polymlp-00166 (As-2024-06-05)

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)]	-2.96844	-2.96872
icsd-31829-[Graphite(3R)]	-2.96516	-2.96527
icsd-31170-[C(P63mc)]	-2.96434	-2.96446
icsd-108682-[Pr(hP6)]	-2.9563	-2.95664
icsd-609832-[P(black)]	-2.95025	-2.95009
icsd-31692-[Pu(mP16)]	-2.94955	-2.95566
icsd-236858-[O8]	-2.93894	-2.94074
icsd-37090-[S6]	-2.93255	-2.93493
icsd-189460-[MnP]	-2.88551	-2.88571
icsd-105489-[FeB]	-2.87452	-2.87149
icsd-52501-[Te(mP4)]	-2.87302	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86298	-2.86309
icsd-653719-[Bi]	-2.86121	-2.86022
icsd-42679-[Sb(mP4)]	-2.86092	-2.86172
icsd-656457-[Po(hR1)]	-2.85771	-2.85727
icsd-104296-[Hg(LT)]	-2.8577	-2.85736
icsd-181082-[C(P1)]	-2.8577	-2.85729
icsd-109027-[Sr(HP)]	-2.8577	-2.8573
icsd-43211-[Po(alpha)]	-2.8577	-2.85729
icsd-616526-[As]	-2.85769	-2.85724
icsd-653045-[Se(gamma)]	-2.85768	-2.85725
icsd-52916-[La]	-2.85766	-2.85905
icsd-97742-[Sb2Te3]	-2.85764	-2.85706
icsd-162256-[Ga]	-2.8576	-2.85718
icsd-161381-[K(HP)]	-2.85754	-2.85894
icsd-162242-[Ca(III)]	-2.8575	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85697	-2.85674
icsd-652876-[hcp-Mg]	-2.85612	-2.85637
icsd-182760-[C(C2/m)]	-2.83214	-2.83547
icsd-28540-[H2]	-2.82524	-2.82544
icsd-43251-[S8(Fddd)]	-2.82204	-2.82128
icsd-2091-[Se3S5]	-2.81911	-2.82288
icsd-182732-[BN(P1)]	-2.81586	-2.81571
icsd-26463-[S12]	-2.8086	-2.80858
icsd-76041-[U(beta)]	-2.80767	-2.80763
icsd-30606-[Se(beta)]	-2.7942	-2.79669
icsd-280872-[Ta(tP30)]	-2.78751	-2.78682
icsd-173517-[Ge(HP)]	-2.77732	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75975	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75717	-2.75883
icsd-653797-[Pu(mS34)]	-2.75402	-2.75476
icsd-245956-[Ge]	-2.75069	-2.75231
icsd-56503-[GaSb]	-2.7403	-2.73919
icsd-236662-[Sn]	-2.74028	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73947	-2.74007
icsd-652633-[Sm]	-2.73488	-2.73555
icsd-88820-[Si(HP)]	-2.72164	-2.72296
icsd-52412-[Sc]	-2.71126	-2.71145
icsd-165132-[B28]	-2.70528	-2.70599
icsd-109018-[Cs(HP)]	-2.70459	-2.70562
icsd-248474-[Pu(oF8)]	-2.70457	-2.70431
icsd-88815-[Graphite(oS16)]	-2.70108	-2.70428
icsd-15535-[O2(hR2)]	-2.6986	-2.69906
icsd-24892-[N2]	-2.69792	-2.69891
icsd-62747-[B(hR12)]	-2.69269	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69208	-2.6904
icsd-167204-[Ge(hP8)]	-2.68595	-2.68566
icsd-644520-[N2(epsilon)]	-2.66689	-2.66635
icsd-109012-[Li(cI16)]	-2.65864	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65643	-2.65545
icsd-245950-[Ge(cF136)]	-2.61894	-2.61823
icsd-642937-[Mn(cP20)]	-2.61823	-2.61851
icsd-189786-[Si(oS16)]	-2.6164	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61059	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60992	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60054	-2.60098
icsd-653381-[U]	-2.58435	-2.5851
icsd-185973-[C3N2]	-2.56624	-2.56587
icsd-193439-[Graphite(2H)]	-2.54593	-2.54491
icsd-639810-[In]	-2.53169	-2.52847
icsd-76156-[bcc-W]	-2.53168	-2.52847
icsd-246446-[Bi(III)]	-2.53168	-2.52846
icsd-648333-[Pa]	-2.53167	-2.52846
icsd-43216-[Sn(tI2)]	-2.53165	-2.52846
icsd-157920-[IrV]	-2.52886	-2.52997
icsd-189436-[B(tP50)]	-2.5268	-2.52701
icsd-56897-[SmNiSb]	-2.52397	-2.52542
icsd-187431-[CaHg2]	-2.52385	-2.52608
icsd-57192-[Cs(tP8)]	-2.52111	-2.52035
icsd-165725-[Co(tP28)]	-2.49991	-2.50132
icsd-168172-[I(Immm)]	-2.427	-2.42686
icsd-52914-[ccp-Cu]	-2.42682	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42474	-2.42398
icsd-108326-[Cr3Si]	-2.38027	-2.38453
icsd-26482-[N2(cP8)]	-2.13266	-2.13312
icsd-194468-[I2]	-2.12834	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4233	2.7334	2.7334	2.7334	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.5547	6.123	6.123	6.123	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
202.1829	3.6789	11.602	4.7369	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4233	2.7334	2.7334	2.7334	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
104.6454	4.7435	3.745	5.8961	90.0	92.4721	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4233	2.7334	2.7334	2.7334	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.2298	5.3989	5.9251	2.7894	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
215.0	23.2	23.2	0.0	0.0	0.0
23.2	215.0	23.2	0.0	0.0	0.0
23.2	23.2	215.0	0.0	0.0	0.0
0.0	0.0	0.0	28.2	0.0	0.0
0.0	0.0	0.0	0.0	28.2	0.0
0.0	0.0	0.0	0.0	0.0	28.2

