polymlp-00019-hybrid-0002 (As-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-31829-[Graphite(3R)]	-2.9639	-2.96527
icsd-248500-[O2(mS4)]	-2.96328	-2.96872
icsd-31170-[C(P63mc)]	-2.96248	-2.96446
icsd-108682-[Pr(hP6)]	-2.95572	-2.95664
icsd-31692-[Pu(mP16)]	-2.95024	-2.95566
icsd-609832-[P(black)]	-2.94733	-2.95009
icsd-236858-[O8]	-2.9351	-2.94074
icsd-37090-[S6]	-2.92495	-2.93493
icsd-189460-[MnP]	-2.88109	-2.88571
icsd-105489-[FeB]	-2.87392	-2.87149
icsd-52501-[Te(mP4)]	-2.87344	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86229	-2.86309
icsd-42679-[Sb(mP4)]	-2.86125	-2.86172
icsd-653719-[Bi]	-2.86001	-2.86022
icsd-652876-[hcp-Mg]	-2.85819	-2.85637
icsd-656457-[Po(hR1)]	-2.8578	-2.85727
icsd-104296-[Hg(LT)]	-2.85779	-2.85736
icsd-653045-[Se(gamma)]	-2.85778	-2.85725
icsd-616526-[As]	-2.85778	-2.85724
icsd-181082-[C(P1)]	-2.85776	-2.85729
icsd-109027-[Sr(HP)]	-2.85776	-2.8573
icsd-43211-[Po(alpha)]	-2.85776	-2.85729
icsd-52916-[La]	-2.85775	-2.85905
icsd-97742-[Sb2Te3]	-2.85773	-2.85706
icsd-162256-[Ga]	-2.85768	-2.85718
icsd-161381-[K(HP)]	-2.85766	-2.85894
icsd-43539-[Ga(Cmcm)]	-2.8576	-2.85674
icsd-162242-[Ca(III)]	-2.85753	-2.85874
icsd-28540-[H2]	-2.82767	-2.82544
icsd-43251-[S8(Fddd)]	-2.82091	-2.82128
icsd-182732-[BN(P1)]	-2.81451	-2.81571
icsd-182760-[C(C2/m)]	-2.80747	-2.83547
icsd-2091-[Se3S5]	-2.80619	-2.82288
icsd-26463-[S12]	-2.80358	-2.80858
icsd-76041-[U(beta)]	-2.80233	-2.80763
icsd-173517-[Ge(HP)]	-2.79469	-2.77231
icsd-280872-[Ta(tP30)]	-2.78809	-2.78682
icsd-30606-[Se(beta)]	-2.78682	-2.79669
icsd-188336-[(Ca8)xCa2]	-2.7591	-2.7599
icsd-245956-[Ge]	-2.75648	-2.75231
icsd-182587-[Nickeline-NiAs]	-2.75618	-2.75883
icsd-653797-[Pu(mS34)]	-2.75125	-2.75476
icsd-56503-[GaSb]	-2.74023	-2.73919
icsd-236662-[Sn]	-2.74021	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73929	-2.74007
icsd-652633-[Sm]	-2.73521	-2.73555
icsd-88820-[Si(HP)]	-2.72527	-2.72296
icsd-52412-[Sc]	-2.70992	-2.71145
icsd-248474-[Pu(oF8)]	-2.70345	-2.70431
icsd-109018-[Cs(HP)]	-2.70187	-2.70562
icsd-165132-[B28]	-2.69963	-2.70599
icsd-88815-[Graphite(oS16)]	-2.69917	-2.70428
icsd-15535-[O2(hR2)]	-2.69796	-2.69906
icsd-24892-[N2]	-2.69719	-2.69891
icsd-62747-[B(hR12)]	-2.69296	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69149	-2.6904
icsd-167204-[Ge(hP8)]	-2.69132	-2.68566
icsd-644520-[N2(epsilon)]	-2.66856	-2.66635
icsd-109012-[Li(cI16)]	-2.65986	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65673	-2.65545
icsd-189786-[Si(oS16)]	-2.62525	-2.61548
icsd-245950-[Ge(cF136)]	-2.61951	-2.61823
icsd-642937-[Mn(cP20)]	-2.61367	-2.61851
icsd-181908-[Si(I4/mmm)]	-2.61177	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60714	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60066	-2.60098
icsd-653381-[U]	-2.58688	-2.5851
icsd-185973-[C3N2]	-2.5669	-2.56587
icsd-193439-[Graphite(2H)]	-2.54588	-2.54491
icsd-43216-[Sn(tI2)]	-2.53185	-2.52846
icsd-648333-[Pa]	-2.53183	-2.52846
icsd-76156-[bcc-W]	-2.53183	-2.52847
icsd-639810-[In]	-2.53183	-2.52847
icsd-246446-[Bi(III)]	-2.5318	-2.52846
icsd-157920-[IrV]	-2.52698	-2.52997
icsd-189436-[B(tP50)]	-2.52648	-2.52701
icsd-56897-[SmNiSb]	-2.52479	-2.52542
icsd-187431-[CaHg2]	-2.52454	-2.52608
icsd-57192-[Cs(tP8)]	-2.5183	-2.52035
icsd-165725-[Co(tP28)]	-2.50011	-2.50132
icsd-168172-[I(Immm)]	-2.42801	-2.42686
icsd-52914-[ccp-Cu]	-2.42782	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42727	-2.42398
icsd-108326-[Cr3Si]	-2.37988	-2.38453
icsd-26482-[N2(cP8)]	-2.13336	-2.13312
icsd-194468-[I2]	-2.12898	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3993	2.7324	2.7324	2.7324	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.4043	6.1216	6.1216	6.1216	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
201.3877	3.6951	11.6006	4.6981	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3993	2.7324	2.7324	2.7324	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
105.4386	4.5156	3.7824	6.3061	90.0	101.785	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3993	2.7324	2.7324	2.7324	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
87.4883	5.4692	5.7496	2.7822	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
233.1	0.0	0.0	0.0	0.0	0.0
0.0	233.1	0.0	0.0	0.0	0.0
0.0	0.0	233.1	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	26.0

