polymlp-00252-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]	-1.87787	-1.8778
icsd-656457-[Po(hR1)]	-1.87787	-1.87781
icsd-43216-[Sn(tI2)]	-1.87787	-1.87781
icsd-246446-[Bi(III)]	-1.87786	-1.87782
icsd-644520-[N2(epsilon)]	-1.87784	-1.87773
icsd-648333-[Pa]	-1.87784	-1.87779
icsd-30606-[Se(beta)]	-1.87781	-1.87773
icsd-52412-[Sc]	-1.87778	-1.87767
icsd-97742-[Sb2Te3]	-1.87778	-1.87763
icsd-194468-[I2]	-1.87762	-1.87735
icsd-109012-[Li(cI16)]	-1.87754	-1.87726
icsd-652876-[hcp-Mg]	-1.8636	-1.8638
icsd-236858-[O8]	-1.86355	-1.86372
icsd-653381-[U]	-1.86339	-1.86371
icsd-31692-[Pu(mP16)]	-1.86325	-1.86367
icsd-652633-[Sm]	-1.8599	-1.85978
icsd-31829-[Graphite(3R)]	-1.85971	-1.85992
icsd-52914-[ccp-Cu]	-1.85971	-1.85967
icsd-104296-[Hg(LT)]	-1.85971	-1.85942
icsd-639810-[In]	-1.85966	-1.85987
icsd-168172-[I(Immm)]	-1.85964	-1.85986
icsd-57192-[Cs(tP8)]	-1.85958	-1.8595
icsd-189786-[Si(oS16)]	-1.85957	-1.85954
icsd-157920-[IrV]	-1.85947	-1.85959
icsd-161381-[K(HP)]	-1.8593	-1.85936
icsd-182587-[Nickeline-NiAs]	-1.8593	-1.85937
icsd-52916-[La]	-1.85928	-1.85936
icsd-248500-[O2(mS4)]	-1.85916	-1.85949
icsd-108682-[Pr(hP6)]	-1.85904	-1.85877
icsd-248474-[Pu(oF8)]	-1.83868	-1.83873
icsd-193439-[Graphite(2H)]	-1.83538	-1.83549
icsd-76166-[U(beta)-CrFe]	-1.83249	-1.83247
icsd-280872-[Ta(tP30)]	-1.8324	-1.83241
icsd-76041-[U(beta)]	-1.83231	-1.83249
icsd-108326-[Cr3Si]	-1.83073	-1.83033
icsd-642937-[Mn(cP20)]	-1.82478	-1.82492
icsd-56897-[SmNiSb]	-1.82476	-1.82478
icsd-187431-[CaHg2]	-1.82476	-1.82478
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.8201	-1.82022
icsd-182760-[C(C2/m)]	-1.81999	-1.8202
icsd-653797-[Pu(mS34)]	-1.81385	-1.81406
icsd-52501-[Te(mP4)]	-1.80001	-1.80033
icsd-165725-[Co(tP28)]	-1.79493	-1.79502
icsd-26482-[N2(cP8)]	-1.78424	-1.78413
icsd-245956-[Ge]	-1.78342	-1.78335
icsd-2091-[Se3S5]	-1.77611	-1.77639
icsd-24892-[N2]	-1.77098	-1.77095
icsd-15535-[O2(hR2)]	-1.76969	-1.76972
icsd-43539-[Ga(Cmcm)]	-1.76858	-1.76876
icsd-105489-[FeB]	-1.76674	-1.76682
icsd-609832-[P(black)]	-1.76468	-1.76466
icsd-109028-[Bi(I4/mcm)]	-1.73582	-1.7358
icsd-165132-[B28]	-1.73339	-1.73355
icsd-26463-[S12]	-1.7186	-1.71863
icsd-653719-[Bi]	-1.70069	-1.70037
icsd-56503-[GaSb]	-1.70044	-1.70028
icsd-236662-[Sn]	-1.70042	-1.70026
icsd-189460-[MnP]	-1.69903	-1.69874
icsd-162242-[Ca(III)]	-1.6989	-1.69859
icsd-109035-[Ca.15Sn.85]	-1.6989	-1.6987
icsd-37090-[S6]	-1.69352	-1.69372
icsd-42679-[Sb(mP4)]	-1.68188	-1.68168
icsd-109018-[Cs(HP)]	-1.676	-1.67567
icsd-162256-[Ga]	-1.66066	-1.66039
icsd-189436-[B(tP50)]	-1.64463	-1.64478
icsd-616526-[As]	-1.56791	-1.56796
icsd-28540-[H2]	-1.56789	-1.56802
icsd-109027-[Sr(HP)]	-1.56789	-1.56794
icsd-653045-[Se(gamma)]	-1.56787	-1.56791
icsd-181082-[C(P1)]	-1.56787	-1.5679
icsd-43211-[Po(alpha)]	-1.56785	-1.56786
icsd-88815-[Graphite(oS16)]	-1.56784	-1.56782
icsd-62747-[B(hR12)]	-1.52736	-1.52726
icsd-173517-[Ge(HP)]	-1.46361	-1.46325
icsd-185973-[C3N2]	-1.44065	-1.44058
icsd-31170-[C(P63mc)]	-1.35197	-1.35232
icsd-88820-[Si(HP)]	-1.31545	-1.3151
icsd-182732-[BN(P1)]	-1.27252	-1.27248
icsd-41979-[Diamond-C(cF8)]	-0.89217	-0.89217
icsd-167204-[Ge(hP8)]	-0.88798	-0.88837
icsd-30101-[Wurtzite-ZnS(2H)]	-0.88461	-0.88424
icsd-181908-[Si(I4/mmm)]	-0.80107	-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8575	5.0246	5.0246	5.0247	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
242.1518	7.6498	7.6498	4.1379	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
576.7096	4.4865	4.4865	33.083	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.8505	4.4935	4.4935	14.6889	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.2366	3.9629	3.9629	3.9629	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.893	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
126.8577	5.0246	5.0246	5.0246	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.4647	4.4747	4.4747	7.3508	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.5	7.3	7.3	0.0	0.0	0.0
7.3	12.5	7.3	0.0	0.0	0.0
7.3	7.3	12.5	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

