gtinv-260 (Al-La-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	Al
0.25	-0.4527	icsd-104506-10-[Ni3Sn]
0.25	-0.4527	icsd-260285-10-[UCl3]
0.3333	-0.5008	icsd-246555-01-[Co2Nd]
0.75	-0.2124	icsd-260285-01-[UCl3]
0.75	-0.2124	icsd-104506-01-[Ni3Sn]
1.0	0.0	La

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-260285-01-[UCl3]	-4.23876	-4.24029
icsd-104506-01-[Ni3Sn]	-4.23871	-4.24026
icsd-609153-01-[AlPt3]	-4.22377	-4.2225
icsd-648572-01-[CuInPt2]	-4.22377	-4.22246
icsd-69199-01-[U3Si]	-4.22377	-4.22252
icsd-99787-10-[Fe3Pt]	-4.22377	-4.22246
icsd-181127-10-[Auricupride-AuCu3]	-4.22377	-4.22246
icsd-643301-01-[Au3Cd]	-4.21612	-4.21953
icsd-640726-10-[CuSmP2]	-4.2161	-4.21953
icsd-416747-01-[Al3Zr]	-4.21606	-4.21953
icsd-97006-10-[InMg2]	-4.21506	-4.21852
icsd-420250-01-[LiPd2Tl]	-4.20987	-4.20728
icsd-105191-01-[Al3Ti]	-4.20984	-4.20728
icsd-649037-01-[Ni3Ti]	-4.20914	-4.21322
icsd-161133-10-[Fe2Si(HT)]	-4.20406	-4.20188
icsd-105948-01-[InNi2]	-4.20405	-4.20188
icsd-246555-01-[Co2Nd]	-4.19984	-4.19969
icsd-107998-10-[MoNi4]	-4.19898	-4.19954
icsd-30446-01-[Fe2B]	-4.19603	-4.19761
icsd-105521-10-[Al5W]	-4.19379	-4.19707
icsd-611176-01-[Fe2P]	-4.19184	-4.19103
icsd-59508-01-[AuCu]	-4.19055	-4.19142
icsd-650527-01-[CsCl]	-4.19055	-4.19142
icsd-633467-01-[FeSe(tP2)]	-4.19055	-4.19142
icsd-108707-01-[HgMn]	-4.19055	-4.19142
icsd-42428-01-[Fe3Pt]	-4.19055	-4.19145
icsd-106325-01-[BiIn]	-4.19053	-4.19132
icsd-102712-01-[CoU]	-4.1903	-4.19136
icsd-639227-10-[Si2U3]	-4.18682	-4.18606
icsd-16504-01-[CrSi2]	-4.18579	-4.18543
icsd-155842-10-[Co5Fe11]	-4.18278	-4.18729
icsd-625334-10-[Laves(2H)-MgZn2]	-4.18205	-4.18149
icsd-639879-10-[In5In4]	-4.1761	-4.17549
icsd-42773-10-[IrGe4]	-4.17161	-4.18816
icsd-652553-10-[AlCr2-MoSi2]	-4.16758	-4.16769
icsd-105726-01-[Pd5Ti3]	-4.16755	-4.16716
icsd-58607-10-[Au2Ti]	-4.16753	-4.16771
icsd-58471-01-[CuZr2]	-4.16711	-4.16774
icsd-629380-10-[Al3Os2]	-4.16629	-4.16746
icsd-59586-01-[Pd5Th3]	-4.16263	-4.1769
icsd-648748-10-[Pd4Se]	-4.1625	-4.16405
icsd-103995-01-[Ga3Ti2]	-4.1509	-4.14397
icsd-610464-10-[PbClF/Cu2Sb]	-4.14673	-4.15041
icsd-16606-01-[Nb3Te4]	-4.13959	-4.13869
icsd-409859-10-[La2Sb]	-4.13184	-4.13181
icsd-409859-01-[La2Sb]	-4.11073	-4.11053
