polymlp-00253-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]	-2.54758	-2.54968
icsd-28540-[H2]	-2.54242	-2.54161
icsd-193439-[Graphite(2H)]	-2.54224	-2.53873
icsd-31170-[C(P63mc)]	-2.5203	-2.52061
icsd-31692-[Pu(mP16)]	-2.51531	-2.518
icsd-105489-[FeB]	-2.50998	-2.50695
icsd-57192-[Cs(tP8)]	-2.50995	-2.50367
icsd-56503-[GaSb]	-2.50968	-2.50576
icsd-236662-[Sn]	-2.50966	-2.50573
icsd-26482-[N2(cP8)]	-2.50908	-2.50307
icsd-181082-[C(P1)]	-2.50871	-2.50421
icsd-43211-[Po(alpha)]	-2.50871	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50871	-2.50389
icsd-109027-[Sr(HP)]	-2.5087	-2.50421
icsd-97742-[Sb2Te3]	-2.5087	-2.50885
icsd-653045-[Se(gamma)]	-2.5087	-2.50843
icsd-616526-[As]	-2.50868	-2.50843
icsd-162242-[Ca(III)]	-2.50856	-2.50682
icsd-653719-[Bi]	-2.50768	-2.50771
icsd-189460-[MnP]	-2.50729	-2.5073
icsd-162256-[Ga]	-2.50703	-2.50133
icsd-609832-[P(black)]	-2.49941	-2.50127
icsd-109018-[Cs(HP)]	-2.49924	-2.49993
icsd-653381-[U]	-2.48861	-2.49012
icsd-109035-[Ca.15Sn.85]	-2.48853	-2.48847
icsd-248500-[O2(mS4)]	-2.48839	-2.48753
icsd-42679-[Sb(mP4)]	-2.48769	-2.48805
icsd-43539-[Ga(Cmcm)]	-2.48698	-2.48648
icsd-182587-[Nickeline-NiAs]	-2.47572	-2.47575
icsd-189786-[Si(oS16)]	-2.47471	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47301	-2.4732
icsd-52501-[Te(mP4)]	-2.46633	-2.4664
icsd-167204-[Ge(hP8)]	-2.46538	-2.46527
icsd-76041-[U(beta)]	-2.46438	-2.46589
icsd-280872-[Ta(tP30)]	-2.46154	-2.46167
icsd-24892-[N2]	-2.4568	-2.45661
icsd-52412-[Sc]	-2.45388	-2.45096
icsd-30606-[Se(beta)]	-2.45135	-2.45158
icsd-653797-[Pu(mS34)]	-2.44975	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44247	-2.44257
icsd-43251-[S8(Fddd)]	-2.4352	-2.4351
icsd-173517-[Ge(HP)]	-2.42848	-2.42791
icsd-26463-[S12]	-2.42465	-2.42459
icsd-109012-[Li(cI16)]	-2.42243	-2.42213
icsd-246446-[Bi(III)]	-2.42233	-2.42188
icsd-648333-[Pa]	-2.42232	-2.42189
icsd-43216-[Sn(tI2)]	-2.42231	-2.42188
icsd-76156-[bcc-W]	-2.42228	-2.42188
icsd-157920-[IrV]	-2.42222	-2.42368
icsd-656457-[Po(hR1)]	-2.42143	-2.42391
icsd-161381-[K(HP)]	-2.41584	-2.41712
icsd-194468-[I2]	-2.41477	-2.41497
icsd-652876-[hcp-Mg]	-2.41427	-2.41232
icsd-248474-[Pu(oF8)]	-2.40996	-2.40741
icsd-56897-[SmNiSb]	-2.40896	-2.40932
icsd-187431-[CaHg2]	-2.40895	-2.40932
icsd-652633-[Sm]	-2.40513	-2.40525
icsd-165132-[B28]	-2.40509	-2.4051
icsd-642937-[Mn(cP20)]	-2.40184	-2.40151
icsd-52916-[La]	-2.39848	-2.39786
icsd-88820-[Si(HP)]	-2.39838	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38364	-2.38373
icsd-168172-[I(Immm)]	-2.37592	-2.37542
icsd-639810-[In]	-2.37579	-2.37546
icsd-108682-[Pr(hP6)]	-2.37025	-2.37101
icsd-52914-[ccp-Cu]	-2.3701	-2.3695
icsd-104296-[Hg(LT)]	-2.36952	-2.36821
icsd-182760-[C(C2/m)]	-2.35846	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35809	-2.35777
icsd-31829-[Graphite(3R)]	-2.35747	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35747	-2.35776
icsd-189436-[B(tP50)]	-2.35512	-2.35569
icsd-644520-[N2(epsilon)]	-2.33625	-2.33634
icsd-27249-[CO]	-2.33608	-2.33623
icsd-2091-[Se3S5]	-2.32267	-2.32309
icsd-62747-[B(hR12)]	-2.30664	-2.30688
icsd-108326-[Cr3Si]	-2.30285	-2.30427
icsd-88815-[Graphite(oS16)]	-2.2957	-2.29785
icsd-185973-[C3N2]	-2.28375	-2.28402
icsd-245950-[Ge(cF136)]	-2.25321	-2.25272
icsd-15535-[O2(hR2)]	-2.24912	-2.2534
icsd-245956-[Ge]	-2.24612	-2.24628
icsd-37090-[S6]	-2.2163	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17138	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8717	5.0248	5.0248	5.0248	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.1105	3.9814	3.9814	3.9814	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.704	3.4391	3.4391	3.2904	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1212	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
386.8639	7.2865	7.2865	7.2865	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.9155	4.559	12.7825	4.9749	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1212	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
139.5755	6.4642	4.7174	4.5772	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1212	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
135.9647	6.3541	6.3542	3.3675	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
47.9	56.4	56.4	0.0	0.0	0.0
56.4	47.9	56.4	0.0	0.0	0.0
56.4	56.4	47.9	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	3.1	0.0
0.0	0.0	0.0	0.0	0.0	3.1

