pair-50 (Mg-In-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	Mg
0.25	-0.0753	icsd-609153-10-[AlPt3]
0.25	-0.0753	icsd-648572-10-[CuInPt2]
0.25	-0.0753	icsd-69199-10-[U3Si]
0.25	-0.0753	icsd-181127-01-[Auricupride-AuCu3]
0.25	-0.0753	icsd-99787-01-[Fe3Pt]
0.4	-0.0818	icsd-103995-10-[Ga3Ti2]
0.5	-0.0799	icsd-42428-01-[Fe3Pt]
0.5	-0.0799	icsd-108707-01-[HgMn]
0.5	-0.0799	icsd-633467-01-[FeSe(tP2)]
0.5	-0.0799	icsd-59508-01-[AuCu]
0.5	-0.0799	icsd-106325-01-[BiIn]
0.6	-0.0744	icsd-239-10-[Cu3Se2]
0.8	-0.045	icsd-167735-10-[Ru2B3]
1.0	0.0	In

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-97006-10-[InMg2]	-2.24592	-2.24242
icsd-105521-10-[Al5W]	-2.20971	-2.20925
icsd-58745-01-[Fe6Ge6Mg]	-2.19564	-2.18455
icsd-107998-10-[MoNi4]	-2.1909	-2.19035
icsd-150584-10-[Fe13Ge3]	-2.16931	-2.17031
icsd-640726-10-[CuSmP2]	-2.16071	-2.1595
icsd-643301-01-[Au3Cd]	-2.1607	-2.15951
icsd-416747-01-[Al3Zr]	-2.1607	-2.15951
icsd-69199-01-[U3Si]	-2.16028	-2.16159
icsd-609153-01-[AlPt3]	-2.16028	-2.16191
icsd-648572-01-[CuInPt2]	-2.16027	-2.16135
icsd-99787-10-[Fe3Pt]	-2.16027	-2.16135
icsd-181127-10-[Auricupride-AuCu3]	-2.16027	-2.16135
icsd-105191-01-[Al3Ti]	-2.15918	-2.15983
icsd-420250-01-[LiPd2Tl]	-2.15918	-2.15983
icsd-649037-01-[Ni3Ti]	-2.15474	-2.15262
icsd-260285-01-[UCl3]	-2.149	-2.14374
icsd-104506-01-[Ni3Sn]	-2.14899	-2.14426
icsd-42773-10-[IrGe4]	-2.14374	-2.14595
icsd-648748-10-[Pd4Se]	-2.13537	-2.1361
icsd-635642-01-[Hg5Mn2]	-2.12667	-2.12866
icsd-155842-10-[Co5Fe11]	-2.11659	-2.11726
icsd-188260-10-[Heusler-AlCu2Mn]	-2.11569	-2.12034
icsd-189695-01-[CuHg2Ti]	-2.11569	-2.12034
icsd-58607-10-[Au2Ti]	-2.09497	-2.09441
icsd-652553-10-[AlCr2-MoSi2]	-2.09491	-2.09442
icsd-58471-01-[CuZr2]	-2.09483	-2.09442
icsd-69557-10-[CdI2(hP9)]	-2.09363	-2.09525
icsd-5258-01-[FeSi2]	-2.09169	-2.09217
icsd-16504-01-[CrSi2]	-2.0915	-2.09363
icsd-167735-10-[Ru2B3]	-2.08686	-2.08594
icsd-611176-01-[Fe2P]	-2.07971	-2.07465
icsd-105726-01-[Pd5Ti3]	-2.07157	-2.0719
icsd-59586-01-[Pd5Th3]	-2.06268	-2.06442
icsd-30446-01-[Fe2B]	-2.0615	-2.06184
icsd-103995-01-[Ga3Ti2]	-2.06006	-2.05971
icsd-629380-10-[Al3Os2]	-2.05711	-2.05703
icsd-105948-01-[InNi2]	-2.04855	-2.04895
icsd-161133-10-[Fe2Si(HT)]	-2.04855	-2.04895
icsd-409859-10-[La2Sb]	-2.03577	-2.03332
