polymlp-00136-hybrid-0011 (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)]	-2.96747	-2.96872
icsd-31829-[Graphite(3R)]	-2.96478	-2.96527
icsd-31170-[C(P63mc)]	-2.9644	-2.96446
icsd-108682-[Pr(hP6)]	-2.95633	-2.95664
icsd-31692-[Pu(mP16)]	-2.9514	-2.95566
icsd-609832-[P(black)]	-2.9498	-2.95009
icsd-236858-[O8]	-2.93819	-2.94074
icsd-37090-[S6]	-2.93162	-2.93493
icsd-189460-[MnP]	-2.88485	-2.88571
icsd-105489-[FeB]	-2.8746	-2.87149
icsd-52501-[Te(mP4)]	-2.87233	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86298	-2.86309
icsd-42679-[Sb(mP4)]	-2.86088	-2.86172
icsd-653719-[Bi]	-2.86045	-2.86022
icsd-656457-[Po(hR1)]	-2.85766	-2.85727
icsd-653045-[Se(gamma)]	-2.85765	-2.85725
icsd-104296-[Hg(LT)]	-2.85765	-2.85736
icsd-616526-[As]	-2.85764	-2.85724
icsd-52916-[La]	-2.85763	-2.85905
icsd-97742-[Sb2Te3]	-2.85759	-2.85706
icsd-181082-[C(P1)]	-2.85757	-2.85729
icsd-109027-[Sr(HP)]	-2.85756	-2.8573
icsd-43211-[Po(alpha)]	-2.85756	-2.85729
icsd-162256-[Ga]	-2.85751	-2.85718
icsd-161381-[K(HP)]	-2.85749	-2.85894
icsd-162242-[Ca(III)]	-2.85746	-2.85874
icsd-652876-[hcp-Mg]	-2.85708	-2.85637
icsd-43539-[Ga(Cmcm)]	-2.85693	-2.85674
icsd-182760-[C(C2/m)]	-2.82687	-2.83547
icsd-28540-[H2]	-2.82468	-2.82544
icsd-43251-[S8(Fddd)]	-2.82201	-2.82128
icsd-2091-[Se3S5]	-2.81615	-2.82288
icsd-182732-[BN(P1)]	-2.81585	-2.81571
icsd-26463-[S12]	-2.80677	-2.80858
icsd-76041-[U(beta)]	-2.80607	-2.80763
icsd-30606-[Se(beta)]	-2.79285	-2.79669
icsd-280872-[Ta(tP30)]	-2.78664	-2.78682
icsd-173517-[Ge(HP)]	-2.77897	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75976	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75707	-2.75883
icsd-653797-[Pu(mS34)]	-2.754	-2.75476
icsd-245956-[Ge]	-2.75254	-2.75231
icsd-56503-[GaSb]	-2.74044	-2.73919
icsd-236662-[Sn]	-2.74042	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73983	-2.74007
icsd-652633-[Sm]	-2.73511	-2.73555
icsd-88820-[Si(HP)]	-2.72225	-2.72296
icsd-52412-[Sc]	-2.71098	-2.71145
icsd-248474-[Pu(oF8)]	-2.70466	-2.70431
icsd-109018-[Cs(HP)]	-2.70422	-2.70562
icsd-165132-[B28]	-2.70301	-2.70599
icsd-88815-[Graphite(oS16)]	-2.70044	-2.70428
icsd-15535-[O2(hR2)]	-2.69861	-2.69906
icsd-24892-[N2]	-2.69783	-2.69891
icsd-62747-[B(hR12)]	-2.69291	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69204	-2.6904
icsd-167204-[Ge(hP8)]	-2.6882	-2.68566
icsd-644520-[N2(epsilon)]	-2.66719	-2.66635
icsd-109012-[Li(cI16)]	-2.65824	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65672	-2.65545
icsd-245950-[Ge(cF136)]	-2.61916	-2.61823
icsd-642937-[Mn(cP20)]	-2.61826	-2.61851
icsd-189786-[Si(oS16)]	-2.61704	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61059	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60842	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60118	-2.60098
icsd-653381-[U]	-2.5838	-2.5851
icsd-185973-[C3N2]	-2.56733	-2.56587
icsd-193439-[Graphite(2H)]	-2.54581	-2.54491
icsd-43216-[Sn(tI2)]	-2.5318	-2.52846
icsd-648333-[Pa]	-2.53177	-2.52846
icsd-76156-[bcc-W]	-2.53177	-2.52847
icsd-639810-[In]	-2.53177	-2.52847
icsd-246446-[Bi(III)]	-2.53174	-2.52846
icsd-157920-[IrV]	-2.52866	-2.52997
icsd-189436-[B(tP50)]	-2.52637	-2.52701
icsd-56897-[SmNiSb]	-2.52362	-2.52542
icsd-187431-[CaHg2]	-2.52335	-2.52608
icsd-57192-[Cs(tP8)]	-2.52041	-2.52035
icsd-165725-[Co(tP28)]	-2.50069	-2.50132
icsd-168172-[I(Immm)]	-2.42656	-2.42686
icsd-52914-[ccp-Cu]	-2.42632	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42522	-2.42398
icsd-108326-[Cr3Si]	-2.38032	-2.38453
icsd-26482-[N2(cP8)]	-2.13259	-2.13312
icsd-194468-[I2]	-2.12905	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3718	2.7311	2.7311	2.7311	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.2401	6.1202	6.1202	6.1202	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
203.9711	3.6836	11.713	4.7274	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3718	2.7311	2.7311	2.7311	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.709	5.2949	3.6127	5.8587	90.0	94.6036	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3718	2.7311	2.7311	2.7311	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
88.5125	5.4378	5.8591	2.7781	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
211.9	31.6	31.6	0.0	0.0	0.0
31.6	211.9	31.6	0.0	0.0	0.0
31.6	31.6	211.9	0.0	0.0	0.0
0.0	0.0	0.0	29.1	0.0	0.0
0.0	0.0	0.0	0.0	29.1	0.0
0.0	0.0	0.0	0.0	0.0	29.1