Elastic constants [Sn]

1	2	3	4	5	6
26.8	0.0	0.0	0.0	0.0	0.0
0.0	26.8	0.0	0.0	0.0	0.0
0.0	0.0	28.6	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 [Sm]

1	2	3	4	5	6
18.5	5.0	2.1	1.2	0.0	0.0
5.0	18.5	2.1	0.0	0.0	0.0
2.1	2.1	18.1	0.0	0.0	0.0
1.2	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	1.2
0.0	0.0	0.0	0.0	1.2	6.6

Elastic constants [La]

1	2	3	4	5	6
18.4	4.9	2.5	0.0	0.0	0.0
4.9	18.4	2.5	0.0	0.0	0.0
2.5	2.5	19.8	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	6.6

Elastic constants [sc]

1	2	3	4	5	6
27.6	0.0	0.0	0.0	0.0	0.0
0.0	27.6	0.0	0.0	0.0	0.0
0.0	0.0	27.6	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
9.6	7.8	7.8	0.0	0.0	0.0
7.8	9.6	7.8	0.0	0.0	0.0
7.8	7.8	9.6	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	9.2

Elastic constants [bcc]

1	2	3	4	5	6
12.5	7.3	7.3	0.0	0.0	0.0
7.3	12.5	7.3	0.0	0.0	0.0
7.3	7.3	12.5	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

Elastic constants [hcp]

1	2	3	4	5	6
19.3	5.5	1.7	0.0	0.0	0.0
5.5	19.3	1.7	0.0	0.0	0.0
1.7	1.7	20.4	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	6.9