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.03555	-2.03571
icsd-610464-10-[PbClF/Cu2Sb]	-2.03277	-2.02915
icsd-424636-10-[MnGa4]	-2.02327	-2.02338
icsd-108762-10-[Hg4Pt]	-2.02327	-2.02338
icsd-639148-10-[NiHg4]	-2.02327	-2.02338
icsd-629406-10-[Cu4Ti3]	-2.0188	-2.0082
icsd-635208-10-[CoGa3]	-2.01528	-2.03686
icsd-185626-10-[Al3Ni2]	-1.99975	-2.00262
icsd-639879-10-[In5In4]	-1.99752	-1.99906
icsd-106325-01-[BiIn]	-1.99535	-1.99769
icsd-42428-01-[Fe3Pt]	-1.99535	-1.99844
icsd-108707-01-[HgMn]	-1.99527	-1.9977
icsd-59508-01-[AuCu]	-1.99527	-1.9977
icsd-633467-01-[FeSe(tP2)]	-1.99527	-1.9977
icsd-106786-10-[Hg2Pt]	-1.99194	-1.99561
icsd-638227-10-[Fluorite-CaF2]	-1.9917	-1.99155
icsd-248490-10-[Pt2Si]	-1.9917	-1.99201
icsd-169457-10-[ZrH2]	-1.99169	-1.99194
icsd-611457-01-[NbAs]	-1.98622	-1.98518
icsd-105636-01-[PbU]	-1.98622	-1.98518
icsd-659829-01-[Al2Li3]	-1.9858	-1.9924
icsd-52294-01-[GeTe(supercell)]	-1.98464	-1.98562
icsd-639037-01-[HgIn]	-1.98463	-1.98562
icsd-659806-01-[GeTe(subcell)]	-1.98463	-1.98562
icsd-611618-01-[TiAs]	-1.98139	-1.98022
icsd-618702-01-[ScTe]	-1.98138	-1.98022
icsd-639227-10-[Si2U3]	-1.9804	-1.9792
icsd-655706-10-[Cu2Te(HT)]	-1.97768	-1.97844
icsd-626692-01-[Nickeline-NiAs]	-1.97711	-1.9791
icsd-168897-01-[LaI]	-1.97698	-1.97909
icsd-102712-01-[CoU]	-1.97548	-1.975
icsd-650527-01-[CsCl]	-1.97213	-1.97335
icsd-239-10-[Cu3Se2]	-1.97124	-1.97117
icsd-100654-01-[BiSe]	-1.96709	-1.96729
icsd-625334-01-[Laves(2H)-MgZn2]	-1.96614	-1.96574
icsd-659856-01-[LiPt]	-1.96421	-1.96419
icsd-644708-01-[WC]	-1.9642	-1.96419
icsd-635060-01-[Fersilicite-FeSi]	-1.95784	-1.95611
icsd-246555-10-[Co2Nd]	-1.93815	-1.9379
icsd-618295-01-[MoC1-x]	-1.9274	-1.92659
icsd-16606-01-[Nb3Te4]	-1.91437	-1.91144
icsd-16606-10-[Nb3Te4]	-1.91382	-1.9088
icsd-103995-10-[Ga3Ti2]	-1.91355	-1.91233
icsd-240119-01-[AlLi]	-1.90802	-1.90547
icsd-103775-01-[NaTl]	-1.90802	-1.90613
icsd-73839-10-[Ni3S2]	-1.90138	-1.86161
icsd-629406-01-[Cu4Ti3]	-1.8988	-1.89691
icsd-629380-01-[Al3Os2]	-1.88385	-1.88362
icsd-161109-01-[CoSn]	-1.87791	-1.87775
icsd-639879-01-[In5In4]	-1.86611	-1.86767
icsd-105726-10-[Pd5Ti3]	-1.85934	-1.85985
icsd-262070-01-[AlLi(hP8)]	-1.85393	-1.85399
icsd-659829-10-[Al2Li3]	-1.83707	-1.83744
icsd-59586-10-[Pd5Th3]	-1.83036	-1.82823
icsd-161133-01-[Fe2Si(HT)]	-1.82909	-1.82717
