gtinv-269 (Ca-Sn-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	-0.6383	icsd-161133-01-[Fe2Si(HT)]
0.3333	-0.6383	icsd-105948-10-[InNi2]
0.5	-0.621	icsd-102712-01-[CoU]
0.75	-0.3899	icsd-181127-10-[Auricupride-AuCu3]
0.75	-0.3899	icsd-609153-01-[AlPt3]
0.75	-0.3899	icsd-69199-01-[U3Si]
0.75	-0.3899	icsd-99787-10-[Fe3Pt]
0.75	-0.3899	icsd-648572-01-[CuInPt2]
1.0	0.0	Sn

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-181127-10-[Auricupride-AuCu3]	-3.26226	-3.26251
icsd-99787-10-[Fe3Pt]	-3.26225	-3.26251
icsd-648572-01-[CuInPt2]	-3.26225	-3.26251
icsd-69199-01-[U3Si]	-3.26225	-3.2623
icsd-609153-01-[AlPt3]	-3.26225	-3.26236
icsd-643301-01-[Au3Cd]	-3.23802	-3.23642
icsd-640726-10-[CuSmP2]	-3.23802	-3.23642
icsd-416747-01-[Al3Zr]	-3.23802	-3.23642
icsd-649037-01-[Ni3Ti]	-3.23725	-3.24085
icsd-260285-01-[UCl3]	-3.22156	-3.22179
icsd-104506-01-[Ni3Sn]	-3.22156	-3.2217
icsd-105191-01-[Al3Ti]	-3.21164	-3.21137
icsd-420250-01-[LiPd2Tl]	-3.21164	-3.21137
icsd-155842-10-[Co5Fe11]	-3.20496	-3.19717
icsd-59586-01-[Pd5Th3]	-3.19868	-3.19886
icsd-103995-01-[Ga3Ti2]	-3.18022	-3.18041
icsd-107998-10-[MoNi4]	-3.17825	-3.17824
icsd-635642-01-[Hg5Mn2]	-3.17073	-3.16785
icsd-105521-10-[Al5W]	-3.16857	-3.16843
icsd-108707-01-[HgMn]	-3.16707	-3.16668
icsd-59508-01-[AuCu]	-3.16707	-3.16668
icsd-633467-01-[FeSe(tP2)]	-3.16707	-3.16668
icsd-106325-01-[BiIn]	-3.16707	-3.16744
icsd-42428-01-[Fe3Pt]	-3.16707	-3.1668
icsd-42773-10-[IrGe4]	-3.14545	-3.1464
icsd-409859-10-[La2Sb]	-3.13901	-3.13908
icsd-611176-01-[Fe2P]	-3.1351	-3.13536
icsd-246555-10-[Co2Nd]	-3.13162	-3.13419
icsd-58607-10-[Au2Ti]	-3.13121	-3.13134
icsd-652553-10-[AlCr2-MoSi2]	-3.1312	-3.13138
icsd-58471-01-[CuZr2]	-3.13116	-3.13132
icsd-102712-01-[CoU]	-3.13109	-3.13102
icsd-650527-01-[CsCl]	-3.13106	-3.13102
icsd-16504-01-[CrSi2]	-3.13029	-3.13042
icsd-105726-01-[Pd5Ti3]	-3.12652	-3.12698
icsd-629380-10-[Al3Os2]	-3.12456	-3.12436
icsd-648748-10-[Pd4Se]	-3.12031	-3.12048
icsd-625334-01-[Laves(2H)-MgZn2]	-3.11945	-3.12068
icsd-150584-10-[Fe13Ge3]	-3.10547	-3.10609
icsd-5258-01-[FeSi2]	-3.10411	-3.10308
icsd-639879-10-[In5In4]	-3.10216	-3.10202
icsd-105948-01-[InNi2]	-3.09469	-3.09455
icsd-161133-10-[Fe2Si(HT)]	-3.09469	-3.09455
icsd-16606-01-[Nb3Te4]	-3.09316	-3.09397
