gtinv-436 (Ca-Ge-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	Ca
0.3333	-0.604	icsd-638227-01-[Fluorite-CaF2]
0.3333	-0.604	icsd-248490-01-[Pt2Si]
0.3333	-0.604	icsd-169457-01-[ZrH2]
0.625	-0.5052	icsd-59586-01-[Pd5Th3]
1.0	0.0	Ge

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-59586-01-[Pd5Th3]	-3.54948	-3.54977
icsd-104506-01-[Ni3Sn]	-3.54279	-3.54198
icsd-260285-01-[UCl3]	-3.54278	-3.54198
icsd-649037-01-[Ni3Ti]	-3.53664	-3.53528
icsd-69199-01-[U3Si]	-3.51902	-3.51883
icsd-609153-01-[AlPt3]	-3.51902	-3.51883
icsd-181127-10-[Auricupride-AuCu3]	-3.51902	-3.51882
icsd-99787-10-[Fe3Pt]	-3.51901	-3.51882
icsd-648572-01-[CuInPt2]	-3.51901	-3.51882
icsd-611176-01-[Fe2P]	-3.49621	-3.49632
icsd-643301-01-[Au3Cd]	-3.48638	-3.48489
icsd-416747-01-[Al3Zr]	-3.48637	-3.48489
icsd-640726-10-[CuSmP2]	-3.48637	-3.48489
icsd-107998-10-[MoNi4]	-3.48514	-3.48556
icsd-246555-10-[Co2Nd]	-3.48143	-3.4805
icsd-42773-10-[IrGe4]	-3.47968	-3.48088
icsd-625334-01-[Laves(2H)-MgZn2]	-3.46114	-3.46166
icsd-167735-10-[Ru2B3]	-3.45235	-3.45236
icsd-105191-01-[Al3Ti]	-3.45086	-3.45066
icsd-420250-01-[LiPd2Tl]	-3.45086	-3.45066
icsd-409859-10-[La2Sb]	-3.43826	-3.43794
icsd-648748-10-[Pd4Se]	-3.43814	-3.43917
icsd-652553-10-[AlCr2-MoSi2]	-3.43185	-3.43169
icsd-58607-10-[Au2Ti]	-3.43185	-3.43169
icsd-58471-01-[CuZr2]	-3.43185	-3.43169
icsd-155842-10-[Co5Fe11]	-3.4212	-3.41806
icsd-150584-10-[Fe13Ge3]	-3.4108	-3.40866
icsd-105521-10-[Al5W]	-3.40982	-3.40988
icsd-105726-01-[Pd5Ti3]	-3.40686	-3.40627
icsd-610464-10-[PbClF/Cu2Sb]	-3.40002	-3.40069
icsd-97006-10-[InMg2]	-3.39861	-3.39824
icsd-629380-10-[Al3Os2]	-3.39123	-3.39106
icsd-58745-01-[Fe6Ge6Mg]	-3.3837	-3.37909
icsd-239-10-[Cu3Se2]	-3.3799	-3.38065
icsd-106786-10-[Hg2Pt]	-3.3731	-3.37091
icsd-30446-01-[Fe2B]	-3.37307	-3.37042
icsd-103995-01-[Ga3Ti2]	-3.36925	-3.36962
icsd-635642-01-[Hg5Mn2]	-3.35914	-3.36081
icsd-16504-01-[CrSi2]	-3.34329	-3.34347
icsd-106325-01-[BiIn]	-3.33246	-3.33305
icsd-42428-01-[Fe3Pt]	-3.33245	-3.33287
icsd-633467-01-[FeSe(tP2)]	-3.33245	-3.33245
icsd-59508-01-[AuCu]	-3.33245	-3.33245
icsd-108707-01-[HgMn]	-3.33245	-3.33244
icsd-69557-10-[CdI2(hP9)]	-3.32046	-3.32053
icsd-659829-01-[Al2Li3]	-3.31637	-3.31582
