polymlp-00270-hybrid-0005 (Ba-2024-06-06-hybrid)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-76156-[bcc-W]	-1.87786	-1.8778
icsd-656457-[Po(hR1)]	-1.87786	-1.87781
icsd-43216-[Sn(tI2)]	-1.87786	-1.87781
icsd-246446-[Bi(III)]	-1.87785	-1.87782
icsd-644520-[N2(epsilon)]	-1.87783	-1.87773
icsd-648333-[Pa]	-1.87783	-1.87779
icsd-30606-[Se(beta)]	-1.8778	-1.87773
icsd-97742-[Sb2Te3]	-1.87777	-1.87763
icsd-52412-[Sc]	-1.87777	-1.87767
icsd-194468-[I2]	-1.87761	-1.87735
icsd-109012-[Li(cI16)]	-1.87751	-1.87726
icsd-652876-[hcp-Mg]	-1.86347	-1.8638
icsd-236858-[O8]	-1.86341	-1.86372
icsd-653381-[U]	-1.86317	-1.86371
icsd-31692-[Pu(mP16)]	-1.86279	-1.86367
icsd-652633-[Sm]	-1.86015	-1.85978
icsd-31829-[Graphite(3R)]	-1.85966	-1.85992
icsd-52914-[ccp-Cu]	-1.85966	-1.85967
icsd-104296-[Hg(LT)]	-1.85965	-1.85942
icsd-639810-[In]	-1.85962	-1.85987
icsd-168172-[I(Immm)]	-1.85959	-1.85986
icsd-57192-[Cs(tP8)]	-1.85954	-1.8595
icsd-189786-[Si(oS16)]	-1.85952	-1.85954
icsd-157920-[IrV]	-1.85943	-1.85959
icsd-161381-[K(HP)]	-1.8593	-1.85936
icsd-182587-[Nickeline-NiAs]	-1.8593	-1.85937
icsd-52916-[La]	-1.85929	-1.85936
icsd-248500-[O2(mS4)]	-1.85897	-1.85949
icsd-108682-[Pr(hP6)]	-1.85896	-1.85877
icsd-248474-[Pu(oF8)]	-1.83852	-1.83873
icsd-193439-[Graphite(2H)]	-1.83536	-1.83549
icsd-76166-[U(beta)-CrFe]	-1.83303	-1.83247
icsd-280872-[Ta(tP30)]	-1.83287	-1.83241
icsd-76041-[U(beta)]	-1.83183	-1.83249
icsd-108326-[Cr3Si]	-1.83058	-1.83033
icsd-642937-[Mn(cP20)]	-1.82494	-1.82492
icsd-56897-[SmNiSb]	-1.82451	-1.82478
icsd-187431-[CaHg2]	-1.82451	-1.82478
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.82012	-1.82022
icsd-182760-[C(C2/m)]	-1.81942	-1.8202
icsd-653797-[Pu(mS34)]	-1.81366	-1.81406
icsd-52501-[Te(mP4)]	-1.79955	-1.80033
icsd-165725-[Co(tP28)]	-1.79339	-1.79502
icsd-26482-[N2(cP8)]	-1.78421	-1.78413
icsd-245956-[Ge]	-1.78351	-1.78335
icsd-2091-[Se3S5]	-1.7758	-1.77639
icsd-24892-[N2]	-1.77048	-1.77095
icsd-15535-[O2(hR2)]	-1.77042	-1.76972
icsd-43539-[Ga(Cmcm)]	-1.76833	-1.76876
icsd-105489-[FeB]	-1.76681	-1.76682
icsd-609832-[P(black)]	-1.76465	-1.76466
icsd-109028-[Bi(I4/mcm)]	-1.73602	-1.7358
icsd-165132-[B28]	-1.73377	-1.73355
icsd-26463-[S12]	-1.71889	-1.71863
icsd-236662-[Sn]	-1.70135	-1.70026
icsd-56503-[GaSb]	-1.70127	-1.70028
icsd-653719-[Bi]	-1.69993	-1.70037
icsd-189460-[MnP]	-1.69906	-1.69874
icsd-162242-[Ca(III)]	-1.69894	-1.69859
icsd-109035-[Ca.15Sn.85]	-1.69893	-1.6987
icsd-37090-[S6]	-1.69239	-1.69372
icsd-42679-[Sb(mP4)]	-1.68167	-1.68168
icsd-109018-[Cs(HP)]	-1.67616	-1.67567
icsd-162256-[Ga]	-1.66062	-1.66039
icsd-189436-[B(tP50)]	-1.64451	-1.64478
icsd-616526-[As]	-1.56796	-1.56796
icsd-28540-[H2]	-1.56794	-1.56802
icsd-109027-[Sr(HP)]	-1.56793	-1.56794
icsd-653045-[Se(gamma)]	-1.56791	-1.56791
icsd-181082-[C(P1)]	-1.5679	-1.5679
icsd-43211-[Po(alpha)]	-1.56787	-1.56786
icsd-88815-[Graphite(oS16)]	-1.56787	-1.56782
icsd-62747-[B(hR12)]	-1.52723	-1.52726
icsd-173517-[Ge(HP)]	-1.46448	-1.46325
icsd-185973-[C3N2]	-1.44122	-1.44058
icsd-31170-[C(P63mc)]	-1.3519	-1.35232
icsd-88820-[Si(HP)]	-1.31452	-1.3151
icsd-182732-[BN(P1)]	-1.27331	-1.27248
icsd-41979-[Diamond-C(cF8)]	-0.89199	-0.89217
icsd-167204-[Ge(hP8)]	-0.88743	-0.88837
icsd-30101-[Wurtzite-ZnS(2H)]	-0.88509	-0.88424
icsd-181908-[Si(I4/mmm)]	-0.80114	-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8493	5.0245	5.0245	5.0245	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
243.1744	7.6791	7.6791	4.1238	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
576.8887	4.4865	4.4865	33.0931	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.902	4.4941	4.4941	14.6878	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.2629	3.9635	3.9635	3.9635	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.897	6.357	6.357	6.357	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8494	5.0245	5.0245	5.0245	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.4023	4.4743	4.4743	7.3485	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.8	7.4	7.4	0.0	0.0	0.0
7.4	12.8	7.4	0.0	0.0	0.0
7.4	7.4	12.8	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

