]	-4.12082	-4.12899
icsd-409859-01-[La2Sb]	-4.11803	-4.11901
icsd-610464-10-[PbClF/Cu2Sb]	-4.11256	-4.11404
icsd-16606-01-[Nb3Te4]	-4.11209	-4.13733
icsd-107998-10-[MoNi4]	-4.10932	-4.1137
icsd-16606-10-[Nb3Te4]	-4.10412	-4.10372
icsd-610464-01-[PbClF/Cu2Sb]	-4.10113	-4.09823
icsd-103995-10-[Ga3Ti2]	-4.09168	-4.09607
icsd-185626-10-[Al3Ni2]	-4.08726	-4.06102
icsd-648748-10-[Pd4Se]	-4.08607	-4.08624
icsd-105521-10-[Al5W]	-4.08506	-4.0914
icsd-639879-01-[In5In4]	-4.08394	-4.07913
icsd-16504-01-[CrSi2]	-4.07265	-4.06793
icsd-629406-10-[Cu4Ti3]	-4.0724	-4.09612
icsd-611457-01-[NbAs]	-4.06345	-4.06424
icsd-105636-01-[PbU]	-4.06345	-4.06424
icsd-240119-01-[AlLi]	-4.06302	-4.0642
icsd-260285-10-[UCl3]	-4.05075	-4.05345
icsd-104506-10-[Ni3Sn]	-4.05062	-4.05347
icsd-188260-10-[Heusler-AlCu2Mn]	-4.04642	-4.03185
icsd-189695-01-[CuHg2Ti]	-4.04642	-4.03184
icsd-150584-10-[Fe13Ge3]	-4.04287	-4.0385
icsd-629380-01-[Al3Os2]	-4.04107	-4.04161
icsd-181127-01-[Auricupride-AuCu3]	-4.03937	-4.03848
icsd-648572-10-[CuInPt2]	-4.03937	-4.03848
icsd-99787-01-[Fe3Pt]	-4.03937	-4.03847
icsd-609153-10-[AlPt3]	-4.03937	-4.03834
icsd-69199-10-[U3Si]	-4.0393	-4.03833
icsd-167735-10-[Ru2B3]	-4.03554	-4.04169
icsd-69557-10-[CdI2(hP9)]	-4.03465	-4.03416
icsd-649037-10-[Ni3Ti]	-4.02758	-4.04924
icsd-5258-01-[FeSi2]	-4.02287	-4.02466
icsd-635642-01-[Hg5Mn2]	-4.01273	-4.01497
icsd-635208-10-[CoGa3]	-4.00874	-4.02026
icsd-161109-01-[CoSn]	-4.00779	-4.02187
icsd-155842-01-[Co5Fe11]	-4.00249	-4.00249
icsd-105726-10-[Pd5Ti3]	-4.00198	-3.99949
icsd-659806-01-[GeTe(subcell)]	-3.98468	-3.98334
icsd-52294-01-[GeTe(supercell)]	-3.98468	-3.98334
icsd-639037-01-[HgIn]	-3.98468	-3.98334
icsd-638227-10-[Fluorite-CaF2]	-3.98382	-3.98274
icsd-248490-10-[Pt2Si]	-3.98374	-3.98282
icsd-169457-10-[ZrH2]	-3.98373	-3.98283
icsd-168897-01-[LaI]	-3.98245	-3.98239
icsd-626692-01-[Nickeline-NiAs]	-3.98245	-3.98239
icsd-611618-01-[TiAs]	-3.98208	-3.98361
icsd-618702-01-[ScTe]	-3.98208	-3.98361
icsd-416747-10-[Al3Zr]	-3.97093	-3.9745
icsd-640726-01-[CuSmP2]	-3.97093	-3.9745
icsd-643301-10-[Au3Cd]	-3.97088	-3.9745
icsd-635060-01-[Fersilicite-FeSi]	-3.95958	-3.94861
icsd-106786-10-[Hg2Pt]	-3.95544	-3.96465
icsd-629406-01-[Cu4Ti3]	-3.95447	-3.97712
icsd-239-01-[Cu3Se2]	-3.93469	-3.93761
icsd-58471-10-[CuZr2]	-3.93325	-3.93306
icsd-652553-01-[AlCr2-MoSi2]	-3.93324	-3.93305