icsd-639879-10-[In5In4]	-3.31563	-3.31621
icsd-102712-01-[CoU]	-3.31541	-3.31579
icsd-650527-01-[CsCl]	-3.31523	-3.31496
icsd-161133-10-[Fe2Si(HT)]	-3.30645	-3.30635
icsd-105948-01-[InNi2]	-3.30645	-3.30635
icsd-188260-10-[Heusler-AlCu2Mn]	-3.29897	-3.29913
icsd-189695-01-[CuHg2Ti]	-3.29897	-3.29913
icsd-73839-10-[Ni3S2]	-3.29305	-3.29155
icsd-618295-01-[MoC1-x]	-3.29243	-3.29405
icsd-55492-01-[BaPt]	-3.28386	-3.2861
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-3.28371	-3.28695
icsd-5258-01-[FeSi2]	-3.28286	-3.28272
icsd-629406-10-[Cu4Ti3]	-3.2321	-3.23174
icsd-639227-01-[Si2U3]	-3.21203	-3.21277
icsd-639879-01-[In5In4]	-3.19787	-3.19795
icsd-655706-10-[Cu2Te(HT)]	-3.17993	-3.17953
icsd-639037-01-[HgIn]	-3.17392	-3.17418
icsd-659806-01-[GeTe(subcell)]	-3.17392	-3.17418
icsd-52294-01-[GeTe(supercell)]	-3.17392	-3.17418
icsd-611618-01-[TiAs]	-3.16952	-3.16955
icsd-618702-01-[ScTe]	-3.16952	-3.16955
icsd-639227-10-[Si2U3]	-3.16493	-3.1643
icsd-626692-01-[Nickeline-NiAs]	-3.16388	-3.16429
icsd-168897-01-[LaI]	-3.16388	-3.16429
icsd-105636-01-[PbU]	-3.16151	-3.16104
icsd-611457-01-[NbAs]	-3.16151	-3.16104
icsd-100654-01-[BiSe]	-3.15309	-3.15272
icsd-185626-10-[Al3Ni2]	-3.1519	-3.15507
icsd-635208-10-[CoGa3]	-3.15183	-3.15157
icsd-659856-01-[LiPt]	-3.13491	-3.13493
icsd-644708-01-[WC]	-3.13491	-3.13493
icsd-16606-10-[Nb3Te4]	-3.13065	-3.13337
icsd-635060-01-[Fersilicite-FeSi]	-3.12173	-3.12289
icsd-169457-01-[ZrH2]	-3.12127	-3.12107
icsd-638227-01-[Fluorite-CaF2]	-3.12126	-3.12108
icsd-248490-01-[Pt2Si]	-3.12126	-3.12106
icsd-611176-10-[Fe2P]	-3.10589	-3.10662
icsd-185626-01-[Al3Ni2]	-3.09421	-3.09203
icsd-105948-10-[InNi2]	-3.09085	-3.09056
icsd-161133-01-[Fe2Si(HT)]	-3.09085	-3.09056
icsd-629380-01-[Al3Os2]	-3.07779	-3.07802
icsd-239-01-[Cu3Se2]	-3.07626	-3.07462
icsd-59586-10-[Pd5Th3]	-3.06181	-3.06123
icsd-262070-01-[AlLi(hP8)]	-3.05938	-3.05933
icsd-103995-10-[Ga3Ti2]	-3.05923	-3.05826
icsd-248490-10-[Pt2Si]	-3.04691	-3.04706
icsd-638227-10-[Fluorite-CaF2]	-3.0469	-3.04601
icsd-169457-10-[ZrH2]	-3.04689	-3.04717
icsd-610464-01-[PbClF/Cu2Sb]	-3.04549	-3.04701
icsd-105726-10-[Pd5Ti3]	-3.02056	-3.02016
icsd-629406-01-[Cu4Ti3]	-3.01185	-3.0119