icsd-185626-10-[Al3Ni2]	-4.10346	-4.10113
icsd-610464-01-[PbClF/Cu2Sb]	-4.10007	-4.10072
icsd-103995-10-[Ga3Ti2]	-4.09891	-4.09948
icsd-16606-10-[Nb3Te4]	-4.09762	-4.0992
icsd-635642-01-[Hg5Mn2]	-4.09576	-4.09779
icsd-240119-01-[AlLi]	-4.09387	-4.09399
icsd-611457-01-[NbAs]	-4.09383	-4.094
icsd-105636-01-[PbU]	-4.09383	-4.09397
icsd-5258-01-[FeSi2]	-4.09348	-4.09367
icsd-150584-10-[Fe13Ge3]	-4.09186	-4.11426
icsd-59586-10-[Pd5Th3]	-4.09041	-4.09042
icsd-260285-10-[UCl3]	-4.08388	-4.08419
icsd-104506-10-[Ni3Sn]	-4.08388	-4.08421
icsd-189695-01-[CuHg2Ti]	-4.07124	-4.07037
icsd-188260-10-[Heusler-AlCu2Mn]	-4.07124	-4.07037
icsd-635208-10-[CoGa3]	-4.06903	-4.07151
icsd-629406-10-[Cu4Ti3]	-4.06694	-4.06793
icsd-167735-10-[Ru2B3]	-4.06564	-4.06529
icsd-639879-01-[In5In4]	-4.0481	-4.04709
icsd-248490-10-[Pt2Si]	-4.04674	-4.04546
icsd-638227-10-[Fluorite-CaF2]	-4.04674	-4.04546
icsd-169457-10-[ZrH2]	-4.04672	-4.04544
icsd-629380-01-[Al3Os2]	-4.03719	-4.03772
icsd-106786-10-[Hg2Pt]	-4.02304	-4.02245
icsd-69557-10-[CdI2(hP9)]	-4.01428	-4.01384
icsd-105726-10-[Pd5Ti3]	-4.00258	-4.00261
icsd-239-01-[Cu3Se2]	-3.99036	-3.99034
icsd-649037-10-[Ni3Ti]	-3.98909	-3.99208
icsd-161109-01-[CoSn]	-3.98771	-3.98385
icsd-155842-01-[Co5Fe11]	-3.98264	-3.98507
icsd-629406-01-[Cu4Ti3]	-3.97651	-3.97507
icsd-659829-10-[Al2Li3]	-3.97049	-3.9702
icsd-635060-01-[Fersilicite-FeSi]	-3.97007	-3.97011
icsd-239-10-[Cu3Se2]	-3.95827	-3.95844
icsd-58471-10-[CuZr2]	-3.94651	-3.94663
icsd-652553-01-[AlCr2-MoSi2]	-3.9465	-3.94663
icsd-58607-01-[Au2Ti]	-3.94645	-3.94663
icsd-626692-01-[Nickeline-NiAs]	-3.93823	-3.93863
icsd-168897-01-[LaI]	-3.93822	-3.93862
icsd-609153-10-[AlPt3]	-3.93814	-3.93774
icsd-181127-01-[Auricupride-AuCu3]	-3.93814	-3.93782
icsd-648572-10-[CuInPt2]	-3.93813	-3.93782
icsd-99787-01-[Fe3Pt]	-3.93811	-3.9378
icsd-69199-10-[U3Si]	-3.93808	-3.93774
icsd-659829-01-[Al2Li3]	-3.93348	-3.93094
icsd-161133-01-[Fe2Si(HT)]	-3.92512	-3.92519
icsd-105948-10-[InNi2]	-3.92511	-3.92519
icsd-618702-01-[ScTe]	-3.92335	-3.92314
icsd-611618-01-[TiAs]	-3.92334	-3.92314
icsd-100654-01-[BiSe]	-3.92259	-3.92227
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-3.90594	-3.90545
icsd-52294-01-[GeTe(supercell)]	-3.90561	-3.90517
