polymlp-00166-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)]	-2.96911	-2.96872
icsd-31829-[Graphite(3R)]	-2.96498	-2.96527
icsd-31170-[C(P63mc)]	-2.96414	-2.96446
icsd-108682-[Pr(hP6)]	-2.95619	-2.95664
icsd-609832-[P(black)]	-2.95015	-2.95009
icsd-31692-[Pu(mP16)]	-2.95008	-2.95566
icsd-236858-[O8]	-2.93937	-2.94074
icsd-37090-[S6]	-2.93299	-2.93493
icsd-189460-[MnP]	-2.88551	-2.88571
icsd-105489-[FeB]	-2.87447	-2.87149
icsd-52501-[Te(mP4)]	-2.8731	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86307	-2.86309
icsd-42679-[Sb(mP4)]	-2.8611	-2.86172
icsd-653719-[Bi]	-2.8608	-2.86022
icsd-656457-[Po(hR1)]	-2.85763	-2.85727
icsd-104296-[Hg(LT)]	-2.85763	-2.85736
icsd-181082-[C(P1)]	-2.85762	-2.85729
icsd-109027-[Sr(HP)]	-2.85761	-2.8573
icsd-616526-[As]	-2.85761	-2.85724
icsd-653045-[Se(gamma)]	-2.85761	-2.85725
icsd-43211-[Po(alpha)]	-2.85761	-2.85729
icsd-52916-[La]	-2.85759	-2.85905
icsd-97742-[Sb2Te3]	-2.85757	-2.85706
icsd-162256-[Ga]	-2.85751	-2.85718
icsd-161381-[K(HP)]	-2.85746	-2.85894
icsd-162242-[Ca(III)]	-2.85743	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85704	-2.85674
icsd-652876-[hcp-Mg]	-2.85622	-2.85637
icsd-182760-[C(C2/m)]	-2.83257	-2.83547
icsd-28540-[H2]	-2.82472	-2.82544
icsd-43251-[S8(Fddd)]	-2.82195	-2.82128
icsd-2091-[Se3S5]	-2.81976	-2.82288
icsd-182732-[BN(P1)]	-2.81598	-2.81571
icsd-26463-[S12]	-2.80805	-2.80858
icsd-76041-[U(beta)]	-2.80768	-2.80763
icsd-30606-[Se(beta)]	-2.79466	-2.79669
icsd-280872-[Ta(tP30)]	-2.78738	-2.78682
icsd-173517-[Ge(HP)]	-2.77719	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75961	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75705	-2.75883
icsd-653797-[Pu(mS34)]	-2.75395	-2.75476
icsd-245956-[Ge]	-2.75128	-2.75231
icsd-56503-[GaSb]	-2.74012	-2.73919
icsd-236662-[Sn]	-2.7401	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73945	-2.74007
icsd-652633-[Sm]	-2.73487	-2.73555
icsd-88820-[Si(HP)]	-2.72184	-2.72296
icsd-52412-[Sc]	-2.71117	-2.71145
icsd-165132-[B28]	-2.70528	-2.70599
icsd-109018-[Cs(HP)]	-2.70466	-2.70562
icsd-248474-[Pu(oF8)]	-2.70461	-2.70431
icsd-88815-[Graphite(oS16)]	-2.70092	-2.70428
icsd-15535-[O2(hR2)]	-2.69872	-2.69906
icsd-24892-[N2]	-2.69821	-2.69891
icsd-62747-[B(hR12)]	-2.69285	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69215	-2.6904
icsd-167204-[Ge(hP8)]	-2.68585	-2.68566
icsd-644520-[N2(epsilon)]	-2.66683	-2.66635
icsd-109012-[Li(cI16)]	-2.65868	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65643	-2.65545
icsd-245950-[Ge(cF136)]	-2.61891	-2.61823
icsd-642937-[Mn(cP20)]	-2.61844	-2.61851
icsd-189786-[Si(oS16)]	-2.61652	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61063	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60997	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60057	-2.60098
icsd-653381-[U]	-2.58429	-2.5851
icsd-185973-[C3N2]	-2.56624	-2.56587
icsd-193439-[Graphite(2H)]	-2.54585	-2.54491
icsd-76156-[bcc-W]	-2.53173	-2.52847
icsd-639810-[In]	-2.53173	-2.52847
icsd-648333-[Pa]	-2.53172	-2.52846
icsd-43216-[Sn(tI2)]	-2.53172	-2.52846
icsd-246446-[Bi(III)]	-2.53172	-2.52846
icsd-157920-[IrV]	-2.52894	-2.52997
icsd-189436-[B(tP50)]	-2.52667	-2.52701
icsd-56897-[SmNiSb]	-2.5239	-2.52542
icsd-187431-[CaHg2]	-2.52387	-2.52608
icsd-57192-[Cs(tP8)]	-2.521	-2.52035
icsd-165725-[Co(tP28)]	-2.4995	-2.50132
icsd-168172-[I(Immm)]	-2.42702	-2.42686
icsd-52914-[ccp-Cu]	-2.42685	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42477	-2.42398
icsd-108326-[Cr3Si]	-2.38027	-2.38453
icsd-26482-[N2(cP8)]	-2.13274	-2.13312
icsd-194468-[I2]	-2.12845	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4159	2.7331	2.7331	2.7331	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.1421	6.1193	6.1193	6.1193	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
203.4287	3.6776	11.646	4.7497	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4159	2.7331	2.7331	2.7331	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
105.6989	4.7803	3.7452	5.9041	90.0	90.4602	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4159	2.7331	2.7331	2.7331	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.4902	5.3791	5.9804	2.7819	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
211.7	29.5	29.5	0.0	0.0	0.0
29.5	211.7	29.5	0.0	0.0	0.0
29.5	29.5	211.7	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 [diamond]

