polymlp-00184 (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]	-2.54002	-2.54968
icsd-28540-[H2]	-2.53953	-2.54161
icsd-193439-[Graphite(2H)]	-2.53943	-2.53873
icsd-31170-[C(P63mc)]	-2.5208	-2.52061
icsd-31692-[Pu(mP16)]	-2.51606	-2.518
icsd-57192-[Cs(tP8)]	-2.51018	-2.50367
icsd-105489-[FeB]	-2.50981	-2.50695
icsd-26482-[N2(cP8)]	-2.50951	-2.50307
icsd-56503-[GaSb]	-2.50933	-2.50576
icsd-236662-[Sn]	-2.50933	-2.50573
icsd-181082-[C(P1)]	-2.50899	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50899	-2.50389
icsd-43211-[Po(alpha)]	-2.50898	-2.50421
icsd-653045-[Se(gamma)]	-2.50898	-2.50843
icsd-109027-[Sr(HP)]	-2.50898	-2.50421
icsd-97742-[Sb2Te3]	-2.50898	-2.50885
icsd-616526-[As]	-2.50897	-2.50843
icsd-162242-[Ca(III)]	-2.50882	-2.50682
icsd-162256-[Ga]	-2.50793	-2.50133
icsd-189460-[MnP]	-2.50666	-2.5073
icsd-653719-[Bi]	-2.50559	-2.50771
icsd-109018-[Cs(HP)]	-2.49961	-2.49993
icsd-609832-[P(black)]	-2.49877	-2.50127
icsd-653381-[U]	-2.48929	-2.49012
icsd-43539-[Ga(Cmcm)]	-2.48926	-2.48648
icsd-109035-[Ca.15Sn.85]	-2.48925	-2.48847
icsd-248500-[O2(mS4)]	-2.48911	-2.48753
icsd-42679-[Sb(mP4)]	-2.48868	-2.48805
icsd-182587-[Nickeline-NiAs]	-2.47604	-2.47575
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47351	-2.4732
icsd-189786-[Si(oS16)]	-2.47236	-2.47617
icsd-52501-[Te(mP4)]	-2.46584	-2.4664
icsd-167204-[Ge(hP8)]	-2.46306	-2.46527
icsd-76041-[U(beta)]	-2.46221	-2.46589
icsd-280872-[Ta(tP30)]	-2.45986	-2.46167
icsd-24892-[N2]	-2.45715	-2.45661
icsd-52412-[Sc]	-2.45306	-2.45096
icsd-30606-[Se(beta)]	-2.45133	-2.45158
icsd-653797-[Pu(mS34)]	-2.44837	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44278	-2.44257
icsd-43251-[S8(Fddd)]	-2.43494	-2.4351
icsd-173517-[Ge(HP)]	-2.42951	-2.42791
icsd-26463-[S12]	-2.42436	-2.42459
icsd-246446-[Bi(III)]	-2.42238	-2.42188
icsd-648333-[Pa]	-2.42237	-2.42189
icsd-43216-[Sn(tI2)]	-2.42237	-2.42188
icsd-109012-[Li(cI16)]	-2.42234	-2.42213
icsd-76156-[bcc-W]	-2.42234	-2.42188
icsd-157920-[IrV]	-2.42197	-2.42368
icsd-656457-[Po(hR1)]	-2.42121	-2.42391
icsd-161381-[K(HP)]	-2.41556	-2.41712
icsd-194468-[I2]	-2.41547	-2.41497
icsd-652876-[hcp-Mg]	-2.41458	-2.41232
icsd-248474-[Pu(oF8)]	-2.40968	-2.40741
icsd-56897-[SmNiSb]	-2.40912	-2.40932
icsd-187431-[CaHg2]	-2.40911	-2.40932
icsd-652633-[Sm]	-2.40556	-2.40525
icsd-165132-[B28]	-2.40457	-2.4051
icsd-642937-[Mn(cP20)]	-2.40212	-2.40151
icsd-52916-[La]	-2.39888	-2.39786
icsd-88820-[Si(HP)]	-2.39738	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38377	-2.38373
icsd-168172-[I(Immm)]	-2.37635	-2.37542
icsd-639810-[In]	-2.3762	-2.37546
icsd-108682-[Pr(hP6)]	-2.37022	-2.37101
icsd-52914-[ccp-Cu]	-2.36992	-2.3695
icsd-104296-[Hg(LT)]	-2.36986	-2.36821
icsd-182760-[C(C2/m)]	-2.35958	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.3578	-2.35777
icsd-31829-[Graphite(3R)]	-2.3574	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35739	-2.35776
icsd-189436-[B(tP50)]	-2.3533	-2.35569
icsd-644520-[N2(epsilon)]	-2.3366	-2.33634
icsd-27249-[CO]	-2.33521	-2.33623
icsd-2091-[Se3S5]	-2.31328	-2.32309
icsd-62747-[B(hR12)]	-2.30657	-2.30688
icsd-108326-[Cr3Si]	-2.30303	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29158	-2.29785
icsd-185973-[C3N2]	-2.28162	-2.28402
icsd-245950-[Ge(cF136)]	-2.25347	-2.25272
icsd-15535-[O2(hR2)]	-2.24933	-2.2534
icsd-245956-[Ge]	-2.24711	-2.24628
icsd-37090-[S6]	-2.21779	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17065	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8463	5.0245	5.0245	5.0245	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.116	3.9815	3.9815	3.9815	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.7082	3.4394	3.4394	3.2904	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1128	3.2746	3.2746	3.2746	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.9797	7.2872	7.2872	7.2872	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.8154	4.569	12.7734	4.9658	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1127	3.2746	3.2746	3.2746	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
138.8744	6.459	4.6857	4.5886	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1127	3.2746	3.2746	3.2746	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
136.0523	6.3557	6.3557	3.3681	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
31.2	60.5	60.5	0.0	0.0	0.0
60.5	31.2	60.5	0.0	0.0	0.0
60.5	60.5	31.2	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	2.9