icsd-659806-01-[GeTe(subcell)]	-3.90561	-3.90517
icsd-639037-01-[HgIn]	-3.90559	-3.90516
icsd-644708-01-[WC]	-3.87842	-3.8791
icsd-659856-01-[LiPt]	-3.87839	-3.8791
icsd-618295-01-[MoC1-x]	-3.87758	-3.87435
icsd-416747-10-[Al3Zr]	-3.86705	-3.86794
icsd-640726-01-[CuSmP2]	-3.86699	-3.86796
icsd-643301-10-[Au3Cd]	-3.86638	-3.86806
icsd-58745-01-[Fe6Ge6Mg]	-3.86499	-3.85799
icsd-639148-10-[NiHg4]	-3.85047	-3.85184
icsd-108762-10-[Hg4Pt]	-3.85047	-3.85184
icsd-424636-10-[MnGa4]	-3.85046	-3.85184
icsd-55492-01-[BaPt]	-3.82983	-3.8293
icsd-262070-01-[AlLi(hP8)]	-3.82794	-3.82821
icsd-625334-01-[Laves(2H)-MgZn2]	-3.81998	-3.81941
icsd-30446-10-[Fe2B]	-3.81481	-3.81427
icsd-105191-10-[Al3Ti]	-3.79127	-3.79122
icsd-420250-10-[LiPd2Tl]	-3.79127	-3.79122
icsd-635642-10-[Hg5Mn2]	-3.78071	-3.78133
icsd-648748-01-[Pd4Se]	-3.77973	-3.77957
icsd-107998-01-[MoNi4]	-3.77963	-3.77937
icsd-150584-01-[Fe13Ge3]	-3.7738	-3.77506
icsd-655706-10-[Cu2Te(HT)]	-3.77144	-3.77136
icsd-103775-01-[NaTl]	-3.76225	-3.75719
icsd-188260-01-[Heusler-AlCu2Mn]	-3.75601	-3.75884
icsd-189695-10-[CuHg2Ti]	-3.75601	-3.75885
icsd-42773-01-[IrGe4]	-3.74986	-3.74997
icsd-106786-01-[Hg2Pt]	-3.73877	-3.73806
icsd-42472-01-[CoO]	-3.72539	-3.72488
icsd-181788-01-[NaCl]	-3.72539	-3.72492
icsd-185626-01-[Al3Ni2]	-3.71104	-3.70913
icsd-16504-10-[CrSi2]	-3.70987	-3.70968
icsd-73839-10-[Ni3S2]	-3.69468	-3.69387
icsd-73839-01-[Ni3S2]	-3.66844	-3.66768
icsd-639227-01-[Si2U3]	-3.66694	-3.66673
icsd-5258-10-[FeSi2]	-3.65278	-3.65319
icsd-69557-01-[CdI2(hP9)]	-3.64531	-3.64457
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.6433	-3.64109
icsd-246555-10-[Co2Nd]	-3.64115	-3.64263
icsd-611176-10-[Fe2P]	-3.6111	-3.61356
icsd-58745-10-[Fe6Ge6Mg]	-3.55772	-3.55823
icsd-105521-01-[Al5W]	-3.52593	-3.52605
icsd-167735-01-[Ru2B3]	-3.52122	-3.52183
icsd-97006-01-[InMg2]	-3.43851	-3.4387
icsd-248490-01-[Pt2Si]	-3.41296	-3.41272
icsd-638227-01-[Fluorite-CaF2]	-3.41296	-3.41275
icsd-169457-01-[ZrH2]	-3.41295	-3.41273
icsd-655706-01-[Cu2Te(HT)]	-3.34172	-3.34164
icsd-635208-01-[CoGa3]	-3.17871	-3.17833
icsd-639148-01-[NiHg4]	-2.7431	-2.74201
icsd-424636-01-[MnGa4]	-2.74301	-2.74203
icsd-108762-01-[Hg4Pt]	-2.74301	-2.74202