icsd-58607-01-[Au2Ti]	-3.93324	-3.93306
icsd-659829-10-[Al2Li3]	-3.9277	-3.93525
icsd-105191-10-[Al3Ti]	-3.91128	-3.91053
icsd-420250-10-[LiPd2Tl]	-3.91128	-3.91053
icsd-100654-01-[BiSe]	-3.90587	-3.90314
icsd-161133-01-[Fe2Si(HT)]	-3.90369	-3.90822
icsd-105948-10-[InNi2]	-3.90369	-3.90822
icsd-644708-01-[WC]	-3.90301	-3.90269
icsd-659856-01-[LiPt]	-3.903	-3.90269
icsd-55492-01-[BaPt]	-3.89477	-3.89247
icsd-239-10-[Cu3Se2]	-3.88149	-3.88242
icsd-618295-01-[MoC1-x]	-3.87888	-3.87919
icsd-659829-01-[Al2Li3]	-3.868	-3.86497
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.85242	-3.85242
icsd-635642-10-[Hg5Mn2]	-3.78381	-3.7906
icsd-16504-10-[CrSi2]	-3.78158	-3.76001
icsd-185626-01-[Al3Ni2]	-3.76512	-3.76351
icsd-30446-10-[Fe2B]	-3.76372	-3.76461
icsd-639227-01-[Si2U3]	-3.76097	-3.77289
icsd-42472-01-[CoO]	-3.74992	-3.74927
icsd-181788-01-[NaCl]	-3.74992	-3.74928
icsd-107998-01-[MoNi4]	-3.7423	-3.74596
icsd-648748-01-[Pd4Se]	-3.73534	-3.73777
icsd-103775-01-[NaTl]	-3.73487	-3.72162
icsd-42773-01-[IrGe4]	-3.73473	-3.75898
icsd-58745-01-[Fe6Ge6Mg]	-3.73378	-3.69515
icsd-150584-01-[Fe13Ge3]	-3.71334	-3.70261
icsd-106786-01-[Hg2Pt]	-3.71018	-3.70928
icsd-188260-01-[Heusler-AlCu2Mn]	-3.70603	-3.69048
icsd-189695-10-[CuHg2Ti]	-3.70603	-3.69048
icsd-69557-01-[CdI2(hP9)]	-3.70162	-3.70664
icsd-5258-10-[FeSi2]	-3.70128	-3.70065
icsd-424636-10-[MnGa4]	-3.67098	-3.67028
icsd-108762-10-[Hg4Pt]	-3.67098	-3.67028
icsd-639148-10-[NiHg4]	-3.67098	-3.67028
icsd-262070-01-[AlLi(hP8)]	-3.66841	-3.66834
icsd-105521-01-[Al5W]	-3.62879	-3.6245
icsd-611176-10-[Fe2P]	-3.6104	-3.63388
icsd-655706-10-[Cu2Te(HT)]	-3.60723	-3.60608
icsd-625334-01-[Laves(2H)-MgZn2]	-3.55585	-3.55891
icsd-73839-01-[Ni3S2]	-3.55372	-3.5551
icsd-58745-10-[Fe6Ge6Mg]	-3.54291	-3.52861
icsd-167735-01-[Ru2B3]	-3.54052	-3.54062
icsd-246555-10-[Co2Nd]	-3.53238	-3.53207
icsd-73839-10-[Ni3S2]	-3.47814	-3.48658
icsd-97006-01-[InMg2]	-3.46697	-3.46769
icsd-169457-01-[ZrH2]	-3.43284	-3.43395
icsd-638227-01-[Fluorite-CaF2]	-3.43277	-3.43409
icsd-248490-01-[Pt2Si]	-3.43277	-3.43391
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.39588	-3.39562
icsd-655706-01-[Cu2Te(HT)]	-3.31119	-3.31
icsd-635208-01-[CoGa3]	-3.23081	-3.22646
icsd-639148-01-[NiHg4]	-2.88569	-2.88097
icsd-108762-01-[Hg4Pt]	-2.88569	-2.88097
icsd-424636-01-[MnGa4]	-2.88569	-2.88097

