polymlp-00165-hybrid-0003 (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-248500-[O2(mS4)]	-2.96859	-2.96872
icsd-31829-[Graphite(3R)]	-2.96516	-2.96527
icsd-31170-[C(P63mc)]	-2.96436	-2.96446
icsd-108682-[Pr(hP6)]	-2.95645	-2.95664
icsd-609832-[P(black)]	-2.95029	-2.95009
icsd-31692-[Pu(mP16)]	-2.94851	-2.95566
icsd-236858-[O8]	-2.93789	-2.94074
icsd-37090-[S6]	-2.93402	-2.93493
icsd-189460-[MnP]	-2.88518	-2.88571
icsd-105489-[FeB]	-2.87439	-2.87149
icsd-52501-[Te(mP4)]	-2.87258	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86289	-2.86309
icsd-42679-[Sb(mP4)]	-2.86143	-2.86172
icsd-653719-[Bi]	-2.86029	-2.86022
icsd-656457-[Po(hR1)]	-2.85771	-2.85727
icsd-104296-[Hg(LT)]	-2.85771	-2.85736
icsd-616526-[As]	-2.8577	-2.85724
icsd-653045-[Se(gamma)]	-2.8577	-2.85725
icsd-181082-[C(P1)]	-2.85768	-2.85729
icsd-109027-[Sr(HP)]	-2.85768	-2.8573
icsd-43211-[Po(alpha)]	-2.85767	-2.85729
icsd-52916-[La]	-2.85767	-2.85905
icsd-97742-[Sb2Te3]	-2.85766	-2.85706
icsd-162256-[Ga]	-2.8576	-2.85718
icsd-161381-[K(HP)]	-2.85753	-2.85894
icsd-162242-[Ca(III)]	-2.85749	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85739	-2.85674
icsd-652876-[hcp-Mg]	-2.8567	-2.85637
icsd-182760-[C(C2/m)]	-2.83156	-2.83547
icsd-28540-[H2]	-2.82499	-2.82544
icsd-43251-[S8(Fddd)]	-2.82198	-2.82128
icsd-2091-[Se3S5]	-2.81826	-2.82288
icsd-182732-[BN(P1)]	-2.81602	-2.81571
icsd-26463-[S12]	-2.80819	-2.80858
icsd-76041-[U(beta)]	-2.80751	-2.80763
icsd-30606-[Se(beta)]	-2.79342	-2.79669
icsd-280872-[Ta(tP30)]	-2.7875	-2.78682
icsd-173517-[Ge(HP)]	-2.77817	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75954	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75707	-2.75883
icsd-653797-[Pu(mS34)]	-2.75379	-2.75476
icsd-245956-[Ge]	-2.75134	-2.75231
icsd-56503-[GaSb]	-2.74049	-2.73919
icsd-236662-[Sn]	-2.74046	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73958	-2.74007
icsd-652633-[Sm]	-2.73484	-2.73555
icsd-88820-[Si(HP)]	-2.72162	-2.72296
icsd-52412-[Sc]	-2.71111	-2.71145
icsd-109018-[Cs(HP)]	-2.70472	-2.70562
icsd-248474-[Pu(oF8)]	-2.70466	-2.70431
icsd-165132-[B28]	-2.70439	-2.70599
icsd-88815-[Graphite(oS16)]	-2.70062	-2.70428
icsd-15535-[O2(hR2)]	-2.69889	-2.69906
icsd-24892-[N2]	-2.6983	-2.69891
icsd-62747-[B(hR12)]	-2.69288	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.6912	-2.6904
icsd-167204-[Ge(hP8)]	-2.68662	-2.68566
icsd-644520-[N2(epsilon)]	-2.66721	-2.66635
icsd-109012-[Li(cI16)]	-2.65844	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65673	-2.65545
icsd-245950-[Ge(cF136)]	-2.61902	-2.61823
icsd-642937-[Mn(cP20)]	-2.61839	-2.61851
icsd-189786-[Si(oS16)]	-2.61741	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61048	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60953	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60052	-2.60098
icsd-653381-[U]	-2.58441	-2.5851
icsd-185973-[C3N2]	-2.56606	-2.56587
icsd-193439-[Graphite(2H)]	-2.54572	-2.54491
icsd-639810-[In]	-2.53177	-2.52847
icsd-76156-[bcc-W]	-2.53177	-2.52847
icsd-246446-[Bi(III)]	-2.53177	-2.52846
icsd-648333-[Pa]	-2.53176	-2.52846
icsd-43216-[Sn(tI2)]	-2.53175	-2.52846
icsd-157920-[IrV]	-2.529	-2.52997
icsd-189436-[B(tP50)]	-2.52633	-2.52701
icsd-56897-[SmNiSb]	-2.52404	-2.52542
icsd-187431-[CaHg2]	-2.52392	-2.52608
icsd-57192-[Cs(tP8)]	-2.52081	-2.52035
icsd-165725-[Co(tP28)]	-2.49963	-2.50132
icsd-168172-[I(Immm)]	-2.42671	-2.42686
icsd-52914-[ccp-Cu]	-2.4265	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42534	-2.42398
icsd-108326-[Cr3Si]	-2.38024	-2.38453
icsd-26482-[N2(cP8)]	-2.13272	-2.13312
icsd-194468-[I2]	-2.12865	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4056	2.7326	2.7326	2.7326	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.3291	6.121	6.121	6.121	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
203.7986	3.6841	11.698	4.7289	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4056	2.7326	2.7326	2.7326	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
103.2808	4.6829	3.7466	5.8956	90.0	93.1604	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4056	2.7326	2.7326	2.7326	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.5368	5.3934	5.9645	2.7834	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
227.0	22.6	22.6	0.0	0.0	0.0
22.6	227.0	22.6	0.0	0.0	0.0
22.6	22.6	227.0	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	22.1