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.476	7.604	7.604	7.604	90.0	90.0	90.0
DFT	27.419	7.598	7.598	7.598	90.0	90.0	90.0

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

1	2	3	4	5	6
96.3	60.1	60.1	0.0	0.0	0.0
60.1	96.3	60.1	0.0	0.0	0.0
60.1	60.1	96.3	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	44.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.832	5.901	4.365	5.975	90.0	90.0	111.71
DFT	23.905	5.109	5.109	6.345	90.0	90.0	120.0

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

1	2	3	4	5	6
149.0	49.6	39.4	0.0	0.0	-6.0
49.6	117.3	41.5	0.0	0.0	21.0
39.4	41.5	103.9	0.0	0.0	-1.0
0.0	0.0	0.0	37.1	-6.2	0.0
0.0	0.0	0.0	-6.2	23.9	0.0
-6.0	21.0	-1.0	0.0	0.0	43.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.39	3.585	3.585	5.1	90.0	90.0	120.0
DFT	28.225	3.573	3.573	5.106	90.0	90.0	120.0

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

1	2	3	4	5	6
66.1	34.1	55.3	0.0	0.0	0.0
34.1	66.1	55.3	0.0	0.0	0.0
55.3	55.3	91.1	0.0	0.0	0.0
0.0	0.0	0.0	31.4	0.0	0.0
0.0	0.0	0.0	0.0	31.4	0.0
0.0	0.0	0.0	0.0	0.0	16.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.894	7.142	7.142	4.522	90.0	90.0	108.37
DFT	21.33	6.698	6.698	4.754	90.0	90.0	90.0

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

1	2	3	4	5	6
100.7	78.2	58.7	0.0	0.0	-1.5
78.2	109.7	59.3	0.0	0.0	15.0
58.7	59.3	148.3	0.0	0.0	0.9
0.0	0.0	0.0	44.1	20.3	0.0
0.0	0.0	0.0	20.3	30.6	0.0
-1.5	15.0	0.9	0.0	0.0	35.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.423	4.954	4.954	9.917	90.0	90.0	90.0
DFT	30.53	4.904	4.904	10.156	90.0	90.0	90.0

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

1	2	3	4	5	6
79.1	43.0	32.9	0.0	0.0	0.0
43.0	79.1	32.9	0.0	0.0	0.0
32.9	32.9	87.1	0.0	0.0	0.0
0.0	0.0	0.0	33.8	0.0	0.0
0.0	0.0	0.0	0.0	33.8	0.0
0.0	0.0	0.0	0.0	0.0	43.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.476	3.802	3.802	3.802	90.0	90.0	90.0
DFT	27.477	3.802	3.802	3.802	90.0	90.0	90.0

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

1	2	3	4	5	6
96.3	60.1	60.1	0.0	0.0	0.0
60.1	96.3	60.1	0.0	0.0	0.0
60.1	60.1	96.3	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	44.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.039	4.451	4.451	4.451	90.0	90.0	90.0
DFT	21.962	4.445	4.445	4.445	90.0	90.0	90.0

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

1	2	3	4	5	6
137.2	32.0	32.0	0.0	0.0	0.0
32.0	137.2	32.0	0.0	0.0	0.0
32.0	32.0	137.2	0.0	0.0	0.0
0.0	0.0	0.0	52.5	0.0	0.0
0.0	0.0	0.0	0.0	52.5	0.0
0.0	0.0	0.0	0.0	0.0	52.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.476	4.414	4.414	7.539	90.0	90.0	90.0
DFT	24.319	4.357	4.357	7.685	90.0	90.0	90.0

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

1	2	3	4	5	6
66.1	26.5	40.7	0.0	0.0	0.0
26.5	66.1	40.7	0.0	0.0	0.0
40.7	40.7	123.8	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	44.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.472	4.953	4.953	19.876	90.0	90.0	90.0
DFT	30.61	4.92	4.92	20.229	90.0	90.0	90.0