Elastic constants [bcc]

1	2	3	4	5	6
55.6	48.4	48.4	0.0	0.0	0.0
48.4	55.6	48.4	0.0	0.0	0.0
48.4	48.4	55.6	0.0	0.0	0.0
0.0	0.0	0.0	26.2	0.0	0.0
0.0	0.0	0.0	0.0	26.2	0.0
0.0	0.0	0.0	0.0	0.0	26.2

Elastic constants [hcp]

1	2	3	4	5	6
93.9	53.6	9.2	0.0	0.0	0.0
53.6	93.9	9.2	0.0	0.0	0.0
9.2	9.2	144.1	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	3.8	0.0
0.0	0.0	0.0	0.0	0.0	19.8

Elastic constants [sc]

1	2	3	4	5	6
123.3	6.6	6.6	0.0	0.0	0.0
6.6	123.3	6.6	0.0	0.0	0.0
6.6	6.6	123.3	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	5.6

Elastic constants [diamond]

1	2	3	4	5	6
31.1	31.4	31.4	0.0	0.0	0.0
31.4	31.1	31.4	0.0	0.0	0.0
31.4	31.4	31.1	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 [P(black)]

1	2	3	4	5	6
67.7	19.5	49.7	0.0	0.0	0.0
19.5	123.0	14.7	0.0	0.0	0.0
49.7	14.7	56.5	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	56.1	0.0
0.0	0.0	0.0	0.0	0.0	5.0

Elastic constants [As]

1	2	3	4	5	6
69.3	24.8	43.1	25.5	0.0	0.0
24.8	69.4	43.0	0.0	0.0	0.0
43.1	43.0	52.0	0.0	0.0	0.0
25.5	0.0	0.0	41.7	0.0	0.0
0.0	0.0	0.0	0.0	41.6	25.3
0.0	0.0	0.0	0.0	25.3	23.7

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
63.5	61.3	13.4	0.0	0.0	0.0
61.3	80.5	16.0	0.0	0.0	0.0
13.4	16.0	127.6	0.0	0.0	0.0
0.0	0.0	0.0	11.6	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	66.2

Elastic constants [Se(gamma)]

1	2	3	4	5	6
69.3	24.8	43.1	25.5	0.0	0.0
24.8	69.4	43.0	0.0	0.0	0.0
43.1	43.0	52.0	0.0	0.0	0.0
25.5	0.0	0.0	41.7	0.0	0.0
0.0	0.0	0.0	0.0	41.6	25.3
0.0	0.0	0.0	0.0	25.3	23.7

Elastic constants [Bi]

1	2	3	4	5	6
84.7	15.2	45.3	0.0	25.4	0.0
15.2	119.0	17.8	0.0	0.0	0.0
45.3	17.8	64.6	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	2.4
25.4	0.0	0.0	0.0	28.7	0.0
0.0	0.0	0.0	2.4	0.0	7.0