Elastic constants [bcc]

1	2	3	4	5	6
58.6	48.0	48.0	0.0	0.0	0.0
48.0	58.6	48.0	0.0	0.0	0.0
48.0	48.0	58.6	0.0	0.0	0.0
0.0	0.0	0.0	18.5	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	18.5

Elastic constants [hcp]

1	2	3	4	5	6
84.7	57.0	9.0	0.0	0.0	0.0
57.0	84.7	9.0	0.0	0.0	0.0
9.0	9.0	120.8	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	5.3	0.0
0.0	0.0	0.0	0.0	0.0	14.3

Elastic constants [sc]

1	2	3	4	5	6
116.6	10.1	10.1	0.0	0.0	0.0
10.1	116.6	10.1	0.0	0.0	0.0
10.1	10.1	116.6	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
27.8	27.4	27.4	0.0	0.0	0.0
27.4	27.8	27.4	0.0	0.0	0.0
27.4	27.4	27.8	0.0	0.0	0.0
0.0	0.0	0.0	8.5	0.0	0.0
0.0	0.0	0.0	0.0	8.5	0.0
0.0	0.0	0.0	0.0	0.0	8.5

Elastic constants [P(black)]

1	2	3	4	5	6
71.1	18.5	46.2	0.0	0.0	0.0
18.5	106.2	13.9	0.0	0.0	0.0
46.2	13.9	59.9	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	55.8	0.0
0.0	0.0	0.0	0.0	0.0	4.1

Elastic constants [As]

1	2	3	4	5	6
68.4	26.2	42.3	22.5	0.0	0.0
26.2	68.4	42.3	0.0	0.0	0.0
42.3	42.3	52.4	0.0	0.0	0.0
22.5	0.0	0.0	38.8	0.0	0.0
0.0	0.0	0.0	0.0	38.9	22.9
0.0	0.0	0.0	0.0	22.9	21.6

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
64.8	55.2	16.6	0.0	0.0	0.0
55.2	70.9	13.7	0.0	0.0	0.0
16.6	13.7	112.6	0.0	0.0	0.0
0.0	0.0	0.0	9.1	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	56.0

Elastic constants [Se(gamma)]

1	2	3	4	5	6
68.4	26.2	42.3	22.5	0.0	0.0
26.2	68.4	42.3	0.0	0.0	0.0
42.3	42.3	52.4	0.0	0.0	0.0
22.5	0.0	0.0	38.8	0.0	0.0
0.0	0.0	0.0	0.0	38.9	22.9
0.0	0.0	0.0	0.0	22.9	21.6

Elastic constants [Bi]

1	2	3	4	5	6
81.3	20.9	49.3	0.0	18.9	0.0
20.9	107.4	25.5	0.0	0.0	0.0
49.3	25.5	70.8	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	1.2
18.9	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	1.2	0.0	5.6