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.685	7.237	7.237	7.237	90.0	90.0	90.0
DFT	23.376	7.205	7.205	7.205	90.0	90.0	90.0

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

1	2	3	4	5	6
118.6	74.7	74.7	0.0	0.0	0.0
74.7	118.6	74.7	0.0	0.0	0.0
74.7	74.7	118.6	0.0	0.0	0.0
0.0	0.0	0.0	57.5	0.0	0.0
0.0	0.0	0.0	0.0	57.5	0.0
0.0	0.0	0.0	0.0	0.0	57.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.776	5.561	4.34	5.88	90.0	90.0	112.97
DFT	21.045	4.935	4.935	5.986	90.0	90.0	120.0

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

1	2	3	4	5	6
163.6	63.8	33.7	0.0	0.0	-4.2
63.8	151.5	52.6	0.0	0.0	10.4
33.7	52.6	135.0	0.0	0.0	-9.8
0.0	0.0	0.0	47.8	-12.1	0.0
0.0	0.0	0.0	-12.1	24.5	0.0
-4.2	10.4	-9.8	0.0	0.0	46.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.832	3.338	3.338	4.279	90.0	90.0	90.0
DFT	25.275	3.46	3.46	4.875	90.0	90.0	120.0

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

1	2	3	4	5	6
97.1	43.9	58.0	0.0	0.0	0.0
43.9	97.1	58.0	0.0	0.0	0.0
58.0	58.0	96.8	0.0	0.0	0.0
0.0	0.0	0.0	46.5	0.0	0.0
0.0	0.0	0.0	0.0	46.5	0.0
0.0	0.0	0.0	0.0	0.0	43.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.154	6.339	7.336	4.288	90.0	90.0	106.14
DFT	19.503	6.859	6.859	4.146	90.0	90.0	90.0

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

1	2	3	4	5	6
112.0	41.2	41.7	0.0	0.0	-21.3
41.2	106.6	37.3	0.0	0.0	3.7
41.7	37.3	92.4	0.0	0.0	-2.9
0.0	0.0	0.0	43.2	5.9	0.0
0.0	0.0	0.0	5.9	58.0	0.0
-21.3	3.7	-2.9	0.0	0.0	28.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.683	4.709	4.709	9.986	90.0	90.0	90.0
DFT	27.213	4.696	4.696	9.874	90.0	90.0	90.0

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

1	2	3	4	5	6
68.1	91.3	31.0	0.0	0.0	0.0
91.3	68.0	31.0	0.0	0.0	0.0
31.0	31.0	71.1	0.0	0.0	0.0
0.0	0.0	0.0	43.6	0.0	0.0
0.0	0.0	0.0	0.0	43.6	0.0
0.0	0.0	0.0	0.0	0.0	52.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.685	3.618	3.618	3.618	90.0	90.0	90.0
DFT	23.308	3.599	3.599	3.599	90.0	90.0	90.0

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

1	2	3	4	5	6
118.6	74.7	74.7	0.0	0.0	0.0
74.7	118.6	74.7	0.0	0.0	0.0
74.7	74.7	118.6	0.0	0.0	0.0
0.0	0.0	0.0	57.5	0.0	0.0
0.0	0.0	0.0	0.0	57.5	0.0
0.0	0.0	0.0	0.0	0.0	57.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.005	4.236	4.236	4.236	90.0	90.0	90.0
DFT	19.255	4.255	4.255	4.255	90.0	90.0	90.0

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

1	2	3	4	5	6
145.2	13.9	13.9	0.0	0.0	0.0
13.9	145.2	13.9	0.0	0.0	0.0
13.9	13.9	145.2	0.0	0.0	0.0
0.0	0.0	0.0	85.2	0.0	0.0
0.0	0.0	0.0	0.0	85.2	0.0
0.0	0.0	0.0	0.0	0.0	85.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.612	4.293	4.293	7.035	90.0	90.0	90.0
DFT	21.511	4.184	4.184	7.372	90.0	90.0	90.0

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

1	2	3	4	5	6
104.5	34.3	78.2	0.0	0.0	0.0
34.3	104.5	78.2	0.0	0.0	0.0
78.2	78.2	166.4	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	63.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.647	4.759	4.759	19.528	90.0	90.0	90.0
DFT	27.204	4.718	4.718	19.552	90.0	90.0	90.0