icsd-97006-10-[InMg2]	-3.08355	-3.08224
icsd-106786-10-[Hg2Pt]	-3.07651	-3.0757
icsd-30446-01-[Fe2B]	-3.07649	-3.07513
icsd-239-10-[Cu3Se2]	-3.07496	-3.07469
icsd-188260-10-[Heusler-AlCu2Mn]	-3.0692	-3.06988
icsd-189695-01-[CuHg2Ti]	-3.0692	-3.06988
icsd-610464-10-[PbClF/Cu2Sb]	-3.06393	-3.06382
icsd-167735-10-[Ru2B3]	-3.06336	-3.06393
icsd-58745-01-[Fe6Ge6Mg]	-3.05924	-3.05597
icsd-659829-01-[Al2Li3]	-3.05728	-3.05699
icsd-618295-01-[MoC1-x]	-3.05724	-3.05743
icsd-659806-01-[GeTe(subcell)]	-3.03712	-3.0369
icsd-639037-01-[HgIn]	-3.03712	-3.0369
icsd-52294-01-[GeTe(supercell)]	-3.03712	-3.0369
icsd-611618-01-[TiAs]	-3.03642	-3.03638
icsd-618702-01-[ScTe]	-3.03642	-3.03638
icsd-168897-01-[LaI]	-3.035	-3.03554
icsd-626692-01-[Nickeline-NiAs]	-3.035	-3.03554
icsd-639879-01-[In5In4]	-3.03245	-3.03145
icsd-105636-01-[PbU]	-3.03052	-3.03019
icsd-611457-01-[NbAs]	-3.03052	-3.03019
icsd-639227-01-[Si2U3]	-3.01836	-3.01879
icsd-185626-10-[Al3Ni2]	-3.01424	-3.01385
icsd-69557-10-[CdI2(hP9)]	-3.01283	-3.01315
icsd-55492-01-[BaPt]	-3.01168	-3.01179
icsd-644708-01-[WC]	-3.0067	-3.00644
icsd-659856-01-[LiPt]	-3.0067	-3.00644
icsd-189711-01-[Heusler(alloy)-AlLiSi]	-2.99673	-2.9969
icsd-105948-10-[InNi2]	-2.97831	-2.97831
icsd-161133-01-[Fe2Si(HT)]	-2.97831	-2.97831
icsd-635060-01-[Fersilicite-FeSi]	-2.97483	-2.97608
icsd-629406-10-[Cu4Ti3]	-2.97277	-2.97238
icsd-639227-10-[Si2U3]	-2.95823	-2.95786
icsd-611176-10-[Fe2P]	-2.95497	-2.95869
icsd-638227-01-[Fluorite-CaF2]	-2.9495	-2.94859
icsd-248490-01-[Pt2Si]	-2.9495	-2.94858
icsd-169457-01-[ZrH2]	-2.94936	-2.94857
icsd-103995-10-[Ga3Ti2]	-2.9433	-2.94357
icsd-59586-10-[Pd5Th3]	-2.93703	-2.93559
icsd-73839-10-[Ni3S2]	-2.91829	-2.91858
icsd-629380-01-[Al3Os2]	-2.91423	-2.915
icsd-185626-01-[Al3Ni2]	-2.91175	-2.91082
icsd-638227-10-[Fluorite-CaF2]	-2.90941	-2.90899
icsd-248490-10-[Pt2Si]	-2.90941	-2.90928
icsd-169457-10-[ZrH2]	-2.90935	-2.90942
icsd-100654-01-[BiSe]	-2.90617	-2.90619
icsd-239-01-[Cu3Se2]	-2.89878	-2.89701
icsd-16606-10-[Nb3Te4]	-2.89869	-2.89596
icsd-610464-01-[PbClF/Cu2Sb]	-2.89684	-2.89866
icsd-105726-10-[Pd5Ti3]	-2.87008	-2.86977
icsd-635208-10-[CoGa3]	-2.86957	-2.86931
icsd-424636-10-[MnGa4]	-2.86154	-2.86138
icsd-108762-10-[Hg4Pt]	-2.86154	-2.86138