icsd-105948-10-[InNi2]	-1.82909	-1.82717
icsd-611176-10-[Fe2P]	-1.82908	-1.85033
icsd-639227-01-[Si2U3]	-1.8288	-1.82883
icsd-16504-10-[CrSi2]	-1.82811	-1.82783
icsd-55492-01-[BaPt]	-1.81828	-1.81901
icsd-58471-10-[CuZr2]	-1.817	-1.81705
icsd-239-01-[Cu3Se2]	-1.81699	-1.82222
icsd-58607-01-[Au2Ti]	-1.81699	-1.81706
icsd-652553-01-[AlCr2-MoSi2]	-1.81693	-1.81705
icsd-185626-01-[Al3Ni2]	-1.80968	-1.79541
icsd-69557-01-[CdI2(hP9)]	-1.80846	-1.81484
icsd-610464-01-[PbClF/Cu2Sb]	-1.80577	-1.80922
icsd-409859-01-[La2Sb]	-1.80054	-1.8021
icsd-155842-01-[Co5Fe11]	-1.79355	-1.79091
icsd-648572-10-[CuInPt2]	-1.7825	-1.78206
icsd-181127-01-[Auricupride-AuCu3]	-1.7825	-1.78206
icsd-609153-10-[AlPt3]	-1.7825	-1.78251
icsd-99787-01-[Fe3Pt]	-1.78249	-1.78191
icsd-69199-10-[U3Si]	-1.78247	-1.78242
icsd-649037-10-[Ni3Ti]	-1.77986	-1.77777
icsd-260285-10-[UCl3]	-1.77738	-1.77802
icsd-104506-10-[Ni3Sn]	-1.77738	-1.77792
icsd-640726-01-[CuSmP2]	-1.77668	-1.7798
icsd-416747-10-[Al3Zr]	-1.77668	-1.7798
icsd-643301-10-[Au3Cd]	-1.77667	-1.7798
icsd-105191-10-[Al3Ti]	-1.77181	-1.7724
icsd-420250-10-[LiPd2Tl]	-1.77181	-1.7724
icsd-248490-01-[Pt2Si]	-1.7614	-1.7624
icsd-638227-01-[Fluorite-CaF2]	-1.7614	-1.7626
icsd-169457-01-[ZrH2]	-1.76138	-1.76234
icsd-181788-01-[NaCl]	-1.75952	-1.75855
icsd-42472-01-[CoO]	-1.75951	-1.75837
icsd-246555-01-[Co2Nd]	-1.74732	-1.74736
icsd-30446-10-[Fe2B]	-1.74705	-1.74703
icsd-625334-10-[Laves(2H)-MgZn2]	-1.73822	-1.73783
icsd-188260-01-[Heusler-AlCu2Mn]	-1.72463	-1.73478
icsd-189695-10-[CuHg2Ti]	-1.72463	-1.73478
icsd-5258-10-[FeSi2]	-1.7163	-1.71487
icsd-107998-01-[MoNi4]	-1.712	-1.71668
icsd-635642-10-[Hg5Mn2]	-1.69757	-1.6792
icsd-73839-01-[Ni3S2]	-1.69199	-1.69093
icsd-167735-01-[Ru2B3]	-1.68406	-1.68457
icsd-150584-01-[Fe13Ge3]	-1.676	-1.66916
icsd-105521-01-[Al5W]	-1.67521	-1.67702
icsd-106786-01-[Hg2Pt]	-1.67143	-1.67277
icsd-655706-01-[Cu2Te(HT)]	-1.65731	-1.65618
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-1.64571	-1.64615
icsd-42773-01-[IrGe4]	-1.62346	-1.6257
icsd-648748-01-[Pd4Se]	-1.60832	-1.60839
icsd-97006-01-[InMg2]	-1.60314	-1.60314
icsd-635208-01-[CoGa3]	-1.57741	-1.57012
icsd-58745-10-[Fe6Ge6Mg]	-1.47149	-1.47988
icsd-424636-01-[MnGa4]	-1.38428	-1.38413
icsd-108762-01-[Hg4Pt]	-1.38428	-1.38413
icsd-639148-01-[NiHg4]	-1.38428	-1.38413

