polymlp-00008-hybrid-0002 (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]	-1.87771	-1.8778
icsd-656457-[Po(hR1)]	-1.87771	-1.87781
icsd-43216-[Sn(tI2)]	-1.87771	-1.87781
icsd-246446-[Bi(III)]	-1.87769	-1.87782
icsd-644520-[N2(epsilon)]	-1.87769	-1.87773
icsd-648333-[Pa]	-1.87767	-1.87779
icsd-30606-[Se(beta)]	-1.87763	-1.87773
icsd-97742-[Sb2Te3]	-1.87762	-1.87763
icsd-52412-[Sc]	-1.8776	-1.87767
icsd-194468-[I2]	-1.87748	-1.87735
icsd-109012-[Li(cI16)]	-1.87719	-1.87726
icsd-31829-[Graphite(3R)]	-1.85948	-1.85992
icsd-52914-[ccp-Cu]	-1.85948	-1.85967
icsd-104296-[Hg(LT)]	-1.85947	-1.85942
icsd-639810-[In]	-1.85944	-1.85987
icsd-168172-[I(Immm)]	-1.85941	-1.85986
icsd-57192-[Cs(tP8)]	-1.85936	-1.8595
icsd-189786-[Si(oS16)]	-1.85934	-1.85954
icsd-157920-[IrV]	-1.85926	-1.85959
icsd-182587-[Nickeline-NiAs]	-1.85916	-1.85937
icsd-161381-[K(HP)]	-1.85915	-1.85936
icsd-52916-[La]	-1.85912	-1.85936
icsd-652633-[Sm]	-1.85903	-1.85978
icsd-652876-[hcp-Mg]	-1.85888	-1.8638
icsd-108682-[Pr(hP6)]	-1.85887	-1.85877
icsd-236858-[O8]	-1.85881	-1.86372
icsd-248500-[O2(mS4)]	-1.85866	-1.85949
icsd-653381-[U]	-1.85862	-1.86371
icsd-31692-[Pu(mP16)]	-1.85797	-1.86367
icsd-193439-[Graphite(2H)]	-1.83727	-1.83549
icsd-248474-[Pu(oF8)]	-1.83517	-1.83873
icsd-76166-[U(beta)-CrFe]	-1.83348	-1.83247
icsd-280872-[Ta(tP30)]	-1.83327	-1.83241
icsd-76041-[U(beta)]	-1.83181	-1.83249
icsd-187431-[CaHg2]	-1.82867	-1.82478
icsd-56897-[SmNiSb]	-1.82866	-1.82478
icsd-642937-[Mn(cP20)]	-1.82848	-1.82492
icsd-108326-[Cr3Si]	-1.82835	-1.83033
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.82118	-1.82022
icsd-182760-[C(C2/m)]	-1.81994	-1.8202
icsd-653797-[Pu(mS34)]	-1.81191	-1.81406
icsd-52501-[Te(mP4)]	-1.79906	-1.80033
icsd-26482-[N2(cP8)]	-1.78751	-1.78413
icsd-165725-[Co(tP28)]	-1.78743	-1.79502
icsd-245956-[Ge]	-1.78708	-1.78335
icsd-2091-[Se3S5]	-1.77585	-1.77639
icsd-105489-[FeB]	-1.77277	-1.76682
icsd-15535-[O2(hR2)]	-1.76887	-1.76972
icsd-24892-[N2]	-1.76886	-1.77095
icsd-609832-[P(black)]	-1.76366	-1.76466
icsd-43539-[Ga(Cmcm)]	-1.75961	-1.76876
icsd-165132-[B28]	-1.73489	-1.73355
icsd-109028-[Bi(I4/mcm)]	-1.72968	-1.7358
icsd-26463-[S12]	-1.71967	-1.71863
icsd-56503-[GaSb]	-1.69829	-1.70028
icsd-236662-[Sn]	-1.69811	-1.70026
icsd-189460-[MnP]	-1.69675	-1.69874
icsd-162242-[Ca(III)]	-1.69662	-1.69859
icsd-109035-[Ca.15Sn.85]	-1.69655	-1.6987
icsd-653719-[Bi]	-1.69566	-1.70037
icsd-37090-[S6]	-1.68353	-1.69372
icsd-109018-[Cs(HP)]	-1.67992	-1.67567
icsd-42679-[Sb(mP4)]	-1.6697	-1.68168
icsd-162256-[Ga]	-1.66144	-1.66039
icsd-189436-[B(tP50)]	-1.65036	-1.64478
icsd-43211-[Po(alpha)]	-1.56798	-1.56786
icsd-181082-[C(P1)]	-1.56792	-1.5679
icsd-88815-[Graphite(oS16)]	-1.56789	-1.56782
icsd-109027-[Sr(HP)]	-1.56781	-1.56794
icsd-28540-[H2]	-1.56772	-1.56802
icsd-653045-[Se(gamma)]	-1.5677	-1.56791
icsd-616526-[As]	-1.56766	-1.56796
icsd-62747-[B(hR12)]	-1.52803	-1.52726
icsd-173517-[Ge(HP)]	-1.46766	-1.46325
icsd-185973-[C3N2]	-1.43948	-1.44058
icsd-31170-[C(P63mc)]	-1.35249	-1.35232
icsd-88820-[Si(HP)]	-1.31664	-1.3151
icsd-182732-[BN(P1)]	-1.27708	-1.27248
icsd-30101-[Wurtzite-ZnS(2H)]	-0.89055	-0.88424
icsd-167204-[Ge(hP8)]	-0.88912	-0.88837
icsd-41979-[Diamond-C(cF8)]	-0.88752	-0.89217
icsd-181908-[Si(I4/mmm)]	-0.80206	-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.7378	5.0231	5.0231	5.0231	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
237.8663	7.6271	7.6271	4.089	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
576.0515	4.4853	4.4853	33.0628	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.2222	4.4876	4.4876	14.6911	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
60.6943	3.9299	3.9299	3.9299	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.788	6.3561	6.3561	6.3561	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.738	5.0231	5.0231	5.0231	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.7723	4.4807	4.4807	7.3489	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
13.6	6.4	6.4	0.0	0.0	0.0
6.4	13.6	6.4	0.0	0.0	0.0
6.4	6.4	13.6	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	9.3