Elastic constants [diamond]

1	2	3	4	5	6
51.2	49.9	49.9	0.0	0.0	0.0
49.9	51.2	49.9	0.0	0.0	0.0
49.9	49.9	51.2	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
138.4	20.0	78.4	0.0	0.0	0.0
20.0	144.3	29.8	0.0	0.0	0.0
78.4	29.8	135.9	0.0	0.0	0.0
0.0	0.0	0.0	29.2	0.0	0.0
0.0	0.0	0.0	0.0	75.7	0.0
0.0	0.0	0.0	0.0	0.0	18.9

Elastic constants [As]

1	2	3	4	5	6
150.3	52.1	72.6	29.5	0.0	0.0
52.1	150.3	72.6	0.0	0.0	0.0
72.6	72.6	129.8	0.5	0.0	0.0
29.5	0.0	0.5	70.1	0.0	0.0
0.0	0.0	0.0	0.0	70.5	29.3
0.0	0.0	0.0	0.0	29.3	49.5

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
90.7	65.5	31.4	0.0	2.6	0.0
65.5	115.9	18.4	0.0	11.8	0.0
31.4	18.4	136.0	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	16.5
2.6	11.8	0.0	0.0	32.8	0.0
0.0	0.0	0.0	16.5	0.0	70.3

Elastic constants [Se(gamma)]

1	2	3	4	5	6
150.3	52.1	72.6	29.5	0.0	0.0
52.1	150.3	72.6	0.0	0.0	0.0
72.6	72.6	129.8	0.5	0.0	0.0
29.5	0.0	0.5	70.1	0.0	0.0
0.0	0.0	0.0	0.0	70.5	29.3
0.0	0.0	0.0	0.0	29.3	49.5

Elastic constants [Bi]

1	2	3	4	5	6
224.3	28.0	39.3	0.0	0.0	0.0
28.0	169.4	0.0	0.0	0.0	0.0
39.3	0.0	174.9	0.0	0.0	0.0
0.0	0.0	0.0	18.2	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	10.5