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.076	7.276	7.276	7.276	90.0	90.0	90.0
DFT	24.18	7.287	7.287	7.287	90.0	90.0	90.0

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

1	2	3	4	5	6
32.8	36.0	36.0	0.0	0.0	0.0
36.0	32.8	36.0	0.0	0.0	0.0
36.0	36.0	32.7	0.0	0.0	0.0
0.0	0.0	0.0	14.7	0.0	0.0
0.0	0.0	0.0	0.0	14.7	0.0
0.0	0.0	0.0	0.0	0.0	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.094	5.064	5.064	6.24	90.0	90.0	120.0
DFT	23.497	5.098	5.098	6.264	90.0	90.0	120.0

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

1	2	3	4	5	6
76.6	44.9	33.1	0.0	0.0	0.0
44.9	76.6	33.1	0.0	0.0	0.0
33.1	33.1	104.3	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	9.2	0.0
0.0	0.0	0.0	0.0	0.0	15.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.392	3.321	3.321	5.108	90.0	90.0	120.0
DFT	24.54	3.375	3.375	4.976	90.0	90.0	120.0

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

1	2	3	4	5	6
60.0	31.0	24.7	0.0	0.0	0.0
31.0	60.0	24.7	0.0	0.0	0.0
24.7	24.7	73.5	0.0	0.0	0.0
0.0	0.0	0.0	12.4	0.0	0.0
0.0	0.0	0.0	0.0	12.4	0.0
0.0	0.0	0.0	0.0	0.0	14.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.919	7.166	7.166	4.464	90.0	90.0	90.0
DFT	23.156	7.15	7.15	4.529	90.0	90.0	90.0

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

1	2	3	4	5	6
55.9	26.6	33.6	0.0	0.0	-4.8
26.6	55.9	33.6	0.0	0.0	4.8
33.6	33.6	53.9	0.0	0.0	0.0
0.0	0.0	0.0	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	0.0
-4.8	4.8	0.0	0.0	0.0	18.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.577	4.698	4.698	9.27	90.0	90.0	90.0
DFT	25.63	4.66	4.66	9.441	90.0	90.0	90.0

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

1	2	3	4	5	6
47.7	21.8	17.4	0.0	0.0	0.0
21.8	47.7	17.4	0.0	0.0	0.0
17.4	17.4	46.5	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.423	3.655	3.655	3.655	90.0	90.0	90.0
DFT	24.191	3.644	3.644	3.644	90.0	90.0	90.0

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

1	2	3	4	5	6
37.4	47.0	47.0	0.0	0.0	0.0
47.0	37.4	47.0	0.0	0.0	0.0
47.0	47.0	37.4	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	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.884	4.507	4.507	4.507	90.0	90.0	90.0
DFT	22.967	4.512	4.512	4.512	90.0	90.0	90.0

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

1	2	3	4	5	6
48.9	27.5	27.5	0.0	0.0	0.0
27.5	48.9	27.5	0.0	0.0	0.0
27.5	27.5	48.9	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	24.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.272	4.369	4.369	7.628	90.0	90.0	90.0
DFT	24.549	4.407	4.407	7.584	90.0	90.0	90.0

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

1	2	3	4	5	6
41.2	44.6	31.1	0.0	0.0	0.0
44.6	41.2	31.1	0.0	0.0	0.0
31.1	31.1	64.3	0.0	0.0	0.0
0.0	0.0	0.0	-2.6	0.0	0.0
0.0	0.0	0.0	0.0	-2.6	0.0
0.0	0.0	0.0	0.0	0.0	27.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.782	4.7	4.7	18.675	90.0	90.0	90.0
DFT	25.69	4.674	4.674	18.819	90.0	90.0	90.0

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

1	2	3	4	5	6
50.4	27.1	25.5	0.0	0.0	0.0
27.1	50.4	25.5	0.0	0.0	0.0
25.5	25.5	51.2	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	8.2	0.0
0.0	0.0	0.0	0.0	0.0	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.85	5.836	5.836	5.836	90.0	90.0	90.0
DFT	24.688	5.824	5.824	5.824	90.0	90.0	90.0

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

1	2	3	4	5	6
32.7	35.8	35.8	0.0	0.0	0.0
35.8	32.7	35.8	0.0	0.0	0.0
35.8	35.8	32.7	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
0.0	0.0	0.0	0.0	0.0	4.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.38	7.944	7.944	4.022	90.0	90.0	90.0
DFT	24.909	7.898	7.898	3.994	90.0	90.0	90.0

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

1	2	3	4	5	6
42.7	65.2	42.3	0.0	0.0	0.0
65.2	42.7	42.3	0.0	0.0	0.0
42.3	42.3	46.6	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	7.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.887	6.393	6.393	5.172	90.0	90.0	120.0
DFT	22.929	6.36	6.36	5.237	90.0	90.0	120.0

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

1	2	3	4	5	6
69.9	37.0	31.3	0.0	0.0	0.0
37.0	69.9	31.3	0.0	0.0	0.0
31.3	31.3	72.6	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	14.1	0.0
0.0	0.0	0.0	0.0	0.0	16.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.893	3.316	15.514	9.06	90.0	90.0	90.0
DFT	25.545	3.356	15.451	8.869	90.0	90.0	90.0

