polymlp-00223-hybrid-0005 (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]	-2.54373	-2.54968
icsd-28540-[H2]	-2.54175	-2.54161
icsd-193439-[Graphite(2H)]	-2.54157	-2.53873
icsd-31170-[C(P63mc)]	-2.52055	-2.52061
icsd-31692-[Pu(mP16)]	-2.51645	-2.518
icsd-57192-[Cs(tP8)]	-2.51032	-2.50367
icsd-105489-[FeB]	-2.50993	-2.50695
icsd-56503-[GaSb]	-2.5096	-2.50576
icsd-236662-[Sn]	-2.50958	-2.50573
icsd-26482-[N2(cP8)]	-2.50913	-2.50307
icsd-181082-[C(P1)]	-2.50884	-2.50421
icsd-43211-[Po(alpha)]	-2.50884	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50883	-2.50389
icsd-109027-[Sr(HP)]	-2.50883	-2.50421
icsd-653045-[Se(gamma)]	-2.50883	-2.50843
icsd-97742-[Sb2Te3]	-2.50883	-2.50885
icsd-616526-[As]	-2.5088	-2.50843
icsd-162242-[Ca(III)]	-2.50869	-2.50682
icsd-162256-[Ga]	-2.50748	-2.50133
icsd-189460-[MnP]	-2.507	-2.5073
icsd-653719-[Bi]	-2.50699	-2.50771
icsd-609832-[P(black)]	-2.49921	-2.50127
icsd-109018-[Cs(HP)]	-2.49915	-2.49993
icsd-43539-[Ga(Cmcm)]	-2.48866	-2.48648
icsd-653381-[U]	-2.48857	-2.49012
icsd-109035-[Ca.15Sn.85]	-2.48855	-2.48847
icsd-248500-[O2(mS4)]	-2.48841	-2.48753
icsd-42679-[Sb(mP4)]	-2.48771	-2.48805
icsd-182587-[Nickeline-NiAs]	-2.47571	-2.47575
icsd-189786-[Si(oS16)]	-2.4737	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47313	-2.4732
icsd-52501-[Te(mP4)]	-2.46658	-2.4664
icsd-167204-[Ge(hP8)]	-2.46493	-2.46527
icsd-76041-[U(beta)]	-2.46485	-2.46589
icsd-280872-[Ta(tP30)]	-2.46081	-2.46167
icsd-24892-[N2]	-2.45706	-2.45661
icsd-52412-[Sc]	-2.45368	-2.45096
icsd-30606-[Se(beta)]	-2.45099	-2.45158
icsd-653797-[Pu(mS34)]	-2.44921	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44263	-2.44257
icsd-43251-[S8(Fddd)]	-2.43517	-2.4351
icsd-173517-[Ge(HP)]	-2.42883	-2.42791
icsd-26463-[S12]	-2.42449	-2.42459
icsd-109012-[Li(cI16)]	-2.42239	-2.42213
icsd-246446-[Bi(III)]	-2.42233	-2.42188
icsd-648333-[Pa]	-2.42233	-2.42189
icsd-43216-[Sn(tI2)]	-2.42232	-2.42188
icsd-76156-[bcc-W]	-2.42229	-2.42188
icsd-157920-[IrV]	-2.42227	-2.42368
icsd-656457-[Po(hR1)]	-2.42132	-2.42391
icsd-161381-[K(HP)]	-2.41567	-2.41712
icsd-194468-[I2]	-2.41497	-2.41497
icsd-652876-[hcp-Mg]	-2.41382	-2.41232
icsd-248474-[Pu(oF8)]	-2.4099	-2.40741
icsd-56897-[SmNiSb]	-2.40896	-2.40932
icsd-187431-[CaHg2]	-2.40895	-2.40932
icsd-652633-[Sm]	-2.40523	-2.40525
icsd-165132-[B28]	-2.40502	-2.4051
icsd-642937-[Mn(cP20)]	-2.40164	-2.40151
icsd-52916-[La]	-2.39889	-2.39786
icsd-88820-[Si(HP)]	-2.39827	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38337	-2.38373
icsd-168172-[I(Immm)]	-2.37598	-2.37542
icsd-639810-[In]	-2.37583	-2.37546
icsd-108682-[Pr(hP6)]	-2.37026	-2.37101
icsd-52914-[ccp-Cu]	-2.37016	-2.3695
icsd-104296-[Hg(LT)]	-2.36962	-2.36821
icsd-182760-[C(C2/m)]	-2.3582	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35805	-2.35777
icsd-31829-[Graphite(3R)]	-2.35747	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35747	-2.35776
icsd-189436-[B(tP50)]	-2.35487	-2.35569
icsd-644520-[N2(epsilon)]	-2.33623	-2.33634
icsd-27249-[CO]	-2.33592	-2.33623
icsd-2091-[Se3S5]	-2.32229	-2.32309
icsd-62747-[B(hR12)]	-2.30663	-2.30688
icsd-108326-[Cr3Si]	-2.30283	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29595	-2.29785
icsd-185973-[C3N2]	-2.28407	-2.28402
icsd-245950-[Ge(cF136)]	-2.25338	-2.25272
icsd-15535-[O2(hR2)]	-2.24926	-2.2534
icsd-245956-[Ge]	-2.2455	-2.24628
icsd-37090-[S6]	-2.21627	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17116	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8827	5.025	5.025	5.025	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.1046	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
33.7111	3.4392	3.4392	3.291	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1233	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.8493	7.2864	7.2864	7.2864	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.753	4.5582	12.7743	4.9761	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1233	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
139.87	6.4863	4.6628	4.6247	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1233	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
135.992	6.3545	6.3545	3.3678	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
44.6	55.5	55.5	0.0	0.0	0.0
55.5	44.6	55.5	0.0	0.0	0.0
55.5	55.5	44.6	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	3.9