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

1	2	3	4	5	6
80.3	21.1	29.7	0.0	0.0	0.0
21.1	80.3	29.7	0.0	0.0	0.0
29.7	29.7	90.5	0.0	0.0	0.0
0.0	0.0	0.0	30.0	0.0	0.0
0.0	0.0	0.0	0.0	30.0	0.0
0.0	0.0	0.0	0.0	0.0	38.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.604	6.117	6.117	6.117	90.0	90.0	90.0
DFT	28.51	6.11	6.11	6.11	90.0	90.0	90.0

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

1	2	3	4	5	6
2.3	62.7	62.7	0.0	0.0	0.0
62.7	2.3	62.7	0.0	0.0	0.0
62.7	62.7	2.3	0.0	0.0	0.0
0.0	0.0	0.0	-426853.8	0.0	0.0
0.0	0.0	0.0	0.0	-426853.8	0.0
0.0	0.0	0.0	0.0	0.0	-426853.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.193	8.102	8.102	4.295	90.0	90.0	90.0
DFT	28.055	8.068	8.068	4.31	90.0	90.0	90.0

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

1	2	3	4	5	6
-302493.0	302605.9	35.6	0.0	0.0	0.0
302605.9	-302493.0	35.6	0.0	0.0	0.0
35.6	35.6	53.2	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.32	6.682	6.682	4.618	90.0	90.0	120.0
DFT	22.338	6.692	6.692	4.607	90.0	90.0	120.0

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

1	2	3	4	5	6
80.8	35.7	40.9	0.0	0.0	0.0
35.7	80.8	40.9	0.0	0.0	0.0
40.9	40.9	150.5	0.0	0.0	0.0
0.0	0.0	0.0	56.5	0.0	0.0
0.0	0.0	0.0	0.0	56.5	0.0
0.0	0.0	0.0	0.0	0.0	22.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.53	3.926	15.571	8.99	90.0	90.0	90.0
DFT	30.532	3.828	15.786	9.094	90.0	90.0	90.0

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

1	2	3	4	5	6
39.3	41.5	41.5	0.0	0.0	0.0
41.5	74.8	40.8	0.0	0.0	0.0
41.5	40.8	74.8	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	13.0	0.0
0.0	0.0	0.0	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.519	4.796	4.796	8.483	90.0	90.0	90.0
DFT	32.081	4.792	4.792	8.382	90.0	90.0	90.0

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

1	2	3	4	5	6
58.5	61.6	31.0	0.0	0.0	0.0
61.6	58.5	31.0	0.0	0.0	0.0
31.0	31.0	69.1	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	25.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.304	7.032	7.032	5.662	90.0	90.0	120.0
DFT	30.8	7.214	7.214	5.468	90.0	90.0	120.0

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

1	2	3	4	5	6
97.9	40.4	42.0	0.0	0.0	0.0
40.4	97.9	42.0	0.0	0.0	0.0
42.0	42.0	94.8	0.0	0.0	0.0
0.0	0.0	0.0	22.8	0.0	0.0
0.0	0.0	0.0	0.0	22.8	0.0
0.0	0.0	0.0	0.0	0.0	28.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.221	6.968	6.968	11.498	90.0	90.0	120.0
DFT	30.801	7.085	7.085	11.336	90.0	90.0	120.0

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

1	2	3	4	5	6
82.7	30.4	18.1	0.0	0.0	0.0
30.4	82.7	18.1	0.0	0.0	0.0
18.1	18.1	83.1	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	26.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.237	7.459	7.459	4.106	90.0	90.0	83.8
DFT	25.326	8.682	8.682	3.492	90.0	90.0	120.0

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

1	2	3	4	5	6
94.7	45.0	39.7	0.0	0.0	13.5
45.0	88.9	41.8	0.0	0.0	12.9
39.7	41.8	60.4	0.0	0.0	-9.6
0.0	0.0	0.0	27.0	2.6	0.0
0.0	0.0	0.0	2.6	27.5	0.0
13.5	12.9	-9.6	0.0	0.0	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.757	7.909	7.909	4.917	90.0	90.0	90.0
DFT	31.724	8.062	8.062	4.881	90.0	90.0	90.0