1	2	3	4	5	6
42.2	50.7	50.7	0.0	0.0	0.0
50.7	42.2	50.7	0.0	0.0	0.0
50.7	50.7	42.2	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
116.8	9.6	70.1	0.0	0.0	0.0
9.6	129.8	18.5	0.0	0.0	0.0
70.1	18.5	130.4	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	82.4	0.0
0.0	0.0	0.0	0.0	0.0	20.4

Elastic constants [As]

1	2	3	4	5	6
147.0	51.0	72.6	30.4	0.0	0.0
51.0	147.0	72.6	0.0	0.0	0.0
72.6	72.6	125.5	0.0	0.0	0.0
30.4	0.0	0.0	69.1	0.0	0.0
0.0	0.0	0.0	0.0	69.3	30.6
0.0	0.0	0.0	0.0	30.6	47.8

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
75.9	53.0	27.0	0.0	3.5	0.0
53.0	123.8	17.0	0.0	13.0	0.0
27.0	17.0	144.9	0.0	0.0	0.0
0.0	0.0	0.0	25.4	0.0	20.3
3.5	13.0	0.0	0.0	39.7	0.0
0.0	0.0	0.0	20.3	0.0	66.4

Elastic constants [Se(gamma)]

1	2	3	4	5	6
147.0	51.0	72.6	30.4	0.0	0.0
51.0	147.0	72.6	0.0	0.0	0.0
72.6	72.6	125.5	0.0	0.0	0.0
30.4	0.0	0.0	69.1	0.0	0.0
0.0	0.0	0.0	0.0	69.3	30.6
0.0	0.0	0.0	0.0	30.6	47.8

Elastic constants [Bi]

1	2	3	4	5	6
203.1	49.8	54.2	0.0	0.0	0.0
49.8	165.7	28.5	0.0	0.0	0.0
54.2	28.5	174.6	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	0.0
0.0	0.0	0.0	0.0	36.0	0.0
0.0	0.0	0.0	0.0	0.0	11.4