Elastic constants [diamond]

1	2	3	4	5	6
45.8	45.8	45.8	0.0	0.0	0.0
45.8	45.8	45.8	0.0	0.0	0.0
45.8	45.8	45.8	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
152.5	18.9	80.8	0.0	0.0	0.0
18.9	142.5	20.7	0.0	0.0	0.0
80.8	20.7	136.0	0.0	0.0	0.0
0.0	0.0	0.0	29.6	0.0	0.0
0.0	0.0	0.0	0.0	83.8	0.0
0.0	0.0	0.0	0.0	0.0	21.5

Elastic constants [As]

1	2	3	4	5	6
146.7	49.3	76.0	37.9	0.0	0.0
49.3	146.7	76.0	0.0	0.0	0.0
76.0	76.0	120.0	0.0	0.0	0.0
37.9	0.0	0.0	75.3	0.0	0.0
0.0	0.0	0.0	0.0	75.7	38.0
0.0	0.0	0.0	0.0	38.0	48.7

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
75.1	55.3	33.3	0.0	2.9	0.0
55.3	127.6	25.5	0.0	15.0	0.0
33.3	25.5	137.7	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	24.8
2.9	15.0	0.0	0.0	43.3	0.0
0.0	0.0	0.0	24.8	0.0	69.9

Elastic constants [Se(gamma)]

1	2	3	4	5	6
146.7	49.3	76.0	37.9	0.0	0.0
49.3	146.7	76.0	0.0	0.0	0.0
76.0	76.0	120.0	0.0	0.0	0.0
37.9	0.0	0.0	75.3	0.0	0.0
0.0	0.0	0.0	0.0	75.7	38.0
0.0	0.0	0.0	0.0	38.0	48.7

Elastic constants [Bi]

1	2	3	4	5	6
222.1	57.6	50.2	0.0	0.0	0.0
57.6	171.6	33.0	0.0	0.0	0.0
50.2	33.0	185.1	0.0	0.0	0.0
0.0	0.0	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	30.4	0.0
0.0	0.0	0.0	0.0	0.0	6.6