icsd-639148-10-[NiHg4]	-2.86154	-2.86138
icsd-30446-10-[Fe2B]	-2.85684	-2.85705
icsd-262070-01-[AlLi(hP8)]	-2.85244	-2.85179
icsd-409859-01-[La2Sb]	-2.82868	-2.82929
icsd-655706-10-[Cu2Te(HT)]	-2.81316	-2.81364
icsd-629406-01-[Cu4Ti3]	-2.80696	-2.80781
icsd-240119-01-[AlLi]	-2.80334	-2.80338
icsd-103775-01-[NaTl]	-2.80334	-2.80332
icsd-106786-01-[Hg2Pt]	-2.78305	-2.78337
icsd-58607-01-[Au2Ti]	-2.77922	-2.77845
icsd-58471-10-[CuZr2]	-2.77905	-2.77852
icsd-652553-01-[AlCr2-MoSi2]	-2.77896	-2.77854
icsd-155842-01-[Co5Fe11]	-2.77622	-2.77579
icsd-16504-10-[CrSi2]	-2.74025	-2.74009
icsd-161109-01-[CoSn]	-2.73083	-2.73083
icsd-181788-01-[NaCl]	-2.71881	-2.71894
icsd-42472-01-[CoO]	-2.71881	-2.71886
icsd-659829-10-[Al2Li3]	-2.69864	-2.69851
icsd-5258-10-[FeSi2]	-2.68933	-2.68856
icsd-260285-10-[UCl3]	-2.68684	-2.68688
icsd-104506-10-[Ni3Sn]	-2.68683	-2.68686
icsd-649037-10-[Ni3Ti]	-2.678	-2.68074
icsd-69199-10-[U3Si]	-2.67753	-2.67728
icsd-609153-10-[AlPt3]	-2.67753	-2.67727
icsd-181127-01-[Auricupride-AuCu3]	-2.67753	-2.67727
icsd-99787-01-[Fe3Pt]	-2.67753	-2.67726
icsd-648572-10-[CuInPt2]	-2.67753	-2.67727
icsd-69557-01-[CdI2(hP9)]	-2.64666	-2.6463
icsd-416747-10-[Al3Zr]	-2.61433	-2.61239
icsd-640726-01-[CuSmP2]	-2.61432	-2.61239
icsd-643301-10-[Au3Cd]	-2.61432	-2.6124
icsd-635642-10-[Hg5Mn2]	-2.60561	-2.59984
icsd-420250-10-[LiPd2Tl]	-2.56514	-2.56494
icsd-105191-10-[Al3Ti]	-2.56514	-2.56494
icsd-73839-01-[Ni3S2]	-2.53219	-2.53129
icsd-189695-10-[CuHg2Ti]	-2.53195	-2.5318
icsd-188260-01-[Heusler-AlCu2Mn]	-2.53195	-2.5318
icsd-635208-01-[CoGa3]	-2.52065	-2.52192
icsd-189711-10-[Heusler(alloy)-AlLiSi]	-2.49993	-2.5001
icsd-42773-01-[IrGe4]	-2.42868	-2.42904
icsd-655706-01-[Cu2Te(HT)]	-2.40794	-2.408
icsd-648748-01-[Pd4Se]	-2.40439	-2.40418
icsd-107998-01-[MoNi4]	-2.38892	-2.38889
icsd-150584-01-[Fe13Ge3]	-2.35288	-2.35204
icsd-167735-01-[Ru2B3]	-2.33987	-2.3394
icsd-625334-10-[Laves(2H)-MgZn2]	-2.28958	-2.28962
icsd-105521-01-[Al5W]	-2.27634	-2.27617
icsd-424636-01-[MnGa4]	-2.25375	-2.25362
icsd-639148-01-[NiHg4]	-2.25375	-2.25362
icsd-108762-01-[Hg4Pt]	-2.25375	-2.25362
icsd-246555-01-[Co2Nd]	-2.23716	-2.23707
icsd-97006-01-[InMg2]	-2.18723	-2.18725
icsd-58745-10-[Fe6Ge6Mg]	-1.85604	-1.85976