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

1	2	3	4	5	6
48.7	25.8	22.8	0.0	0.0	0.0
25.8	41.8	32.4	0.0	0.0	0.0
22.8	32.4	31.3	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	4.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.396	4.67	4.67	7.262	90.0	90.0	90.0
DFT	26.437	4.466	4.466	7.953	90.0	90.0	90.0

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

1	2	3	4	5	6
54.3	26.3	30.3	0.0	0.0	0.0
26.3	54.3	30.3	0.0	0.0	0.0
30.3	30.3	74.8	0.0	0.0	0.0
0.0	0.0	0.0	-7.4	0.0	0.0
0.0	0.0	0.0	0.0	-7.4	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.813	6.61	6.61	5.457	90.0	90.0	120.0
DFT	25.849	6.581	6.581	5.513	90.0	90.0	120.0

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

1	2	3	4	5	6
51.3	34.0	25.6	0.0	0.0	0.0
34.0	51.3	25.6	0.0	0.0	0.0
25.6	25.6	31.4	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	8.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.891	6.628	6.628	10.887	90.0	90.0	120.0
DFT	25.658	6.607	6.607	10.86	90.0	90.0	120.0

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

1	2	3	4	5	6
52.7	34.4	30.1	0.0	0.0	0.0
34.4	52.7	30.1	0.0	0.0	0.0
30.1	30.1	42.4	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	9.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.677	3.282	14.996	8.658	90.0	90.0	90.0
DFT	23.452	3.384	14.714	8.477	90.0	90.0	90.0

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

1	2	3	4	5	6
63.4	27.5	27.5	0.0	0.0	0.0
27.5	62.0	31.6	0.0	0.0	0.0
27.5	31.6	62.0	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	10.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.203	7.454	7.454	4.716	90.0	90.0	90.0
DFT	26.095	7.442	7.442	4.711	90.0	90.0	90.0

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

1	2	3	4	5	6
47.4	29.2	28.8	0.0	0.0	1.4
29.2	47.4	28.8	0.0	0.0	-1.4
28.8	28.8	52.1	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
1.4	-1.4	0.0	0.0	0.0	7.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.577	5.923	5.923	9.709	90.0	90.0	120.0
DFT	24.608	5.903	5.903	9.785	90.0	90.0	120.0

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

1	2	3	4	5	6
34.3	23.7	29.2	0.0	49356.2	-0.1
23.7	48.2	26.0	0.0	49356.2	0.0
29.2	26.0	61.4	0.0	-32117.2	0.0
0.0	0.0	0.0	1.4	0.0	0.0
49356.2	49356.2	-32117.2	0.0	8.2	0.0
-0.1	0.0	0.0	0.0	0.0	11.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.805	5.64	5.64	8.429	90.0	90.0	120.0
DFT	25.31	5.654	5.654	8.227	90.0	90.0	120.0

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

1	2	3	4	5	6
60.9	35.8	29.9	0.0	0.0	0.0
35.8	60.9	29.9	0.0	0.0	0.0
29.9	29.9	51.7	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	0.5	0.0
0.0	0.0	0.0	0.0	0.0	12.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.125	7.477	7.477	7.477	90.0	90.0	90.0
DFT	26.335	7.497	7.497	7.497	90.0	90.0	90.0

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

1	2	3	4	5	6
15.3	22.7	22.7	0.0	0.0	0.0
22.7	15.3	22.7	0.0	0.0	0.0
22.7	22.7	15.3	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 (InNi2(B82)(x=0.67))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.205	5.647	4.688	6.585	90.0	74.08	114.52
DFT	25.8	5.282	5.282	6.407	90.0	90.0	120.0

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

1	2	3	4	5	6
41.2	22.0	22.3	0.5	2.4	0.7
22.0	40.7	21.9	1.5	2.1	-0.7
22.3	21.9	40.6	1.4	3.1	0.0
0.5	1.5	1.4	8.7	0.5	0.3
2.4	2.1	3.1	0.5	9.5	-0.9
0.7	-0.7	0.0	0.3	-0.9	9.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.973	4.701	4.701	4.701	90.0	90.0	90.0
DFT	25.576	4.677	4.677	4.677	90.0	90.0	90.0