Elastic constants [diamond]

1	2	3	4	5	6
35.7	46.5	46.5	0.0	0.0	0.0
46.5	35.7	46.5	0.0	0.0	0.0
46.5	46.5	35.7	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
120.8	12.4	67.8	0.0	0.0	0.0
12.4	135.7	20.8	0.0	0.0	0.0
67.8	20.8	128.3	0.0	0.0	0.0
0.0	0.0	0.0	30.6	0.0	0.0
0.0	0.0	0.0	0.0	84.5	0.0
0.0	0.0	0.0	0.0	0.0	21.6

Elastic constants [As]

1	2	3	4	5	6
147.2	45.8	68.4	31.8	0.0	0.0
45.8	147.2	68.4	0.0	0.0	0.0
68.4	68.4	124.6	0.0	0.0	0.0
31.8	0.0	0.0	73.8	0.0	0.0
0.0	0.0	0.0	0.0	73.7	32.3
0.0	0.0	0.0	0.0	32.3	50.9

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
73.8	52.1	28.3	0.0	2.3	0.0
52.1	116.9	16.0	0.0	13.5	0.0
28.3	16.0	135.6	0.0	0.0	0.0
0.0	0.0	0.0	29.8	0.0	22.8
2.3	13.5	0.0	0.0	41.5	0.0
0.0	0.0	0.0	22.8	0.0	65.8

Elastic constants [Se(gamma)]

1	2	3	4	5	6
147.2	45.8	68.4	31.8	0.0	0.0
45.8	147.2	68.4	0.0	0.0	0.0
68.4	68.4	124.6	0.0	0.0	0.0
31.8	0.0	0.0	73.8	0.0	0.0
0.0	0.0	0.0	0.0	73.7	32.3
0.0	0.0	0.0	0.0	32.3	50.9

Elastic constants [Bi]

1	2	3	4	5	6
203.4	40.5	44.0	0.0	0.0	0.0
40.5	175.7	22.8	0.0	0.0	0.0
44.0	22.8	167.4	0.0	0.0	0.0
0.0	0.0	0.0	31.0	0.0	0.0
0.0	0.0	0.0	0.0	34.2	0.0
0.0	0.0	0.0	0.0	0.0	13.0