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.218	7.067	7.067	9.04	90.0	90.0	90.0
DFT	28.978	7.74	7.74	7.74	90.0	90.0	90.0

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

1	2	3	4	5	6
77.6	20.0	33.9	0.0	0.0	0.0
20.0	77.6	33.9	0.0	0.0	0.0
33.9	33.9	84.0	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	23.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.474	5.402	5.402	7.236	90.0	90.0	120.0
DFT	30.401	5.417	5.417	7.178	90.0	90.0	120.0

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

1	2	3	4	5	6
74.5	35.8	30.6	0.0	0.0	0.0
35.8	74.5	30.6	0.0	0.0	0.0
30.6	30.6	82.7	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	19.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.326	3.744	3.744	4.997	90.0	90.0	120.0
DFT	30.33	3.743	3.743	5.0	90.0	90.0	120.0

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

1	2	3	4	5	6
44.5	30.7	27.2	0.0	0.0	0.0
30.7	44.5	27.2	0.0	0.0	0.0
27.2	27.2	104.8	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	6.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	36.104	9.386	9.386	4.098	90.0	90.0	90.0
DFT	34.277	8.104	8.104	5.219	90.0	90.0	90.0

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

1	2	3	4	5	6
33.0	22.4	31.7	0.0	0.0	8.3
22.4	33.0	31.7	0.0	0.0	-8.3
31.7	31.7	47.8	0.0	0.0	0.0
0.0	0.0	0.0	17.9	0.0	0.0
0.0	0.0	0.0	0.0	17.9	0.0
8.3	-8.3	0.0	0.0	0.0	6.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.487	4.667	4.667	10.097	90.0	90.0	90.0
DFT	27.377	4.686	4.686	9.974	90.0	90.0	90.0

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

1	2	3	4	5	6
53.5	35.6	38.7	0.0	0.0	0.0
35.6	53.5	38.7	0.0	0.0	0.0
38.7	38.7	71.1	0.0	0.0	0.0
0.0	0.0	0.0	17.9	0.0	0.0
0.0	0.0	0.0	0.0	17.9	0.0
0.0	0.0	0.0	0.0	0.0	35.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.14	3.877	3.877	3.877	90.0	90.0	90.0
DFT	28.948	3.869	3.869	3.869	90.0	90.0	90.0

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

1	2	3	4	5	6
37.1	48.1	48.1	0.0	0.0	0.0
48.1	37.1	48.1	0.0	0.0	0.0
48.1	48.1	37.1	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	15.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.588	5.018	5.018	5.018	90.0	90.0	90.0
DFT	31.642	5.021	5.021	5.021	90.0	90.0	90.0

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

1	2	3	4	5	6
61.2	16.5	16.5	0.0	0.0	0.0
16.5	61.2	16.5	0.0	0.0	0.0
16.5	16.5	61.2	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.579	4.9	4.9	8.141	90.0	90.0	90.0
DFT	33.614	4.947	4.947	8.24	90.0	90.0	90.0

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

1	2	3	4	5	6
58.0	25.9	41.9	0.0	0.0	0.0
25.9	58.0	41.9	0.0	0.0	0.0
41.9	41.9	91.6	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
0.0	0.0	0.0	0.0	0.0	23.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.503	4.741	4.741	19.579	90.0	90.0	90.0
DFT	27.312	4.735	4.735	19.493	90.0	90.0	90.0

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

1	2	3	4	5	6
58.7	34.7	39.2	0.0	0.0	0.0
34.7	58.7	39.2	0.0	0.0	0.0
39.2	39.2	81.2	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	31.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.128	6.223	6.223	6.223	90.0	90.0	90.0
DFT	30.36	6.239	6.239	6.239	90.0	90.0	90.0

