polymlp-00252-hybrid-0017 (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-236858-[O8]	-2.54651	-2.54968
icsd-28540-[H2]	-2.54207	-2.54161
icsd-193439-[Graphite(2H)]	-2.54189	-2.53873
icsd-31170-[C(P63mc)]	-2.52031	-2.52061
icsd-31692-[Pu(mP16)]	-2.51639	-2.518
icsd-105489-[FeB]	-2.51013	-2.50695
icsd-56503-[GaSb]	-2.50965	-2.50576
icsd-236662-[Sn]	-2.50963	-2.50573
icsd-26482-[N2(cP8)]	-2.50961	-2.50307
icsd-57192-[Cs(tP8)]	-2.50958	-2.50367
icsd-181082-[C(P1)]	-2.50877	-2.50421
icsd-43211-[Po(alpha)]	-2.50877	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50877	-2.50389
icsd-109027-[Sr(HP)]	-2.50876	-2.50421
icsd-97742-[Sb2Te3]	-2.50876	-2.50885
icsd-653045-[Se(gamma)]	-2.50876	-2.50843
icsd-616526-[As]	-2.50874	-2.50843
icsd-162242-[Ca(III)]	-2.50862	-2.50682
icsd-162256-[Ga]	-2.50738	-2.50133
icsd-653719-[Bi]	-2.50737	-2.50771
icsd-189460-[MnP]	-2.50707	-2.5073
icsd-109018-[Cs(HP)]	-2.49928	-2.49993
icsd-609832-[P(black)]	-2.49928	-2.50127
icsd-653381-[U]	-2.48849	-2.49012
icsd-109035-[Ca.15Sn.85]	-2.48844	-2.48847
icsd-248500-[O2(mS4)]	-2.48833	-2.48753
icsd-42679-[Sb(mP4)]	-2.48787	-2.48805
icsd-43539-[Ga(Cmcm)]	-2.48767	-2.48648
icsd-182587-[Nickeline-NiAs]	-2.47571	-2.47575
icsd-189786-[Si(oS16)]	-2.47432	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47302	-2.4732
icsd-52501-[Te(mP4)]	-2.46628	-2.4664
icsd-167204-[Ge(hP8)]	-2.46523	-2.46527
icsd-76041-[U(beta)]	-2.46444	-2.46589
icsd-280872-[Ta(tP30)]	-2.46132	-2.46167
icsd-24892-[N2]	-2.45685	-2.45661
icsd-52412-[Sc]	-2.45377	-2.45096
icsd-30606-[Se(beta)]	-2.451	-2.45158
icsd-653797-[Pu(mS34)]	-2.44964	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44258	-2.44257
icsd-43251-[S8(Fddd)]	-2.4352	-2.4351
icsd-173517-[Ge(HP)]	-2.42862	-2.42791
icsd-26463-[S12]	-2.42468	-2.42459
icsd-109012-[Li(cI16)]	-2.4224	-2.42213
icsd-246446-[Bi(III)]	-2.42229	-2.42188
icsd-648333-[Pa]	-2.42229	-2.42189
icsd-43216-[Sn(tI2)]	-2.42228	-2.42188
icsd-76156-[bcc-W]	-2.42225	-2.42188
icsd-157920-[IrV]	-2.42223	-2.42368
icsd-656457-[Po(hR1)]	-2.42135	-2.42391
icsd-161381-[K(HP)]	-2.41576	-2.41712
icsd-194468-[I2]	-2.41483	-2.41497
icsd-652876-[hcp-Mg]	-2.41427	-2.41232
icsd-248474-[Pu(oF8)]	-2.40999	-2.40741
icsd-56897-[SmNiSb]	-2.40886	-2.40932
icsd-187431-[CaHg2]	-2.40885	-2.40932
icsd-165132-[B28]	-2.40526	-2.4051
icsd-652633-[Sm]	-2.4052	-2.40525
icsd-642937-[Mn(cP20)]	-2.40184	-2.40151
icsd-52916-[La]	-2.39882	-2.39786
icsd-88820-[Si(HP)]	-2.39824	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38376	-2.38373
icsd-168172-[I(Immm)]	-2.37593	-2.37542
icsd-639810-[In]	-2.37578	-2.37546
icsd-108682-[Pr(hP6)]	-2.37029	-2.37101
icsd-52914-[ccp-Cu]	-2.37019	-2.3695
icsd-104296-[Hg(LT)]	-2.36966	-2.36821
icsd-182760-[C(C2/m)]	-2.35839	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35804	-2.35777
icsd-31829-[Graphite(3R)]	-2.35757	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35756	-2.35776
icsd-189436-[B(tP50)]	-2.35508	-2.35569
icsd-644520-[N2(epsilon)]	-2.33618	-2.33634
icsd-27249-[CO]	-2.33597	-2.33623
icsd-2091-[Se3S5]	-2.32277	-2.32309
icsd-62747-[B(hR12)]	-2.30677	-2.30688
icsd-108326-[Cr3Si]	-2.30285	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29572	-2.29785
icsd-185973-[C3N2]	-2.28397	-2.28402
icsd-245950-[Ge(cF136)]	-2.25326	-2.25272
icsd-15535-[O2(hR2)]	-2.24905	-2.2534
icsd-245956-[Ge]	-2.24605	-2.24628
icsd-37090-[S6]	-2.21634	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17128	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8909	5.0251	5.0251	5.0251	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.108	3.9813	3.9813	3.9813	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.7044	3.4391	3.4391	3.2905	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1215	3.2748	3.2748	3.2748	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.8721	7.2866	7.2866	7.2866	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.9894	4.5591	12.7817	4.9764	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1215	3.2748	3.2748	3.2748	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.6479	4.7059	6.3885	4.6783	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1215	3.2748	3.2748	3.2748	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
135.9901	6.3542	6.3542	3.3681	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
48.7	56.7	56.7	0.0	0.0	0.0
56.7	48.7	56.7	0.0	0.0	0.0
56.7	56.7	48.7	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	4.1