icsd-30446-10-[Fe2B]	-3.00933	-3.00895
icsd-73839-01-[Ni3S2]	-2.95639	-2.95864
icsd-409859-01-[La2Sb]	-2.95386	-2.95393
icsd-106786-01-[Hg2Pt]	-2.95318	-2.95422
icsd-639148-10-[NiHg4]	-2.93249	-2.93043
icsd-108762-10-[Hg4Pt]	-2.93249	-2.93043
icsd-424636-10-[MnGa4]	-2.93249	-2.93043
icsd-652553-01-[AlCr2-MoSi2]	-2.92257	-2.92384
icsd-58471-10-[CuZr2]	-2.92255	-2.92388
icsd-58607-01-[Au2Ti]	-2.92255	-2.92388
icsd-42472-01-[CoO]	-2.91954	-2.92083
icsd-181788-01-[NaCl]	-2.91954	-2.92073
icsd-240119-01-[AlLi]	-2.91303	-2.91194
icsd-103775-01-[NaTl]	-2.91302	-2.91187
icsd-5258-10-[FeSi2]	-2.85468	-2.85464
icsd-155842-01-[Co5Fe11]	-2.80982	-2.80864
icsd-161109-01-[CoSn]	-2.80967	-2.80948
icsd-16504-10-[CrSi2]	-2.80602	-2.80596
icsd-659829-10-[Al2Li3]	-2.75359	-2.75365
icsd-69557-01-[CdI2(hP9)]	-2.74421	-2.74393
icsd-260285-10-[UCl3]	-2.70338	-2.70347
icsd-104506-10-[Ni3Sn]	-2.70337	-2.70345
icsd-649037-10-[Ni3Ti]	-2.68988	-2.69126
icsd-181127-01-[Auricupride-AuCu3]	-2.68444	-2.68443
icsd-648572-10-[CuInPt2]	-2.68444	-2.68443
icsd-609153-10-[AlPt3]	-2.68444	-2.68442
icsd-69199-10-[U3Si]	-2.68444	-2.68443
icsd-99787-01-[Fe3Pt]	-2.68444	-2.68443
icsd-635642-10-[Hg5Mn2]	-2.66628	-2.66575
icsd-635208-01-[CoGa3]	-2.65256	-2.64745
icsd-640726-01-[CuSmP2]	-2.60695	-2.6044
icsd-416747-10-[Al3Zr]	-2.60695	-2.6044
icsd-643301-10-[Au3Cd]	-2.60695	-2.6044
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.56543	-2.56559
icsd-105191-10-[Al3Ti]	-2.5555	-2.55527
icsd-420250-10-[LiPd2Tl]	-2.55549	-2.55527
icsd-42773-01-[IrGe4]	-2.54496	-2.5471
icsd-107998-01-[MoNi4]	-2.53172	-2.53212
icsd-189695-10-[CuHg2Ti]	-2.50539	-2.50394
icsd-188260-01-[Heusler-AlCu2Mn]	-2.50539	-2.50394
icsd-648748-01-[Pd4Se]	-2.49564	-2.49466
icsd-655706-01-[Cu2Te(HT)]	-2.44782	-2.44789
icsd-167735-01-[Ru2B3]	-2.40547	-2.40528
icsd-424636-01-[MnGa4]	-2.39015	-2.39012
icsd-108762-01-[Hg4Pt]	-2.39015	-2.39012
icsd-639148-01-[NiHg4]	-2.39015	-2.39012
icsd-150584-01-[Fe13Ge3]	-2.32456	-2.3233
icsd-105521-01-[Al5W]	-2.243	-2.24351
icsd-97006-01-[InMg2]	-2.22544	-2.22514
icsd-625334-10-[Laves(2H)-MgZn2]	-2.22227	-2.22222
icsd-246555-01-[Co2Nd]	-2.13039	-2.13018
icsd-58745-10-[Fe6Ge6Mg]	-1.81465	-1.82024