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

1	2	3	4	5	6
35.4	49.2	49.2	0.0	0.0	0.0
49.2	35.4	49.2	0.0	0.0	0.0
49.2	49.2	35.4	0.0	0.0	0.0
0.0	0.0	0.0	-224897.3	0.0	0.0
0.0	0.0	0.0	0.0	-224897.3	0.0
0.0	0.0	0.0	0.0	0.0	-224897.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.705	8.255	8.255	4.653	90.0	90.0	90.0
DFT	31.826	8.292	8.292	4.628	90.0	90.0	90.0

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

1	2	3	4	5	6
70.3	31.8	28.9	0.0	0.0	0.0
31.8	70.3	28.9	0.0	0.0	0.0
28.9	28.9	32.4	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	23.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.974	7.304	7.304	5.537	90.0	90.0	120.0
DFT	31.488	7.185	7.185	5.635	90.0	90.0	120.0

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

1	2	3	4	5	6
36.0	20.0	27.0	0.0	0.0	0.0
20.0	36.0	27.0	0.0	0.0	0.0
27.0	27.0	62.8	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	23.2	0.0
0.0	0.0	0.0	0.0	0.0	8.0

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.676	4.531	17.557	6.941	90.0	90.0	90.0
DFT	30.621	4.519	17.423	7.0	90.0	90.0	90.0

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

1	2	3	4	5	6
58.9	31.6	-1920.0	-1953.2	0.0	220.6
31.6	46.0	-1599.8	-1629.7	0.0	317.2
-1920.0	-1599.8	-6243.7	-707.3	0.0	311.5
-1953.2	-1629.7	-707.3	-4926.0	0.0	2451.2
0.0	0.0	0.0	0.0	4.7	0.0
220.6	317.2	311.5	2451.2	0.0	18.3

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.578	4.719	4.719	8.239	90.0	90.0	90.0
DFT	30.2	4.701	4.701	8.201	90.0	90.0	90.0

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

1	2	3	4	5	6
36.9	31.3	13.3	0.0	0.0	0.0
31.3	36.9	13.3	0.0	0.0	0.0
13.3	13.3	51.1	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	21.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.645	6.696	6.696	5.696	90.0	90.0	120.0
DFT	27.758	6.703	6.703	5.706	90.0	90.0	120.0

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

1	2	3	4	5	6
49.8	24.0	14.4	0.0	0.0	0.0
24.0	49.8	14.4	0.0	0.0	0.0
14.4	14.4	51.6	0.0	0.0	0.0
0.0	0.0	0.0	7.1	0.0	0.0
0.0	0.0	0.0	0.0	7.1	0.0
0.0	0.0	0.0	0.0	0.0	12.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.466	6.764	6.764	11.09	90.0	90.0	120.0
DFT	27.57	6.767	6.767	11.124	90.0	90.0	120.0

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

1	2	3	4	5	6
62.7	29.0	18.8	0.0	0.0	0.0
29.0	62.7	18.8	0.0	0.0	0.0
18.8	18.8	57.0	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	16.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.965	8.207	8.207	4.932	90.0	90.0	120.0
DFT	32.74	8.379	8.379	4.846	90.0	90.0	120.0

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

1	2	3	4	5	6
83.9	45.6	42.9	0.0	0.0	0.0
45.6	83.9	42.9	0.0	0.0	0.0
42.9	42.9	88.8	0.0	0.0	0.0
0.0	0.0	0.0	31.8	0.0	0.0
0.0	0.0	0.0	0.0	31.8	0.0
0.0	0.0	0.0	0.0	0.0	19.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.617	7.863	7.863	4.467	90.0	90.0	90.0
DFT	27.827	8.101	8.101	4.24	90.0	90.0	90.0