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

1	2	3	4	5	6
92.3	59.6	35.3	0.0	0.0	0.0
59.6	92.3	35.3	0.0	0.0	0.0
35.3	35.3	61.2	0.0	0.0	0.0
0.0	0.0	0.0	40.3	0.0	0.0
0.0	0.0	0.0	0.0	40.3	0.0
0.0	0.0	0.0	0.0	0.0	49.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.596	5.894	5.894	5.894	90.0	90.0	90.0
DFT	24.953	5.844	5.844	5.844	90.0	90.0	90.0

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

1	2	3	4	5	6
18.3	55.9	68484.1	0.0	0.0	0.0
55.9	18.3	68484.1	0.0	0.0	0.0
68484.1	68484.1	295138.3	0.0	0.0	128434.5
0.0	0.0	0.0	-513721.2	0.0	0.0
0.0	0.0	0.0	0.0	-513721.2	0.0
0.0	0.0	128434.5	0.0	0.0	-513721.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.37	9.972	6.915	3.389	90.0	90.0	90.0
DFT	24.92	8.332	8.332	3.59	90.0	90.0	90.0

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

1	2	3	4	5	6
134.2	59.6	52.6	0.0	0.0	0.0
59.6	132.4	52.1	0.0	0.0	0.0
52.6	52.1	87.9	0.0	0.0	0.0
0.0	0.0	0.0	24.3	0.0	0.0
0.0	0.0	0.0	0.0	38.1	0.0
0.0	0.0	0.0	0.0	0.0	42.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.45	6.295	6.295	4.534	90.0	90.0	120.0
DFT	19.723	6.287	6.287	4.609	90.0	90.0	120.0

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

1	2	3	4	5	6
78.5	65.4	61.5	0.0	0.0	0.0
65.4	78.5	61.5	0.0	0.0	0.0
61.5	61.5	156.3	0.0	0.0	0.0
0.0	0.0	0.0	66.7	0.0	0.0
0.0	0.0	0.0	0.0	66.7	0.0
0.0	0.0	0.0	0.0	0.0	6.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.733	8.541	8.541	3.666	90.0	90.0	120.0
DFT	26.972	8.672	8.672	3.727	90.0	90.0	120.0

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

1	2	3	4	5	6
75.6	12.5	15.3	0.0	0.0	0.0
12.5	75.6	15.3	0.0	0.0	0.0
15.3	15.3	46.2	0.0	0.0	0.0
0.0	0.0	0.0	38.8	0.0	0.0
0.0	0.0	0.0	0.0	38.8	0.0
0.0	0.0	0.0	0.0	0.0	31.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.27	4.606	4.606	7.994	90.0	90.0	90.0
DFT	27.931	4.53	4.53	8.165	90.0	90.0	90.0

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

1	2	3	4	5	6
109.0	74.3	53.5	0.0	0.0	0.0
74.3	109.0	53.5	0.0	0.0	0.0
53.5	53.5	105.3	0.0	0.0	0.0
0.0	0.0	0.0	11.8	0.0	0.0
0.0	0.0	0.0	0.0	11.8	0.0
0.0	0.0	0.0	0.0	0.0	37.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.234	6.844	6.844	5.174	90.0	90.0	120.0
DFT	27.103	6.852	6.852	5.333	90.0	90.0	120.0

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

1	2	3	4	5	6
123.0	61.0	45.6	0.0	0.0	0.0
61.0	123.0	45.6	0.0	0.0	0.0
45.6	45.6	104.5	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	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.368	6.808	6.808	10.908	90.0	90.0	120.0
DFT	27.273	6.786	6.786	10.943	90.0	90.0	120.0

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

1	2	3	4	5	6
112.4	50.5	28.5	0.0	0.0	0.0
50.5	112.4	28.5	0.0	0.0	0.0
28.5	28.5	71.2	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	0.0
0.0	0.0	0.0	0.0	0.0	30.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.659	7.098	7.098	4.048	90.0	90.0	90.33
DFT	22.731	8.421	8.421	3.332	90.0	90.0	120.0

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

1	2	3	4	5	6
108.7	67.2	51.9	0.0	0.0	11.3
67.2	108.9	52.0	0.0	0.0	11.3
51.9	52.0	72.6	0.0	0.0	4.6
0.0	0.0	0.0	37.2	4.7	0.0
0.0	0.0	0.0	4.7	37.1	0.0
11.3	11.3	4.6	0.0	0.0	22.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.339	8.911	8.911	3.695	90.0	90.0	90.0
DFT	28.173	7.793	7.793	4.639	90.0	90.0	90.0