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.104	7.279	7.279	7.279	90.0	90.0	90.0
DFT	24.319	7.301	7.301	7.301	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	45.8	45.8	0.0	0.0	0.0
45.8	59.6	45.8	0.0	0.0	0.0
45.8	45.8	59.6	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	21.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.959	5.134	5.134	7.086	90.0	90.0	120.0
DFT	26.793	5.135	5.135	7.039	90.0	90.0	120.0

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

1	2	3	4	5	6
72.5	34.5	16.5	0.0	0.0	0.0
34.5	72.5	16.5	0.0	0.0	0.0
16.5	16.5	58.5	0.0	0.0	0.0
0.0	0.0	0.0	36.9	0.0	0.0
0.0	0.0	0.0	0.0	36.9	0.0
0.0	0.0	0.0	0.0	0.0	19.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.042	3.608	3.608	4.621	90.0	90.0	120.0
DFT	26.006	3.605	3.605	4.621	90.0	90.0	120.0

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

1	2	3	4	5	6
46.0	38.4	30.4	0.0	0.0	0.0
38.4	46.0	30.4	0.0	0.0	0.0
30.4	30.4	115.1	0.0	0.0	0.0
0.0	0.0	0.0	34.0	0.0	0.0
0.0	0.0	0.0	0.0	34.0	0.0
0.0	0.0	0.0	0.0	0.0	3.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	34.107	9.516	9.516	3.767	90.0	90.0	90.0
DFT	34.339	9.594	9.594	3.731	90.0	90.0	90.0

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

1	2	3	4	5	6
40.4	28.7	26.9	0.0	0.0	6.1
28.7	40.4	26.9	0.0	0.0	-6.1
26.9	26.9	61.8	0.0	0.0	0.0
0.0	0.0	0.0	16.9	0.0	0.0
0.0	0.0	0.0	0.0	16.9	0.0
6.1	-6.1	0.0	0.0	0.0	14.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.11	4.275	4.275	9.243	90.0	90.0	90.0
DFT	20.873	4.285	4.285	9.092	90.0	90.0	90.0

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

1	2	3	4	5	6
81.1	71.0	36.6	0.0	39110.8	0.0
71.0	81.1	36.6	0.0	56594.7	0.0
36.6	36.6	83.3	0.0	95189.2	0.0
0.0	0.0	0.0	-20.6	0.0	0.0
39110.8	56594.7	95189.2	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	49.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.104	3.64	3.64	3.64	90.0	90.0	90.0
DFT	24.383	3.653	3.653	3.653	90.0	90.0	90.0

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

1	2	3	4	5	6
59.6	45.8	45.8	0.0	0.0	0.0
45.8	59.6	45.8	0.0	0.0	0.0
45.8	45.8	59.6	0.0	0.0	0.0
0.0	0.0	0.0	21.9	0.0	0.0
0.0	0.0	0.0	0.0	21.9	0.0
0.0	0.0	0.0	0.0	0.0	21.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.817	4.867	4.867	4.867	90.0	90.0	90.0
DFT	28.82	4.867	4.867	4.867	90.0	90.0	90.0

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

1	2	3	4	5	6
65.8	14.0	14.0	0.0	0.0	0.0
14.0	65.8	14.0	0.0	0.0	0.0
14.0	14.0	65.8	0.0	0.0	0.0
0.0	0.0	0.0	35.3	0.0	0.0
0.0	0.0	0.0	0.0	35.3	0.0
0.0	0.0	0.0	0.0	0.0	35.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.793	4.721	4.721	7.751	90.0	90.0	90.0
DFT	29.545	4.809	4.809	7.665	90.0	90.0	90.0

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

1	2	3	4	5	6
77.0	26.6	47.1	0.0	0.0	0.0
26.6	77.0	47.1	0.0	0.0	0.0
47.1	47.1	116.1	0.0	0.0	0.0
0.0	0.0	0.0	19.5	0.0	0.0
0.0	0.0	0.0	0.0	19.5	0.0
0.0	0.0	0.0	0.0	0.0	31.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.976	4.309	4.309	18.073	90.0	90.0	90.0
DFT	20.757	4.314	4.314	17.842	90.0	90.0	90.0