Elastic constants [bcc]

1	2	3	4	5	6
57.7	48.3	48.3	0.0	0.0	0.0
48.3	57.7	48.3	0.0	0.0	0.0
48.3	48.3	57.7	0.0	0.0	0.0
0.0	0.0	0.0	20.3	0.0	0.0
0.0	0.0	0.0	0.0	20.3	0.0
0.0	0.0	0.0	0.0	0.0	20.3

Elastic constants [hcp]

1	2	3	4	5	6
83.7	56.4	8.4	0.0	0.0	0.0
56.4	83.7	8.4	0.0	0.0	0.0
8.4	8.4	122.1	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	13.3

Elastic constants [sc]

1	2	3	4	5	6
116.8	10.6	10.6	0.0	0.0	0.0
10.6	116.8	10.6	0.0	0.0	0.0
10.6	10.6	116.8	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 [diamond]

1	2	3	4	5	6
30.1	26.0	26.0	0.0	0.0	0.0
26.0	30.1	26.0	0.0	0.0	0.0
26.0	26.0	30.1	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 [P(black)]

1	2	3	4	5	6
67.5	16.6	45.8	0.0	0.0	0.0
16.6	108.4	15.2	0.0	0.0	0.0
45.8	15.2	57.9	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	57.8	0.0
0.0	0.0	0.0	0.0	0.0	3.6

Elastic constants [As]

1	2	3	4	5	6
69.8	26.3	42.0	22.2	0.0	0.0
26.3	69.8	42.0	0.0	0.0	0.0
42.0	42.0	54.2	0.0	0.0	0.0
22.2	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.8	22.6
0.0	0.0	0.0	0.0	22.6	21.6

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
73.1	58.1	19.1	0.0	0.0	0.0
58.1	75.2	20.4	0.0	0.0	0.0
19.1	20.4	101.8	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	5.8	0.0
0.0	0.0	0.0	0.0	0.0	57.1

Elastic constants [Se(gamma)]

1	2	3	4	5	6
69.8	26.3	42.0	22.2	0.0	0.0
26.3	69.8	42.0	0.0	0.0	0.0
42.0	42.0	54.2	0.0	0.0	0.0
22.2	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.8	22.6
0.0	0.0	0.0	0.0	22.6	21.6

Elastic constants [Bi]

1	2	3	4	5	6
81.9	20.1	49.8	0.0	19.2	0.0
20.1	108.2	25.8	0.0	0.0	0.0
49.8	25.8	70.5	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	2.0
19.2	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	2.0	0.0	7.0