Elastic constants [Sn]

1	2	3	4	5	6
31.4	0.0	0.8	0.0	0.0	0.0
0.0	31.4	0.8	0.0	0.0	0.0
0.8	0.8	33.8	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
14.9	3.7	1.1	1.0	0.0	0.0
3.7	14.9	1.1	0.0	0.0	0.0
1.1	1.1	18.8	0.0	0.0	0.0
1.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	1.0
0.0	0.0	0.0	0.0	1.0	5.5

Elastic constants [La]

1	2	3	4	5	6
14.9	3.9	1.4	0.0	0.0	0.0
3.9	14.9	1.4	0.0	0.0	0.0
1.4	1.4	18.4	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	5.4

Elastic constants [sc]

1	2	3	4	5	6
34.2	0.0	0.0	0.0	0.0	0.0
0.0	34.2	0.0	0.0	0.0	0.0
0.0	0.0	34.2	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
8.3	6.6	6.6	0.0	0.0	0.0
6.6	8.3	6.6	0.0	0.0	0.0
6.6	6.6	8.3	0.0	0.0	0.0
0.0	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	0.0
0.0	0.0	0.0	0.0	0.0	7.2

Elastic constants [bcc]

1	2	3	4	5	6
13.6	6.4	6.4	0.0	0.0	0.0
6.4	13.6	6.4	0.0	0.0	0.0
6.4	6.4	13.6	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	9.3

Elastic constants [hcp]

1	2	3	4	5	6
15.0	3.3	0.5	0.0	0.0	0.0
3.3	15.0	0.5	0.0	0.0	0.0
0.5	0.5	19.7	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	5.7