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

1	2	3	4	5	6
38.5	7.2	20.0	0.0	0.0	20.2
7.2	36.2	19.4	0.0	0.0	-19.6
20.0	19.4	82.5	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
20.2	-19.6	0.0	0.0	0.0	17.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.037	5.558	5.558	8.986	90.0	90.0	120.0
DFT	20.381	5.535	5.535	9.219	90.0	90.0	120.0

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

1	2	3	4	5	6
133.2	-5.4	-15.6	0.0	0.0	0.0
-5.4	133.2	-15.6	0.0	0.0	0.0
-15.6	-15.6	84.7	0.0	0.0	0.0
0.0	0.0	0.0	55.1	0.0	0.0
0.0	0.0	0.0	0.0	55.1	0.0
0.0	0.0	0.0	0.0	0.0	69.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.974	5.773	5.773	8.412	90.0	90.0	120.0
DFT	26.097	5.654	5.654	8.482	90.0	90.0	120.0

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

1	2	3	4	5	6
34.3	25.2	25.5	0.0	0.0	0.0
25.2	34.3	25.5	0.0	0.0	0.0
25.5	25.5	133.6	0.0	0.0	0.0
0.0	0.0	0.0	-26.8	0.0	0.0
0.0	0.0	0.0	0.0	-26.8	0.0
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.697	7.624	7.624	7.624	90.0	90.0	90.0
DFT	27.278	7.585	7.585	7.585	90.0	90.0	90.0

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

1	2	3	4	5	6
51.9	31.4	31.4	0.0	0.0	0.0
31.4	51.9	31.4	0.0	0.0	0.0
31.4	31.4	51.9	0.0	0.0	0.0
0.0	0.0	0.0	38.0	0.0	0.0
0.0	0.0	0.0	0.0	38.0	0.0
0.0	0.0	0.0	0.0	0.0	38.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.328	5.16	5.16	6.59	90.0	90.0	120.0
DFT	26.493	5.249	5.249	6.663	90.0	90.0	120.0

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

1	2	3	4	5	6
116.2	36.9	23.6	0.0	0.0	0.0
36.9	116.2	23.6	0.0	0.0	0.0
23.6	23.6	136.6	0.0	0.0	0.0
0.0	0.0	0.0	50.8	0.0	0.0
0.0	0.0	0.0	0.0	50.8	0.0
0.0	0.0	0.0	0.0	0.0	39.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.737	4.805	4.805	4.805	90.0	90.0	90.0
DFT	27.16	4.772	4.772	4.772	90.0	90.0	90.0

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

1	2	3	4	5	6
112.0	67.9	67.9	0.0	0.0	0.0
67.9	112.0	67.9	0.0	0.0	0.0
67.9	67.9	112.0	0.0	0.0	0.0
0.0	0.0	0.0	46.5	0.0	0.0
0.0	0.0	0.0	0.0	46.5	0.0
0.0	0.0	0.0	0.0	0.0	46.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.536	3.567	3.567	9.27	90.0	90.0	120.0
DFT	25.42	3.577	3.577	9.174	90.0	90.0	120.0

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

1	2	3	4	5	6
122.1	66.8	66.8	0.0	0.0	0.0
66.8	122.1	66.8	0.0	0.0	0.0
66.8	66.8	148.5	0.0	0.0	0.0
0.0	0.0	0.0	59.2	0.0	0.0
0.0	0.0	0.0	0.0	59.2	0.0
0.0	0.0	0.0	0.0	0.0	27.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.942	4.162	4.162	9.211	90.0	90.0	90.0
DFT	20.093	4.185	4.185	9.176	90.0	90.0	90.0

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

1	2	3	4	5	6
155.7	77.2	38.0	0.0	0.0	0.0
77.2	155.7	38.0	0.0	0.0	0.0
38.0	38.0	95.4	0.0	0.0	0.0
0.0	0.0	0.0	34.2	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	97.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.997	7.731	7.731	4.349	90.0	90.0	90.0
DFT	26.373	8.213	8.213	3.91	90.0	90.0	90.0