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

1	2	3	4	5	6
51.1	36.1	33.7	0.0	0.0	-4.6
36.1	51.1	33.7	0.0	0.0	4.6
33.7	33.7	42.3	0.0	0.0	0.0
0.0	0.0	0.0	17.1	0.0	0.0
0.0	0.0	0.0	0.0	17.1	0.0
-4.6	4.6	0.0	0.0	0.0	9.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.929	7.011	6.291	10.024	90.0	90.0	116.66
DFT	33.591	6.708	6.708	10.344	90.0	90.0	120.0

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

1	2	3	4	5	6
45.9	22.2	32.6	0.0	0.0	-8.5
22.2	54.1	29.2	0.0	0.0	3.0
32.6	29.2	64.3	0.0	0.0	2.3
0.0	0.0	0.0	8.8	3.5	0.0
0.0	0.0	0.0	3.5	14.0	0.0
-8.5	3.0	2.3	0.0	0.0	10.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.488	5.785	6.05	8.595	90.0	90.0	121.53
DFT	28.474	5.879	5.879	8.56	90.0	90.0	120.0

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

1	2	3	4	5	6
64.2	53.2	26.8	0.0	0.0	4.1
53.2	56.3	21.5	0.0	0.0	3.6
26.8	21.5	70.7	0.0	0.0	5.1
0.0	0.0	0.0	-9462.3	7635.8	0.0
0.0	0.0	0.0	7635.8	-5804.0	0.0
4.1	3.6	5.1	0.0	0.0	3.9

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.797	7.724	7.724	7.724	90.0	90.0	90.0
DFT	28.69	7.714	7.714	7.714	90.0	90.0	90.0

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

1	2	3	4	5	6
26.5	76.7	76.7	0.0	0.0	0.0
76.7	26.5	76.7	0.0	0.0	0.0
76.7	76.7	26.5	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	-0.5	0.0
0.0	0.0	0.0	0.0	0.0	-0.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.603	6.197	6.197	6.881	90.0	90.0	137.76
DFT	28.768	5.506	5.506	6.574	90.0	90.0	120.0

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

1	2	3	4	5	6
77.6	29.8	36.1	0.0	0.0	6.9
29.8	67.7	34.7	0.0	0.0	-11.5
36.1	34.7	58.3	0.0	0.0	-0.6
0.0	0.0	0.0	20.7	4.3	0.0
0.0	0.0	0.0	4.3	11.3	0.0
6.9	-11.5	-0.6	0.0	0.0	23.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	27.237	4.776	4.776	4.776	90.0	90.0	90.0
DFT	27.246	4.777	4.777	4.777	90.0	90.0	90.0

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

1	2	3	4	5	6
68.8	35.1	35.1	0.0	0.0	0.0
35.1	68.8	35.1	0.0	0.0	0.0
35.1	35.1	68.8	0.0	0.0	0.0
0.0	0.0	0.0	30.7	0.0	0.0
0.0	0.0	0.0	0.0	30.7	0.0
0.0	0.0	0.0	0.0	0.0	30.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.684	3.787	3.787	9.884	90.0	90.0	120.0
DFT	30.595	3.786	3.786	9.858	90.0	90.0	120.0

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

1	2	3	4	5	6
40.6	28.2	21.5	0.0	0.0	0.0
28.2	40.6	21.5	0.0	0.0	0.0
21.5	21.5	89.7	0.0	0.0	0.0
0.0	0.0	0.0	28.3	0.0	0.0
0.0	0.0	0.0	0.0	28.3	0.0
0.0	0.0	0.0	0.0	0.0	6.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.114	5.094	5.094	9.901	90.0	90.0	90.0
DFT	32.163	5.094	5.094	9.915	90.0	90.0	90.0

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

1	2	3	4	5	6
34.2	26.9	20.8	0.0	0.0	0.0
26.9	34.2	20.8	0.0	0.0	0.0
20.8	20.8	38.5	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	27.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.68	8.215	8.215	4.546	90.0	90.0	90.0
DFT	30.805	8.186	8.186	4.597	90.0	90.0	90.0

