polymlp-00020-hybrid-0004 (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)]	-2.96414	-2.96872
icsd-31170-[C(P63mc)]	-2.9638	-2.96446
icsd-31829-[Graphite(3R)]	-2.96366	-2.96527
icsd-108682-[Pr(hP6)]	-2.95625	-2.95664
icsd-31692-[Pu(mP16)]	-2.94893	-2.95566
icsd-609832-[P(black)]	-2.94872	-2.95009
icsd-236858-[O8]	-2.93823	-2.94074
icsd-37090-[S6]	-2.92689	-2.93493
icsd-189460-[MnP]	-2.88279	-2.88571
icsd-105489-[FeB]	-2.87387	-2.87149
icsd-52501-[Te(mP4)]	-2.87235	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86236	-2.86309
icsd-42679-[Sb(mP4)]	-2.85949	-2.86172
icsd-653719-[Bi]	-2.85921	-2.86022
icsd-656457-[Po(hR1)]	-2.8579	-2.85727
icsd-104296-[Hg(LT)]	-2.8579	-2.85736
icsd-181082-[C(P1)]	-2.85788	-2.85729
icsd-109027-[Sr(HP)]	-2.85788	-2.8573
icsd-653045-[Se(gamma)]	-2.85788	-2.85725
icsd-616526-[As]	-2.85788	-2.85724
icsd-43211-[Po(alpha)]	-2.85788	-2.85729
icsd-52916-[La]	-2.85785	-2.85905
icsd-97742-[Sb2Te3]	-2.85783	-2.85706
icsd-162256-[Ga]	-2.85782	-2.85718
icsd-161381-[K(HP)]	-2.85774	-2.85894
icsd-162242-[Ca(III)]	-2.85767	-2.85874
icsd-652876-[hcp-Mg]	-2.85745	-2.85637
icsd-43539-[Ga(Cmcm)]	-2.85671	-2.85674
icsd-28540-[H2]	-2.82431	-2.82544
icsd-43251-[S8(Fddd)]	-2.82157	-2.82128
icsd-182760-[C(C2/m)]	-2.81832	-2.83547
icsd-182732-[BN(P1)]	-2.81517	-2.81571
icsd-2091-[Se3S5]	-2.81014	-2.82288
icsd-76041-[U(beta)]	-2.80501	-2.80763
icsd-26463-[S12]	-2.80498	-2.80858
icsd-30606-[Se(beta)]	-2.7896	-2.79669
icsd-280872-[Ta(tP30)]	-2.78648	-2.78682
icsd-173517-[Ge(HP)]	-2.785	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75998	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75659	-2.75883
icsd-245956-[Ge]	-2.75555	-2.75231
icsd-653797-[Pu(mS34)]	-2.75437	-2.75476
icsd-56503-[GaSb]	-2.74058	-2.73919
icsd-236662-[Sn]	-2.74056	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.7394	-2.74007
icsd-652633-[Sm]	-2.73546	-2.73555
icsd-88820-[Si(HP)]	-2.72412	-2.72296
icsd-52412-[Sc]	-2.71098	-2.71145
icsd-248474-[Pu(oF8)]	-2.70403	-2.70431
icsd-109018-[Cs(HP)]	-2.70333	-2.70562
icsd-165132-[B28]	-2.70064	-2.70599
icsd-88815-[Graphite(oS16)]	-2.69997	-2.70428
icsd-15535-[O2(hR2)]	-2.69917	-2.69906
icsd-24892-[N2]	-2.69738	-2.69891
icsd-167204-[Ge(hP8)]	-2.69357	-2.68566
icsd-62747-[B(hR12)]	-2.69284	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69251	-2.6904
icsd-644520-[N2(epsilon)]	-2.66806	-2.66635
icsd-109012-[Li(cI16)]	-2.65945	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65674	-2.65545
icsd-189786-[Si(oS16)]	-2.62102	-2.61548
icsd-245950-[Ge(cF136)]	-2.61937	-2.61823
icsd-642937-[Mn(cP20)]	-2.61514	-2.61851
icsd-181908-[Si(I4/mmm)]	-2.61121	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60819	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60066	-2.60098
icsd-653381-[U]	-2.58391	-2.5851
icsd-185973-[C3N2]	-2.56758	-2.56587
icsd-193439-[Graphite(2H)]	-2.54573	-2.54491
icsd-76156-[bcc-W]	-2.53184	-2.52847
icsd-639810-[In]	-2.53184	-2.52847
icsd-43216-[Sn(tI2)]	-2.53183	-2.52846
icsd-648333-[Pa]	-2.53183	-2.52846
icsd-246446-[Bi(III)]	-2.53182	-2.52846
icsd-157920-[IrV]	-2.52851	-2.52997
icsd-189436-[B(tP50)]	-2.52676	-2.52701
icsd-56897-[SmNiSb]	-2.52367	-2.52542
icsd-187431-[CaHg2]	-2.52354	-2.52608
icsd-57192-[Cs(tP8)]	-2.51988	-2.52035
icsd-165725-[Co(tP28)]	-2.50015	-2.50132
icsd-168172-[I(Immm)]	-2.42743	-2.42686
icsd-52914-[ccp-Cu]	-2.42727	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42575	-2.42398
icsd-108326-[Cr3Si]	-2.38007	-2.38453
icsd-26482-[N2(cP8)]	-2.13291	-2.13312
icsd-194468-[I2]	-2.12836	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.413	2.733	2.733	2.733	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
228.524	6.1138	6.1138	6.1138	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
201.6698	3.6734	11.5443	4.7556	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.413	2.733	2.733	2.733	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
104.484	4.6951	3.7152	5.9923	90.0	91.598	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.413	2.733	2.733	2.733	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
87.4054	5.4399	5.787	2.7765	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
216.7	10.1	10.1	0.0	0.0	0.0
10.1	216.7	10.1	0.0	0.0	0.0
10.1	10.1	216.7	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	30.8	0.0
0.0	0.0	0.0	0.0	0.0	30.8

