polymlp-00105-hybrid-0006 (Be-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-652876-[hcp-Mg]	-3.72673	-3.7274
icsd-42679-[Sb(mP4)]	-3.72673	-3.72741
icsd-236858-[O8]	-3.72671	-3.7275
icsd-189460-[MnP]	-3.72671	-3.72742
icsd-652633-[Sm]	-3.70609	-3.70709
icsd-161381-[K(HP)]	-3.69555	-3.69582
icsd-52916-[La]	-3.69554	-3.69582
icsd-182587-[Nickeline-NiAs]	-3.6955	-3.69581
icsd-642937-[Mn(cP20)]	-3.64859	-3.64691
icsd-52914-[ccp-Cu]	-3.64616	-3.64631
icsd-104296-[Hg(LT)]	-3.64616	-3.64709
icsd-194468-[I2]	-3.64616	-3.64632
icsd-653045-[Se(gamma)]	-3.64615	-3.64623
icsd-248500-[O2(mS4)]	-3.64615	-3.64629
icsd-616526-[As]	-3.64615	-3.64623
icsd-57192-[Cs(tP8)]	-3.64615	-3.64634
icsd-189786-[Si(oS16)]	-3.64614	-3.64631
icsd-157920-[IrV]	-3.64614	-3.64633
icsd-168172-[I(Immm)]	-3.64614	-3.64633
icsd-639810-[In]	-3.64613	-3.64632
icsd-76166-[U(beta)-CrFe]	-3.64115	-3.64092
icsd-76041-[U(beta)]	-3.64114	-3.64092
icsd-280872-[Ta(tP30)]	-3.6411	-3.64087
icsd-109012-[Li(cI16)]	-3.62834	-3.62915
icsd-653381-[U]	-3.62688	-3.62719
icsd-31829-[Graphite(3R)]	-3.62687	-3.62703
icsd-43216-[Sn(tI2)]	-3.62687	-3.62874
icsd-648333-[Pa]	-3.62687	-3.62873
icsd-656457-[Po(hR1)]	-3.62687	-3.62734
icsd-76156-[bcc-W]	-3.62687	-3.62874
icsd-52412-[Sc]	-3.62687	-3.62719
icsd-653719-[Bi]	-3.62686	-3.62715
icsd-246446-[Bi(III)]	-3.62686	-3.62871
icsd-97742-[Sb2Te3]	-3.62685	-3.62728
icsd-182760-[C(C2/m)]	-3.62683	-3.62762
icsd-108326-[Cr3Si]	-3.62235	-3.62328
icsd-30606-[Se(beta)]	-3.61486	-3.61754
icsd-52501-[Te(mP4)]	-3.60751	-3.61387
icsd-26482-[N2(cP8)]	-3.59988	-3.59971
icsd-27249-[CO]	-3.59987	-3.5997
icsd-165725-[Co(tP28)]	-3.59812	-3.59928
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.58459	-3.58462
icsd-653797-[Pu(mS34)]	-3.57762	-3.57842
icsd-105489-[FeB]	-3.56542	-3.56563
icsd-37090-[S6]	-3.55781	-3.55552
icsd-248474-[Pu(oF8)]	-3.54144	-3.54154
icsd-56897-[SmNiSb]	-3.53777	-3.53777
icsd-187431-[CaHg2]	-3.53776	-3.53778
icsd-43251-[S8(Fddd)]	-3.50535	-3.5055
icsd-26463-[S12]	-3.48509	-3.48827
icsd-2091-[Se3S5]	-3.47494	-3.47722
icsd-189436-[B(tP50)]	-3.46359	-3.46357
icsd-43539-[Ga(Cmcm)]	-3.44785	-3.44512
icsd-24892-[N2]	-3.41975	-3.4202
icsd-644520-[N2(epsilon)]	-3.39705	-3.39693
icsd-609832-[P(black)]	-3.39542	-3.3961
icsd-108682-[Pr(hP6)]	-3.29072	-3.29167
icsd-15535-[O2(hR2)]	-3.28994	-3.28945
icsd-109028-[Bi(I4/mcm)]	-3.2849	-3.28635
icsd-182732-[BN(P1)]	-3.22081	-3.22104
icsd-109035-[Ca.15Sn.85]	-3.22074	-3.22074
icsd-162242-[Ca(III)]	-3.22074	-3.22096
icsd-109018-[Cs(HP)]	-3.11837	-3.11979
icsd-162256-[Ga]	-3.10739	-3.10663
icsd-56503-[GaSb]	-3.00369	-3.00296
icsd-236662-[Sn]	-3.00369	-3.00296
icsd-165132-[B28]	-2.99943	-2.99806
icsd-31170-[C(P63mc)]	-2.89911	-2.89935
icsd-193439-[Graphite(2H)]	-2.89908	-2.89935
icsd-62747-[B(hR12)]	-2.88878	-2.88909
icsd-188336-[(Ca8)xCa2]	-2.82743	-2.82617
icsd-28540-[H2]	-2.79037	-2.79166
icsd-109027-[Sr(HP)]	-2.72838	-2.72802
icsd-43211-[Po(alpha)]	-2.72341	-2.72506
icsd-181082-[C(P1)]	-2.72338	-2.72503
icsd-245950-[Ge(cF136)]	-2.38746	-2.38765
icsd-88820-[Si(HP)]	-2.32063	-2.32003
icsd-245956-[Ge]	-2.32043	-2.32006
icsd-173517-[Ge(HP)]	-2.31981	-2.31214
icsd-181908-[Si(I4/mmm)]	-2.14323	-2.14247
icsd-30101-[Wurtzite-ZnS(2H)]	-2.11684	-2.11684
icsd-167204-[Ge(hP8)]	-2.10556	-2.10333
icsd-41979-[Diamond-C(cF8)]	-2.09339	-2.09269
icsd-88815-[Graphite(oS16)]	-2.07155	-2.06764
icsd-185973-[C3N2]	-2.04099	-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6373	2.5007	2.5007	2.5006	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
37.5584	4.2157	4.2157	2.1133	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6373	2.5007	2.5007	2.5007	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.2186	2.2573	2.2573	16.1399	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.6492	2.2547	2.2547	7.1889	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
117.6334	4.8998	4.8998	4.8998	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
10.2805	2.1744	2.1744	2.1744	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.5393	3.1595	3.1595	3.1595	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6373	2.5007	2.5007	2.5007	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.8379	2.2642	2.2642	3.5674	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
150.2	117.5	117.5	0.0	0.0	0.0
117.5	150.2	117.5	0.0	0.0	0.0
117.5	117.5	150.2	0.0	0.0	0.0
0.0	0.0	0.0	202.4	0.0	0.0
0.0	0.0	0.0	0.0	202.4	0.0
0.0	0.0	0.0	0.0	0.0	202.4