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

1	2	3	4	5	6
87.1	55.2	34.2	0.0	0.0	0.0
55.2	87.1	34.2	0.0	0.0	0.0
34.2	34.2	85.3	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	21.4	0.0
0.0	0.0	0.0	0.0	0.0	46.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.676	5.9	5.9	5.9	90.0	90.0	90.0
DFT	25.565	5.892	5.892	5.892	90.0	90.0	90.0

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

1	2	3	4	5	6
43.0	53.2	53.2	0.0	0.0	0.0
53.2	43.0	53.2	0.0	0.0	0.0
53.2	53.2	43.0	0.0	0.0	0.0
0.0	0.0	0.0	-360052.7	0.0	0.0
0.0	0.0	0.0	0.0	-360052.7	0.0
0.0	0.0	0.0	0.0	0.0	-360052.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.946	7.761	7.761	4.473	90.0	90.0	90.0
DFT	27.208	7.85	7.85	4.415	90.0	90.0	90.0

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

1	2	3	4	5	6
77.1	24.6	18.1	0.0	0.0	0.0
24.6	77.1	18.1	0.0	0.0	0.0
18.1	18.1	64.7	0.0	0.0	0.0
0.0	0.0	0.0	30.2	0.0	0.0
0.0	0.0	0.0	0.0	30.2	0.0
0.0	0.0	0.0	0.0	0.0	27.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.98	7.66	7.66	4.877	90.0	90.0	120.0
DFT	28.687	7.011	7.011	5.391	90.0	90.0	120.0

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

1	2	3	4	5	6
31.2	27.6	33.5	0.0	0.0	0.0
27.6	31.2	33.5	0.0	0.0	0.0
33.5	33.5	80.0	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	1.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.383	4.074	16.708	6.467	94.37	90.0	90.0
DFT	24.332	4.061	16.5	6.536	90.0	90.0	90.0

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

1	2	3	4	5	6
127.5	48.4	35.2	3.4	0.0	0.0
48.4	78.7	34.7	0.8	0.0	0.0
35.2	34.7	87.6	2.9	0.0	0.0
3.4	0.8	2.9	16.1	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.5
0.0	0.0	0.0	0.0	0.5	38.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.101	4.905	4.905	6.26	90.0	90.0	90.0
DFT	24.573	4.749	4.749	6.536	90.0	90.0	90.0

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

1	2	3	4	5	6
56.7	32.9	56.7	0.0	0.0	0.0
32.9	56.7	56.7	0.0	0.0	0.0
56.7	56.7	125.1	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	1.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.567	6.308	6.308	5.007	90.0	90.0	120.0
DFT	21.656	6.296	6.296	5.046	90.0	90.0	120.0

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

1	2	3	4	5	6
51.8	34.9	39.8	0.0	0.0	0.0
34.9	51.8	39.8	0.0	0.0	0.0
39.8	39.8	76.6	0.0	0.0	0.0
0.0	0.0	0.0	12.7	0.0	0.0
0.0	0.0	0.0	0.0	12.7	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.041	6.256	6.256	9.933	90.0	90.0	120.0
DFT	21.205	6.25	6.25	10.028	90.0	90.0	120.0

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

1	2	3	4	5	6
79.7	31.6	30.5	0.0	0.0	0.0
31.6	79.7	30.5	0.0	0.0	0.0
30.5	30.5	65.2	0.0	0.0	0.0
0.0	0.0	0.0	29.1	0.0	0.0
0.0	0.0	0.0	0.0	29.1	0.0
0.0	0.0	0.0	0.0	0.0	24.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.803	7.849	7.849	4.69	90.0	90.0	120.0
DFT	28.456	7.98	7.98	4.644	90.0	90.0	120.0

