polymlp-00188-hybrid-0004 (Bi-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-28540-[H2]	-2.53945	-2.54161
icsd-193439-[Graphite(2H)]	-2.53926	-2.53873
icsd-236858-[O8]	-2.53791	-2.54968
icsd-31170-[C(P63mc)]	-2.51933	-2.52061
icsd-31692-[Pu(mP16)]	-2.5161	-2.518
icsd-57192-[Cs(tP8)]	-2.51011	-2.50367
icsd-105489-[FeB]	-2.50955	-2.50695
icsd-181908-[Si(I4/mmm)]	-2.50938	-2.50389
icsd-181082-[C(P1)]	-2.50937	-2.50421
icsd-43211-[Po(alpha)]	-2.50937	-2.50421
icsd-653045-[Se(gamma)]	-2.50937	-2.50843
icsd-97742-[Sb2Te3]	-2.50937	-2.50885
icsd-109027-[Sr(HP)]	-2.50936	-2.50421
icsd-616526-[As]	-2.50934	-2.50843
icsd-162242-[Ca(III)]	-2.5092	-2.50682
icsd-56503-[GaSb]	-2.50906	-2.50576
icsd-236662-[Sn]	-2.50905	-2.50573
icsd-162256-[Ga]	-2.5089	-2.50133
icsd-26482-[N2(cP8)]	-2.50751	-2.50307
icsd-189460-[MnP]	-2.50654	-2.5073
icsd-653719-[Bi]	-2.5047	-2.50771
icsd-609832-[P(black)]	-2.49857	-2.50127
icsd-109018-[Cs(HP)]	-2.4975	-2.49993
icsd-43539-[Ga(Cmcm)]	-2.49182	-2.48648
icsd-653381-[U]	-2.48951	-2.49012
icsd-109035-[Ca.15Sn.85]	-2.4895	-2.48847
icsd-248500-[O2(mS4)]	-2.48925	-2.48753
icsd-42679-[Sb(mP4)]	-2.48728	-2.48805
icsd-182587-[Nickeline-NiAs]	-2.4762	-2.47575
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47321	-2.4732
icsd-189786-[Si(oS16)]	-2.47142	-2.47617
icsd-52501-[Te(mP4)]	-2.46686	-2.4664
icsd-167204-[Ge(hP8)]	-2.46051	-2.46527
icsd-76041-[U(beta)]	-2.45829	-2.46589
icsd-280872-[Ta(tP30)]	-2.45814	-2.46167
icsd-24892-[N2]	-2.45703	-2.45661
icsd-52412-[Sc]	-2.45113	-2.45096
icsd-30606-[Se(beta)]	-2.45006	-2.45158
icsd-653797-[Pu(mS34)]	-2.44574	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44294	-2.44257
icsd-43251-[S8(Fddd)]	-2.43484	-2.4351
icsd-173517-[Ge(HP)]	-2.42975	-2.42791
icsd-26463-[S12]	-2.42445	-2.42459
icsd-109012-[Li(cI16)]	-2.42222	-2.42213
icsd-246446-[Bi(III)]	-2.42218	-2.42188
icsd-648333-[Pa]	-2.42217	-2.42189
icsd-43216-[Sn(tI2)]	-2.42217	-2.42188
icsd-76156-[bcc-W]	-2.42213	-2.42188
icsd-157920-[IrV]	-2.422	-2.42368
icsd-656457-[Po(hR1)]	-2.42102	-2.42391
icsd-194468-[I2]	-2.41657	-2.41497
icsd-161381-[K(HP)]	-2.41544	-2.41712
icsd-652876-[hcp-Mg]	-2.41465	-2.41232
icsd-248474-[Pu(oF8)]	-2.40953	-2.40741
icsd-187431-[CaHg2]	-2.40936	-2.40932
icsd-56897-[SmNiSb]	-2.40935	-2.40932
icsd-165132-[B28]	-2.40611	-2.4051
icsd-652633-[Sm]	-2.40444	-2.40525
icsd-642937-[Mn(cP20)]	-2.40114	-2.40151
icsd-52916-[La]	-2.39798	-2.39786
icsd-88820-[Si(HP)]	-2.39739	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38313	-2.38373
icsd-168172-[I(Immm)]	-2.37624	-2.37542
icsd-639810-[In]	-2.37605	-2.37546
icsd-108682-[Pr(hP6)]	-2.37074	-2.37101
icsd-104296-[Hg(LT)]	-2.37072	-2.36821
icsd-52914-[ccp-Cu]	-2.37019	-2.3695
icsd-109028-[Bi(I4/mcm)]	-2.35783	-2.35777
icsd-182760-[C(C2/m)]	-2.35708	-2.35831
icsd-31829-[Graphite(3R)]	-2.35707	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35707	-2.35776
icsd-189436-[B(tP50)]	-2.35118	-2.35569
icsd-644520-[N2(epsilon)]	-2.33756	-2.33634
icsd-27249-[CO]	-2.33503	-2.33623
icsd-2091-[Se3S5]	-2.3118	-2.32309
icsd-62747-[B(hR12)]	-2.30651	-2.30688
icsd-108326-[Cr3Si]	-2.30339	-2.30427
icsd-88815-[Graphite(oS16)]	-2.28848	-2.29785
icsd-185973-[C3N2]	-2.28005	-2.28402
icsd-245950-[Ge(cF136)]	-2.25359	-2.25272
icsd-15535-[O2(hR2)]	-2.24911	-2.2534
icsd-245956-[Ge]	-2.24814	-2.24628
icsd-37090-[S6]	-2.21866	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17073	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.9241	5.0255	5.0255	5.0255	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.0968	3.9811	3.9811	3.9811	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
139.3002	4.6779	4.6211	6.444	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1024	3.2743	3.2743	3.2743	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.802	7.2861	7.2861	7.2861	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
290.2387	4.5636	12.7795	4.9766	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1024	3.2743	3.2743	3.2743	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
138.708	6.4609	4.6614	4.6057	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1024	3.2743	3.2743	3.2743	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
135.9996	6.3543	6.3543	3.3682	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
30.4	65.7	65.7	0.0	0.0	0.0
65.7	30.4	65.7	0.0	0.0	0.0
65.7	65.7	30.4	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	0.7