Elastic constants [diamond]

1	2	3	4	5	6
56.6	52.1	52.1	0.0	0.0	0.0
52.1	56.6	52.1	0.0	0.0	0.0
52.1	52.1	56.6	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
125.0	22.8	72.5	0.0	0.0	0.0
22.8	121.9	23.9	0.0	0.0	0.0
72.5	23.9	115.2	0.0	0.0	0.0
0.0	0.0	0.0	25.7	0.0	0.0
0.0	0.0	0.0	0.0	69.2	0.0
0.0	0.0	0.0	0.0	0.0	22.4

Elastic constants [As]

1	2	3	4	5	6
144.5	34.2	58.2	34.0	0.0	0.0
34.2	144.5	58.2	0.0	0.0	0.0
58.2	58.2	120.5	0.0	0.0	0.0
34.0	0.0	0.0	78.5	0.0	0.0
0.0	0.0	0.0	0.0	78.5	33.8
0.0	0.0	0.0	0.0	33.8	54.8

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
74.2	60.6	35.7	0.0	7.2	0.0
60.6	104.3	22.6	0.0	16.1	0.0
35.7	22.6	124.7	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	28.1
7.2	16.1	0.0	0.0	41.6	0.0
0.0	0.0	0.0	28.1	0.0	73.5

Elastic constants [Se(gamma)]

1	2	3	4	5	6
144.5	34.2	58.2	34.0	0.0	0.0
34.2	144.5	58.2	0.0	0.0	0.0
58.2	58.2	120.5	0.0	0.0	0.0
34.0	0.0	0.0	78.5	0.0	0.0
0.0	0.0	0.0	0.0	78.5	33.8
0.0	0.0	0.0	0.0	33.8	54.8

Elastic constants [Bi]

1	2	3	4	5	6
209.9	23.3	23.2	0.0	0.0	0.0
23.3	184.1	0.0	0.0	0.0	0.0
23.2	0.0	188.2	0.0	0.0	0.0
0.0	0.0	0.0	25.1	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	11.0