Elastic constants [diamond]

1	2	3	4	5	6
56.5	52.4	52.4	0.0	0.0	0.0
52.4	56.5	52.4	0.0	0.0	0.0
52.4	52.4	56.5	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [P(black)]

1	2	3	4	5	6
124.6	27.2	72.4	0.0	0.0	0.0
27.2	124.1	26.0	0.0	0.0	0.0
72.4	26.0	111.1	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	73.8	0.0
0.0	0.0	0.0	0.0	0.0	20.1

Elastic constants [As]

1	2	3	4	5	6
136.9	20.0	52.1	45.3	0.0	0.0
20.0	136.9	52.1	0.0	0.0	0.0
52.1	52.1	104.9	0.0	0.0	0.0
45.3	0.0	0.0	89.4	0.0	0.0
0.0	0.0	0.0	0.0	89.5	45.0
0.0	0.0	0.0	0.0	45.0	58.0

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
77.2	53.1	28.2	0.0	8.7	0.0
53.1	105.8	23.2	0.0	16.2	0.0
28.2	23.2	121.5	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	24.7
8.7	16.2	0.0	0.0	32.8	0.0
0.0	0.0	0.0	24.7	0.0	71.9

Elastic constants [Se(gamma)]

1	2	3	4	5	6
136.9	20.0	52.1	45.3	0.0	0.0
20.0	136.9	52.1	0.0	0.0	0.0
52.1	52.1	104.9	0.0	0.0	0.0
45.3	0.0	0.0	89.4	0.0	0.0
0.0	0.0	0.0	0.0	89.5	45.0
0.0	0.0	0.0	0.0	45.0	58.0

Elastic constants [Bi]

1	2	3	4	5	6
219.8	18.1	4.4	0.0	0.0	0.0
18.1	206.5	0.0	0.0	0.0	0.0
4.4	0.0	202.4	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
0.0	0.0	0.0	0.0	0.0	15.5