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

1	2	3	4	5	6
83.4	43.0	37.3	0.0	0.0	0.0
43.0	83.4	37.3	0.0	0.0	0.0
37.3	37.3	96.2	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	20.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	21.022	7.495	7.495	3.742	90.0	90.0	90.0
DFT	21.741	7.57	7.57	3.794	90.0	90.0	90.0

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

1	2	3	4	5	6
71.4	22.8	11.2	0.0	0.0	-8.6
22.8	71.4	11.2	0.0	0.0	8.6
11.2	11.2	37.0	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
-8.6	8.6	0.0	0.0	0.0	24.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.24	6.698	7.002	8.812	90.0	90.0	118.57
DFT	31.497	6.649	6.649	9.873	90.0	90.0	120.0

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

1	2	3	4	5	6
63.0	33.0	25.3	0.0	0.0	0.0
33.0	58.8	26.9	0.0	0.0	0.0
25.3	26.9	89.5	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	23.2	0.0
0.0	0.0	0.0	0.0	0.0	17.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	24.145	4.327	6.059	8.874	90.0	90.0	110.92
DFT	23.425	5.608	5.608	7.74	90.0	90.0	120.0

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

1	2	3	4	5	6
82.9	-95766.3	14.8	0.0	0.0	95821.8
-95766.3	-63924.4	-90631.6	-22579.5	0.0	32009.0
14.8	-90631.6	58.6	0.0	0.0	90657.0
0.0	-22579.5	0.0	90331.9	0.0	22578.2
0.0	0.0	0.0	0.0	7.4	-7.6
95821.8	32009.0	90657.0	22578.2	-7.6	42.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.034	7.064	7.064	7.064	90.0	90.0	90.0
DFT	22.039	7.065	7.065	7.065	90.0	90.0	90.0

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

1	2	3	4	5	6
52.5	107.2	107.2	0.0	0.0	0.0
107.2	52.5	107.2	0.0	0.0	0.0
107.2	107.2	52.5	0.0	0.0	0.0
0.0	0.0	0.0	-22.9	0.0	0.0
0.0	0.0	0.0	0.0	-22.9	0.0
0.0	0.0	0.0	0.0	0.0	-22.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.444	5.826	5.826	6.414	90.0	90.0	139.75
DFT	22.763	5.098	5.098	6.068	90.0	90.0	120.0

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

1	2	3	4	5	6
96.9	29.1	24.0	0.0	0.0	3.4
29.1	81.8	22.0	0.0	0.0	-9.8
24.0	22.0	36.3	0.0	0.0	-0.9
0.0	0.0	0.0	23.3	5.5	0.0
0.0	0.0	0.0	5.5	10.2	0.0
3.4	-9.8	-0.9	0.0	0.0	32.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.63	4.354	4.354	4.354	90.0	90.0	90.0
DFT	20.681	4.357	4.357	4.357	90.0	90.0	90.0

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

1	2	3	4	5	6
117.2	43.2	43.2	0.0	0.0	0.0
43.2	117.2	43.2	0.0	0.0	0.0
43.2	43.2	117.2	0.0	0.0	0.0
0.0	0.0	0.0	48.9	0.0	0.0
0.0	0.0	0.0	0.0	48.9	0.0
0.0	0.0	0.0	0.0	0.0	48.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	26.349	3.65	3.65	9.136	90.0	90.0	120.0
DFT	26.266	3.647	3.647	9.123	90.0	90.0	120.0

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

1	2	3	4	5	6
47.8	36.0	30.8	0.0	0.0	0.0
36.0	47.8	30.8	0.0	0.0	0.0
30.8	30.8	115.7	0.0	0.0	0.0
0.0	0.0	0.0	34.8	0.0	0.0
0.0	0.0	0.0	0.0	34.8	0.0
0.0	0.0	0.0	0.0	0.0	5.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.771	4.899	4.899	9.923	90.0	90.0	90.0
DFT	29.467	4.92	4.92	9.74	90.0	90.0	90.0