Elastic constants [Sn]

1	2	3	4	5	6
31.3	0.0	0.0	0.0	0.0	0.0
0.0	31.3	0.0	0.0	0.0	0.0
0.0	0.0	34.9	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
18.4	5.0	1.8	1.4	0.0	0.0
5.0	18.4	1.8	0.0	0.0	0.0
1.8	1.8	18.3	0.0	0.0	0.0
1.4	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	1.4
0.0	0.0	0.0	0.0	1.4	6.7

Elastic constants [La]

1	2	3	4	5	6
18.1	5.0	2.2	0.0	0.0	0.0
5.0	18.1	2.2	0.0	0.0	0.0
2.2	2.2	18.4	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	6.6

Elastic constants [sc]

1	2	3	4	5	6
30.5	0.0	0.0	0.0	0.0	0.0
0.0	30.5	0.0	0.0	0.0	0.0
0.0	0.0	30.5	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [fcc]

1	2	3	4	5	6
8.7	7.2	7.2	0.0	0.0	0.0
7.2	8.7	7.2	0.0	0.0	0.0
7.2	7.2	8.7	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

Elastic constants [bcc]

1	2	3	4	5	6
12.8	7.4	7.4	0.0	0.0	0.0
7.4	12.8	7.4	0.0	0.0	0.0
7.4	7.4	12.8	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

Elastic constants [hcp]

1	2	3	4	5	6
18.7	4.8	1.4	0.0	0.0	0.0
4.8	18.7	1.4	0.0	0.0	0.0
1.4	1.4	20.4	0.0	0.0	0.0
0.0	0.0	0.0	5.5	0.0	0.0
0.0	0.0	0.0	0.0	5.5	0.0
0.0	0.0	0.0	0.0	0.0	7.1