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

1	2	3	4	5	6
79.6	40.4	44.6	0.0	0.0	-1.8
40.4	79.6	44.6	0.0	0.0	1.8
44.6	44.6	82.7	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
-1.8	1.8	0.0	0.0	0.0	18.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.605	5.752	5.752	9.468	90.0	90.0	120.0
DFT	22.58	5.751	5.751	9.46	90.0	90.0	120.0

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

1	2	3	4	5	6
136.8	37.2	50.9	0.0	0.0	0.0
37.2	136.8	50.9	0.0	0.0	0.0
50.9	50.9	105.6	0.0	0.0	0.0
0.0	0.0	0.0	44.6	0.0	0.0
0.0	0.0	0.0	0.0	44.6	0.0
0.0	0.0	0.0	0.0	0.0	49.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.765	5.897	5.897	8.897	90.0	90.0	120.0
DFT	29.168	5.852	5.852	8.851	90.0	90.0	120.0

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

1	2	3	4	5	6
62.7	27.9	8.5	0.0	0.0	0.0
27.9	62.7	8.5	0.0	0.0	0.0
8.5	8.5	79.6	0.0	0.0	0.0
0.0	0.0	0.0	-3.8	0.0	0.0
0.0	0.0	0.0	0.0	-3.8	0.0
0.0	0.0	0.0	0.0	0.0	17.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.156	7.843	7.843	7.843	90.0	90.0	90.0
DFT	30.747	7.894	7.894	7.894	90.0	90.0	90.0

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

1	2	3	4	5	6
22.7	43.0	43.0	0.0	0.0	0.0
43.0	22.7	43.0	0.0	0.0	0.0
43.0	43.0	22.7	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	10.1	0.0
0.0	0.0	0.0	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.508	5.534	5.534	6.902	90.0	90.0	120.0
DFT	30.397	5.463	5.463	7.056	90.0	90.0	120.0

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

1	2	3	4	5	6
70.2	52.3	26.2	0.0	0.0	0.0
52.3	70.2	26.2	0.0	0.0	0.0
26.2	26.2	88.3	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	7.7	0.0
0.0	0.0	0.0	0.0	0.0	8.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.087	4.991	4.991	4.991	90.0	90.0	90.0
DFT	30.873	4.98	4.98	4.98	90.0	90.0	90.0

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

1	2	3	4	5	6
74.2	17.8	17.8	0.0	0.0	0.0
17.8	74.2	17.8	0.0	0.0	0.0
17.8	17.8	74.2	0.0	0.0	0.0
0.0	0.0	0.0	32.5	0.0	0.0
0.0	0.0	0.0	0.0	32.5	0.0
0.0	0.0	0.0	0.0	0.0	32.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.84	3.849	3.849	9.306	90.0	90.0	120.0
DFT	29.797	3.813	3.813	9.468	90.0	90.0	120.0

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

1	2	3	4	5	6
30.2	22.4	35.9	0.0	0.0	0.0
22.4	30.2	35.9	0.0	0.0	0.0
35.9	35.9	101.4	0.0	0.0	0.0
0.0	0.0	0.0	48.3	0.0	0.0
0.0	0.0	0.0	0.0	48.3	0.0
0.0	0.0	0.0	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.698	4.432	4.432	9.244	90.0	90.0	90.0
DFT	22.419	4.469	4.469	8.981	90.0	90.0	90.0

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

1	2	3	4	5	6
66.3	47.2	34.4	0.0	0.0	0.0
47.2	66.3	34.4	0.0	0.0	0.0
34.4	34.4	34.3	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	9.5	0.0
0.0	0.0	0.0	0.0	0.0	66.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.285	8.344	8.344	4.35	90.0	90.0	90.0
DFT	31.03	8.092	8.092	4.739	90.0	90.0	90.0