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

1	2	3	4	5	6
-12.5	82.4	14.2	0.0	0.0	0.0
82.4	-12.5	14.2	0.0	0.0	0.0
14.2	14.2	35.4	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	34.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.724	8.53	8.53	3.536	90.0	90.0	90.0
DFT	26.695	8.048	8.048	4.121	90.0	90.0	90.0

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

1	2	3	4	5	6
25.4	100.6	34.3	0.0	0.0	0.0
100.6	25.4	34.3	0.0	0.0	0.0
34.3	34.3	31.7	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	38.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	22.078	5.652	5.652	9.578	90.0	90.0	120.0
DFT	22.024	5.606	5.606	9.712	90.0	90.0	120.0

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

1	2	3	4	5	6
67.1	20.0	31.0	0.0	0.0	0.0
20.0	67.1	31.0	0.0	0.0	0.0
31.0	31.0	98.6	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.389	5.644	5.644	8.937	90.0	90.0	120.0
DFT	27.602	5.635	5.635	9.035	90.0	90.0	120.0

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

1	2	3	4	5	6
48.8	31.9	19.8	0.0	0.0	0.0
31.9	48.8	19.8	0.0	0.0	0.0
19.8	19.8	71.0	0.0	0.0	0.0
0.0	0.0	0.0	-28090.6	210930.8	0.0
0.0	0.0	0.0	210930.8	-141128.3	0.0
0.0	0.0	0.0	0.0	0.0	8.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	25.15	7.383	7.383	7.383	90.0	90.0	90.0
DFT	25.151	7.383	7.383	7.383	90.0	90.0	90.0

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

1	2	3	4	5	6
40.4	62.5	62.5	0.0	-55419.6	0.0
62.5	40.4	62.5	0.0	-114444.7	0.0
62.5	62.5	40.4	0.0	-55424.3	0.0
0.0	0.0	0.0	-485918.0	0.0	0.0
-55419.6	-114444.7	-55424.3	0.0	-14158.2	0.0
0.0	0.0	0.0	0.0	0.0	-485918.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.746	6.932	6.932	11.051	90.0	90.0	120.0
DFT	28.692	6.915	6.915	11.087	90.0	90.0	120.0

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

1	2	3	4	5	6
65.3	13.8	19.3	0.0	0.0	0.0
13.8	65.3	19.3	0.0	0.0	0.0
19.3	19.3	76.9	0.0	0.0	0.0
0.0	0.0	0.0	22.0	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	25.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.379	4.895	4.895	19.616	90.0	90.0	90.0
DFT	29.377	4.935	4.935	19.297	90.0	90.0	90.0

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

1	2	3	4	5	6
37.1	30.9	13.6	0.0	0.0	0.0
30.9	37.1	13.6	0.0	0.0	0.0
13.6	13.6	23.0	0.0	0.0	0.0
0.0	0.0	0.0	16.0	0.0	0.0
0.0	0.0	0.0	0.0	16.0	0.0
0.0	0.0	0.0	0.0	0.0	32.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	23.583	3.319	3.319	4.281	90.0	90.0	90.0
DFT	23.537	3.318	3.318	4.276	90.0	90.0	90.0

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

1	2	3	4	5	6
88.9	11.1	27.9	0.0	0.0	0.0
11.1	88.9	27.9	0.0	0.0	0.0
27.9	27.9	100.8	0.0	0.0	0.0
0.0	0.0	0.0	30.4	0.0	0.0
0.0	0.0	0.0	0.0	30.4	0.0
0.0	0.0	0.0	0.0	0.0	25.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.664	7.8	7.8	7.8	90.0	90.0	90.0
DFT	29.653	7.799	7.799	7.799	90.0	90.0	90.0

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

1	2	3	4	5	6
24.6	26.8	26.8	0.0	0.0	0.0
26.8	24.6	26.8	0.0	0.0	0.0
26.8	26.8	24.6	0.0	0.0	0.0
0.0	0.0	0.0	11.6	0.0	0.0
0.0	0.0	0.0	0.0	11.6	0.0
0.0	0.0	0.0	0.0	0.0	11.6