Elastic constants [bcc]

1	2	3	4	5	6
56.5	48.3	48.3	0.0	0.0	0.0
48.3	56.5	48.3	0.0	0.0	0.0
48.3	48.3	56.5	0.0	0.0	0.0
0.0	0.0	0.0	21.7	0.0	0.0
0.0	0.0	0.0	0.0	21.7	0.0
0.0	0.0	0.0	0.0	0.0	21.7

Elastic constants [hcp]

1	2	3	4	5	6
80.4	54.9	8.3	0.0	0.0	0.0
54.9	80.4	8.3	0.0	0.0	0.0
8.3	8.3	128.4	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	5.8	0.0
0.0	0.0	0.0	0.0	0.0	12.8

Elastic constants [sc]

1	2	3	4	5	6
117.0	9.9	9.9	0.0	0.0	0.0
9.9	117.0	9.9	0.0	0.0	0.0
9.9	9.9	117.0	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	7.6

Elastic constants [diamond]

1	2	3	4	5	6
34.1	27.3	27.3	0.0	0.0	0.0
27.3	34.1	27.3	0.0	0.0	0.0
27.3	27.3	34.1	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	9.3

Elastic constants [P(black)]

1	2	3	4	5	6
67.2	11.3	44.5	0.0	0.0	0.0
11.3	118.6	16.0	0.0	0.0	0.0
44.5	16.0	64.0	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	56.0	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [As]

1	2	3	4	5	6
70.5	25.3	40.6	21.9	0.0	0.0
25.3	70.3	40.7	0.0	0.0	0.0
40.6	40.7	54.5	0.0	0.0	0.0
21.9	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	39.0	22.7
0.0	0.0	0.0	0.0	22.7	21.6

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
68.2	58.6	10.8	0.0	0.0	0.0
58.6	65.1	9.6	0.0	0.0	0.0
10.8	9.6	115.9	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	55.9

Elastic constants [Se(gamma)]

1	2	3	4	5	6
70.5	25.3	40.6	21.9	0.0	0.0
25.3	70.3	40.7	0.0	0.0	0.0
40.6	40.7	54.5	0.0	0.0	0.0
21.9	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	39.0	22.7
0.0	0.0	0.0	0.0	22.7	21.6

Elastic constants [Bi]

1	2	3	4	5	6
83.1	22.2	51.6	0.0	19.3	0.0
22.2	110.1	26.5	0.0	0.0	0.0
51.6	26.5	73.7	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	2.3
19.3	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	2.3	0.0	7.2