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

1	2	3	4	5	6
71.3	37.4	38.3	0.0	0.0	0.0
37.4	71.3	38.3	0.0	0.0	0.0
38.3	38.3	63.3	0.0	0.0	0.0
0.0	0.0	0.0	27.2	0.0	0.0
0.0	0.0	0.0	0.0	27.2	0.0
0.0	0.0	0.0	0.0	0.0	21.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.527	7.118	7.118	8.076	90.0	90.0	120.0
DFT	29.401	7.101	7.101	8.08	90.0	90.0	120.0

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

1	2	3	4	5	6
49.1	30.0	34.9	0.0	0.0	0.0
30.0	49.1	34.9	0.0	0.0	0.0
34.9	34.9	89.0	0.0	0.0	0.0
0.0	0.0	0.0	20.8	0.0	0.0
0.0	0.0	0.0	0.0	20.8	0.0
0.0	0.0	0.0	0.0	0.0	9.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.4	6.19	4.615	8.623	90.0	90.0	111.89
DFT	25.332	5.465	5.465	8.815	90.0	90.0	120.0

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

1	2	3	4	5	6
-91212.8	26799.0	-35538.1	10128.2	25202.4	-58497.8
26799.0	37978.0	35589.8	-10128.1	-25202.3	-6097.2
-35538.1	35589.8	112.5	0.0	0.0	-35563.9
10128.2	-10128.1	0.0	-40524.6	-70650.4	10124.3
25202.4	-25202.3	0.0	-70650.4	-100810.3	25203.9
-58497.8	-6097.2	-35563.9	10124.3	25203.9	-25591.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.201	7.484	7.484	7.484	90.0	90.0	90.0
DFT	25.75	7.441	7.441	7.441	90.0	90.0	90.0

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

1	2	3	4	5	6
-24.4	46.5	46.5	0.0	-53666.1	0.0
46.5	-24.4	46.5	0.0	54975.3	0.0
46.5	46.5	-24.4	0.0	-53668.1	0.0
0.0	0.0	0.0	-569156.8	0.0	0.0
-53666.1	54975.3	-53668.1	0.0	-367553.1	0.0
0.0	0.0	0.0	0.0	0.0	-569156.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.957	6.43	6.43	9.811	90.0	90.0	120.0
DFT	22.005	6.43	6.43	9.835	90.0	90.0	120.0

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

1	2	3	4	5	6
96.6	15.7	30.4	0.0	0.0	0.0
15.7	96.6	30.4	0.0	0.0	0.0
30.4	30.4	134.9	0.0	0.0	0.0
0.0	0.0	0.0	44.4	0.0	0.0
0.0	0.0	0.0	0.0	44.4	0.0
0.0	0.0	0.0	0.0	0.0	40.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.099	4.41	4.41	19.008	90.0	90.0	90.0
DFT	22.351	4.454	4.454	18.026	90.0	90.0	90.0

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

1	2	3	4	5	6
81.4	22.0	29.1	0.0	0.0	0.0
22.0	81.4	29.1	0.0	0.0	0.0
29.1	29.1	42.4	0.0	0.0	0.0
0.0	0.0	0.0	45.2	0.0	0.0
0.0	0.0	0.0	0.0	45.2	0.0
0.0	0.0	0.0	0.0	0.0	46.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.476	3.802	3.802	3.802	90.0	90.0	90.0
DFT	27.476	3.802	3.802	3.802	90.0	90.0	90.0

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

1	2	3	4	5	6
96.3	60.1	60.1	0.0	0.0	0.0
60.1	96.3	60.1	0.0	0.0	0.0
60.1	60.1	96.3	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	44.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.459	7.002	7.002	7.002	90.0	90.0	90.0
DFT	21.529	7.01	7.01	7.01	90.0	90.0	90.0

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

1	2	3	4	5	6
50.9	52.2	52.2	0.0	0.0	0.0
52.2	50.9	52.2	0.0	0.0	0.0
52.2	52.2	50.9	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	16.3	0.0
0.0	0.0	0.0	0.0	0.0	16.3