Elastic constants [bcc]

1	2	3	4	5	6
55.0	49.6	49.6	0.0	0.0	0.0
49.6	55.0	49.6	0.0	0.0	0.0
49.6	49.6	55.0	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	0.0	0.0	26.1

Elastic constants [hcp]

1	2	3	4	5	6
85.1	63.2	9.8	0.0	0.0	0.0
63.2	72.3	12.9	0.0	0.0	0.0
9.8	12.9	129.5	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	69.8

Elastic constants [sc]

1	2	3	4	5	6
130.3	4.9	4.9	0.0	0.0	0.0
4.9	130.3	4.9	0.0	0.0	0.0
4.9	4.9	130.3	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	8.8

Elastic constants [diamond]

1	2	3	4	5	6
37.4	34.3	34.3	0.0	0.0	0.0
34.3	37.4	34.3	0.0	0.0	0.0
34.3	34.3	37.4	0.0	0.0	0.0
0.0	0.0	0.0	5.3	0.0	0.0
0.0	0.0	0.0	0.0	5.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3

Elastic constants [P(black)]

1	2	3	4	5	6
67.5	1.6	53.6	0.0	0.0	0.0
1.6	113.8	5.7	0.0	0.0	0.0
53.6	5.7	61.0	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	57.6	0.0
0.0	0.0	0.0	0.0	0.0	2.2

Elastic constants [As]

1	2	3	4	5	6
75.1	23.6	42.5	26.2	0.0	0.0
23.6	75.2	42.4	0.0	0.0	0.0
42.5	42.4	57.8	0.0	0.0	0.0
26.2	0.0	0.0	45.6	0.0	0.0
0.0	0.0	0.0	0.0	45.5	25.8
0.0	0.0	0.0	0.0	25.8	27.2

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
70.7	60.4	12.5	0.0	0.0	0.0
60.4	78.5	9.7	0.0	0.0	0.0
12.5	9.7	130.7	0.0	0.0	0.0
0.0	0.0	0.0	8.2	0.0	0.0
0.0	0.0	0.0	0.0	5.4	0.0
0.0	0.0	0.0	0.0	0.0	66.7

Elastic constants [Se(gamma)]

1	2	3	4	5	6
75.1	23.6	42.5	26.2	0.0	0.0
23.6	75.2	42.4	0.0	0.0	0.0
42.5	42.4	57.8	0.0	0.0	0.0
26.2	0.0	0.0	45.6	0.0	0.0
0.0	0.0	0.0	0.0	45.5	25.8
0.0	0.0	0.0	0.0	25.8	27.2

Elastic constants [Bi]

1	2	3	4	5	6
76.2	9.7	44.5	0.0	18.8	0.0
9.7	103.4	16.7	0.0	0.0	0.0
44.5	16.7	70.7	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	2.5
18.8	0.0	0.0	0.0	28.3	0.0
0.0	0.0	0.0	2.5	0.0	7.7