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

1	2	3	4	5	6
100.4	50.1	48.1	0.0	0.0	0.0
50.1	100.4	48.1	0.0	0.0	0.0
48.1	48.1	65.2	0.0	0.0	0.0
0.0	0.0	0.0	47.7	0.0	0.0
0.0	0.0	0.0	0.0	47.7	0.0
0.0	0.0	0.0	0.0	0.0	37.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.842	6.42	6.411	9.377	90.19	90.0	120.04
DFT	27.463	6.09	6.09	10.261	90.0	90.0	120.0

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

1	2	3	4	5	6
32.4	18.7	38.2	-3.2	0.0	0.0
18.7	37.8	30.0	-0.4	0.0	0.0
38.2	30.0	86.8	-7.2	0.0	0.0
-3.2	-0.4	-7.2	31.6	0.0	0.0
0.0	0.0	0.0	0.0	32.7	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.835	5.952	5.952	8.237	90.0	90.0	135.22
DFT	22.509	5.319	5.319	8.269	90.0	90.0	120.0

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

1	2	3	4	5	6
75602.8	-9947.9	1207.9	-3854.0	9359.2	-4943.7
-9947.9	-55348.9	-66647.4	3852.5	-9355.7	4942.7
1207.9	-66647.4	-77780.5	3854.4	-9355.7	4956.2
-3854.0	3852.5	3854.4	-15419.5	26408.6	0.0
9359.2	-9355.7	-9355.7	26408.6	-37403.5	0.0
-4943.7	4942.7	4956.2	0.0	0.0	41.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.304	7.198	7.198	7.198	90.0	90.0	90.0
DFT	23.414	7.209	7.209	7.209	90.0	90.0	90.0

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

1	2	3	4	5	6
18.0	73.5	73.5	0.0	0.0	0.0
73.5	18.0	73.5	0.0	0.0	0.0
73.5	73.5	18.0	0.0	0.0	0.0
0.0	0.0	0.0	-6419.1	0.0	0.0
0.0	0.0	0.0	0.0	-6419.1	0.0
0.0	0.0	0.0	0.0	0.0	-6419.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.069	6.063	6.063	9.585	90.0	90.0	120.0
DFT	19.382	6.123	6.123	9.55	90.0	90.0	120.0

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

1	2	3	4	5	6
115.6	10.4	16.0	0.0	0.0	0.0
10.4	115.6	16.0	0.0	0.0	0.0
16.0	16.0	163.6	0.0	0.0	0.0
0.0	0.0	0.0	62.6	0.0	0.0
0.0	0.0	0.0	0.0	62.6	0.0
0.0	0.0	0.0	0.0	0.0	52.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.398	4.212	4.212	17.495	90.0	90.0	90.0
DFT	19.725	4.2	4.2	17.891	90.0	90.0	90.0

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

1	2	3	4	5	6
136.6	31.9	30.8	0.0	0.0	0.0
31.9	136.6	30.8	0.0	0.0	0.0
30.8	30.8	105.8	0.0	0.0	0.0
0.0	0.0	0.0	52.9	0.0	0.0
0.0	0.0	0.0	0.0	52.9	0.0
0.0	0.0	0.0	0.0	0.0	88.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.685	3.618	3.618	3.618	90.0	90.0	90.0
DFT	23.343	3.601	3.601	3.601	90.0	90.0	90.0

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

1	2	3	4	5	6
118.6	74.7	74.7	0.0	0.0	0.0
74.7	118.6	74.7	0.0	0.0	0.0
74.7	74.7	118.6	0.0	0.0	0.0
0.0	0.0	0.0	57.5	0.0	0.0
0.0	0.0	0.0	0.0	57.5	0.0
0.0	0.0	0.0	0.0	0.0	57.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.619	6.91	6.91	6.91	90.0	90.0	90.0
DFT	20.074	6.848	6.848	6.848	90.0	90.0	90.0

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

1	2	3	4	5	6
19.8	82.0	82.0	0.0	0.0	0.0
82.0	19.8	82.0	0.0	0.0	0.0
82.0	82.0	19.8	0.0	0.0	0.0
0.0	0.0	0.0	-40.7	0.0	0.0
0.0	0.0	0.0	0.0	-40.7	0.0
0.0	0.0	0.0	0.0	0.0	-40.7