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

1	2	3	4	5	6
55.4	35.0	35.0	0.0	0.0	0.0
35.0	55.4	35.0	0.0	0.0	0.0
35.0	35.0	55.4	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	0.0
0.0	0.0	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.615	3.342	3.342	10.177	90.0	90.0	120.0
DFT	24.268	3.375	3.375	9.842	90.0	90.0	120.0

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

1	2	3	4	5	6
58.8	29.7	21.6	0.0	0.0	0.0
29.7	58.9	21.6	0.0	0.0	0.0
21.6	21.6	68.1	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	14.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.429	4.451	4.451	9.056	90.0	90.0	90.0
DFT	23.102	4.513	4.513	9.075	90.0	90.0	90.0

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

1	2	3	4	5	6
49.6	27.5	27.2	0.0	0.0	0.0
27.5	49.6	27.2	0.0	0.0	0.0
27.2	27.2	59.7	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	26.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.85	8.922	8.922	3.247	90.0	90.0	90.0
DFT	26.051	7.754	7.754	4.333	90.0	90.0	90.0

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

1	2	3	4	5	6
35.4	38.6	28.5	0.0	0.0	0.0
38.6	35.4	28.5	0.0	0.0	0.0
28.5	28.5	52.8	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	12.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.279	5.769	5.769	10.523	90.0	90.0	120.0
DFT	27.1	6.471	6.471	8.968	90.0	90.0	120.0

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

1	2	3	4	5	6
48.6	28.5	29.6	0.0	0.0	0.0
28.5	48.6	29.6	0.0	0.0	0.0
29.6	29.6	54.1	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	10.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.786	5.519	5.519	8.114	90.0	90.0	120.0
DFT	23.622	5.478	5.478	8.181	90.0	90.0	120.0

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

1	2	3	4	5	6
55.4	26.0	27.9	0.0	0.0	0.0
26.0	55.4	27.9	0.0	0.0	0.0
27.9	27.9	76.7	0.0	0.0	0.0
0.0	0.0	0.0	-7.9	0.0	0.0
0.0	0.0	0.0	0.0	-7.9	0.0
0.0	0.0	0.0	0.0	0.0	14.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.555	7.324	7.324	7.324	90.0	90.0	90.0
DFT	24.918	7.36	7.36	7.36	90.0	90.0	90.0

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

1	2	3	4	5	6
23.8	35.7	35.7	0.0	0.0	0.0
35.7	23.8	35.7	0.0	0.0	0.0
35.7	35.7	23.8	0.0	0.0	0.0
0.0	0.0	0.0	18.3	0.0	0.0
0.0	0.0	0.0	0.0	18.3	0.0
0.0	0.0	0.0	0.0	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.892	6.382	6.382	10.382	90.0	90.0	120.0
DFT	22.961	6.363	6.363	10.478	90.0	90.0	120.0

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

1	2	3	4	5	6
64.7	30.8	24.7	0.0	0.0	0.0
30.8	64.7	24.7	0.0	0.0	0.0
24.7	24.7	70.7	0.0	0.0	0.0
0.0	0.0	0.0	13.8	0.0	0.0
0.0	0.0	0.0	0.0	13.8	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.609	4.491	4.491	17.934	90.0	90.0	90.0
DFT	22.964	4.529	4.529	17.913	90.0	90.0	90.0

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

1	2	3	4	5	6
49.8	27.3	29.1	0.0	0.0	0.0
27.3	49.8	29.1	0.0	0.0	0.0
29.1	29.1	51.7	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	24.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.581	3.291	3.291	4.354	90.0	90.0	90.0
DFT	23.804	3.282	3.282	4.421	90.0	90.0	90.0

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

1	2	3	4	5	6
47.4	15.9	23.8	0.0	0.0	0.0
15.9	47.4	23.8	0.0	0.0	0.0
23.8	23.8	55.5	0.0	0.0	0.0
0.0	0.0	0.0	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.0	0.0
0.0	0.0	0.0	0.0	0.0	13.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.324	7.2	7.2	7.2	90.0	90.0	90.0
DFT	23.072	7.174	7.174	7.174	90.0	90.0	90.0

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

1	2	3	4	5	6
41.7	48.8	48.8	0.0	0.0	0.0
48.8	41.7	48.8	0.0	0.0	0.0
48.8	48.8	41.7	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	0.0
0.0	0.0	0.0	0.0	30.8	0.0
0.0	0.0	0.0	0.0	0.0	30.8