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

1	2	3	4	5	6
15.6	60916.7	60884.3	-60854.7	0.0	0.0
60916.7	121724.6	59866.0	-60854.7	0.0	0.0
60884.3	59866.0	-2002.6	1022.7	0.0	0.0
-60854.7	-60854.7	1022.7	14.4	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	23.4

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	29.387	6.273	6.273	10.347	90.0	90.0	120.0
DFT	29.398	6.278	6.278	10.336	90.0	90.0	120.0

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

1	2	3	4	5	6
30.2	33.0	25.4	0.0	-1537.5	-0.2
33.0	20.5	21.4	0.0	-1537.5	0.0
25.4	21.4	76.3	0.0	-31049.4	0.0
0.0	0.0	0.0	5.7	0.0	0.0
-1537.5	-1537.5	-31049.4	0.0	2.7	0.0
-0.2	0.0	0.0	0.0	0.0	-3.1

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.431	5.925	5.925	9.305	90.0	90.0	120.0
DFT	31.377	5.908	5.908	9.343	90.0	90.0	120.0

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

1	2	3	4	5	6
57.4	32.1	25.8	0.0	0.0	0.0
32.1	57.4	25.8	0.0	0.0	0.0
25.8	25.8	70.2	0.0	0.0	0.0
0.0	0.0	0.0	-620.4	0.0	0.0
0.0	0.0	0.0	0.0	-620.9	0.0
0.0	0.0	0.0	0.0	0.0	12.7

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.293	7.855	7.855	7.855	90.0	90.0	90.0
DFT	30.312	7.857	7.857	7.857	90.0	90.0	90.0

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

1	2	3	4	5	6
38.7	60.7	60.7	0.0	0.0	0.0
60.7	38.7	60.7	0.0	0.0	0.0
60.7	60.7	38.7	0.0	0.0	0.0
0.0	0.0	0.0	-150060.8	0.0	0.0
0.0	0.0	0.0	0.0	-150060.8	0.0
0.0	0.0	0.0	0.0	0.0	-150060.8

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	31.557	7.152	7.152	11.397	90.0	90.0	120.0
DFT	31.568	7.128	7.128	11.48	90.0	90.0	120.0

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

1	2	3	4	5	6
64.7	17.8	16.7	0.0	0.0	0.0
17.8	64.7	16.7	0.0	0.0	0.0
16.7	16.7	74.4	0.0	0.0	0.0
0.0	0.0	0.0	21.6	0.0	0.0
0.0	0.0	0.0	0.0	21.6	0.0
0.0	0.0	0.0	0.0	0.0	23.5

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.131	5.065	5.065	20.041	90.0	90.0	90.0
DFT	32.063	5.101	5.101	19.718	90.0	90.0	90.0

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

1	2	3	4	5	6
46.0	17.5	15.4	0.0	0.0	0.0
17.5	46.0	15.4	0.0	0.0	0.0
15.4	15.4	34.0	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	27.2

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	28.098	3.503	3.503	4.578	90.0	90.0	90.0
DFT	28.195	3.507	3.507	4.586	90.0	90.0	90.0

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

1	2	3	4	5	6
94.7	7.6	30.0	0.0	0.0	0.0
7.6	94.7	30.0	0.0	0.0	0.0
30.0	30.0	91.3	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	24.6

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

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	32.087	8.007	8.007	8.007	90.0	90.0	90.0
DFT	31.938	7.995	7.995	7.995	90.0	90.0	90.0

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

1	2	3	4	5	6
23.8	28.0	28.0	0.0	0.0	0.0
28.0	23.8	28.0	0.0	0.0	0.0
28.0	28.0	23.8	0.0	0.0	0.0
0.0	0.0	0.0	19.4	0.0	0.0
0.0	0.0	0.0	0.0	19.4	0.0
0.0	0.0	0.0	0.0	0.0	19.4