Elastic constants [Sn]

1	2	3	4	5	6
68.6	142.1	7.4	0.0	0.0	0.0
142.1	68.6	7.4	0.0	0.0	0.0
7.4	7.4	343.2	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
0.0	0.0	0.0	0.0	0.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
337.0	0.0	117.5	0.0	0.0	0.0
0.0	337.0	117.5	0.0	0.0	0.0
117.5	117.5	150.2	0.0	0.0	0.0
0.0	0.0	0.0	202.5	0.0	0.0
0.0	0.0	0.0	0.0	202.5	0.0
0.0	0.0	0.0	0.0	0.0	18.8

Elastic constants [Sm]

1	2	3	4	5	6
330.9	10.4	21.0	18.5	0.0	0.0
10.4	331.1	21.0	0.0	0.0	0.0
21.0	21.0	353.4	0.2	0.0	0.0
18.5	0.0	0.2	161.6	0.0	0.0
0.0	0.0	0.0	0.0	161.7	18.1
0.0	0.0	0.0	0.0	18.1	159.7

Elastic constants [La]

1	2	3	4	5	6
317.8	13.2	8.0	0.0	0.0	0.0
13.2	317.8	8.0	0.0	0.0	0.0
8.0	8.0	343.7	0.0	0.0	0.0
0.0	0.0	0.0	153.5	0.0	0.0
0.0	0.0	0.0	0.0	153.5	0.0
0.0	0.0	0.0	0.0	0.0	153.2

Elastic constants [diamond]

1	2	3	4	5	6
4.1	55.4	55.4	0.0	0.0	0.0
55.4	4.1	55.4	0.0	0.0	0.0
55.4	55.4	4.1	0.0	0.0	0.0
0.0	0.0	0.0	7.3	0.0	0.0
0.0	0.0	0.0	0.0	7.3	0.0
0.0	0.0	0.0	0.0	0.0	7.3

Elastic constants [sc]

1	2	3	4	5	6
18.8	95.3	95.3	0.0	0.0	0.0
95.3	18.8	95.3	0.0	0.0	0.0
95.3	95.3	18.8	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
217.2	74.6	74.6	0.0	0.0	0.0
74.6	217.2	74.6	0.0	0.0	0.0
74.6	74.6	217.2	0.0	0.0	0.0
0.0	0.0	0.0	156.6	0.0	0.0
0.0	0.0	0.0	0.0	156.6	0.0
0.0	0.0	0.0	0.0	0.0	156.6

Elastic constants [bcc]

1	2	3	4	5	6
150.2	117.5	117.5	0.0	0.0	0.0
117.5	150.2	117.5	0.0	0.0	0.0
117.5	117.5	150.2	0.0	0.0	0.0
0.0	0.0	0.0	202.4	0.0	0.0
0.0	0.0	0.0	0.0	202.4	0.0
0.0	0.0	0.0	0.0	0.0	202.4

Elastic constants [hcp]

1	2	3	4	5	6
333.4	0.0	28.0	0.0	0.0	0.0
0.0	333.4	28.0	0.0	0.0	0.0
28.0	28.0	367.8	0.0	0.0	0.0
0.0	0.0	0.0	170.9	0.0	0.0
0.0	0.0	0.0	0.0	170.8	0.0
0.0	0.0	0.0	0.0	0.0	171.4