polymlp-00165 (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)]	-2.96784	-2.96872
icsd-31829-[Graphite(3R)]	-2.9653	-2.96527
icsd-31170-[C(P63mc)]	-2.96459	-2.96446
icsd-108682-[Pr(hP6)]	-2.95648	-2.95664
icsd-609832-[P(black)]	-2.95027	-2.95009
icsd-31692-[Pu(mP16)]	-2.94733	-2.95566
icsd-236858-[O8]	-2.93709	-2.94074
icsd-37090-[S6]	-2.93339	-2.93493
icsd-189460-[MnP]	-2.88523	-2.88571
icsd-105489-[FeB]	-2.87439	-2.87149
icsd-52501-[Te(mP4)]	-2.87249	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86286	-2.86309
icsd-42679-[Sb(mP4)]	-2.86128	-2.86172
icsd-653719-[Bi]	-2.86059	-2.86022
icsd-656457-[Po(hR1)]	-2.85779	-2.85727
icsd-104296-[Hg(LT)]	-2.85779	-2.85736
icsd-653045-[Se(gamma)]	-2.85778	-2.85725
icsd-616526-[As]	-2.85777	-2.85724
icsd-181082-[C(P1)]	-2.85775	-2.85729
icsd-109027-[Sr(HP)]	-2.85775	-2.8573
icsd-52916-[La]	-2.85775	-2.85905
icsd-43211-[Po(alpha)]	-2.85775	-2.85729
icsd-97742-[Sb2Te3]	-2.85773	-2.85706
icsd-162256-[Ga]	-2.85768	-2.85718
icsd-161381-[K(HP)]	-2.85761	-2.85894
icsd-162242-[Ca(III)]	-2.85756	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85739	-2.85674
icsd-652876-[hcp-Mg]	-2.8566	-2.85637
icsd-182760-[C(C2/m)]	-2.83136	-2.83547
icsd-28540-[H2]	-2.82565	-2.82544
icsd-43251-[S8(Fddd)]	-2.82197	-2.82128
icsd-2091-[Se3S5]	-2.81748	-2.82288
icsd-182732-[BN(P1)]	-2.8159	-2.81571
icsd-26463-[S12]	-2.8088	-2.80858
icsd-76041-[U(beta)]	-2.80767	-2.80763
icsd-30606-[Se(beta)]	-2.79264	-2.79669
icsd-280872-[Ta(tP30)]	-2.78765	-2.78682
icsd-173517-[Ge(HP)]	-2.77878	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75973	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75718	-2.75883
icsd-653797-[Pu(mS34)]	-2.75366	-2.75476
icsd-245956-[Ge]	-2.75112	-2.75231
icsd-56503-[GaSb]	-2.74057	-2.73919
icsd-236662-[Sn]	-2.74054	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73956	-2.74007
icsd-652633-[Sm]	-2.73484	-2.73555
icsd-88820-[Si(HP)]	-2.72142	-2.72296
icsd-52412-[Sc]	-2.71122	-2.71145
icsd-248474-[Pu(oF8)]	-2.70479	-2.70431
icsd-109018-[Cs(HP)]	-2.70471	-2.70562
icsd-165132-[B28]	-2.70448	-2.70599
icsd-88815-[Graphite(oS16)]	-2.70086	-2.70428
icsd-15535-[O2(hR2)]	-2.69858	-2.69906
icsd-24892-[N2]	-2.69787	-2.69891
icsd-62747-[B(hR12)]	-2.69276	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69186	-2.6904
icsd-167204-[Ge(hP8)]	-2.68704	-2.68566
icsd-644520-[N2(epsilon)]	-2.66719	-2.66635
icsd-109012-[Li(cI16)]	-2.65801	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.6567	-2.65545
icsd-245950-[Ge(cF136)]	-2.61902	-2.61823
icsd-642937-[Mn(cP20)]	-2.61816	-2.61851
icsd-189786-[Si(oS16)]	-2.61746	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61045	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60955	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60053	-2.60098
icsd-653381-[U]	-2.58413	-2.5851
icsd-185973-[C3N2]	-2.5657	-2.56587
icsd-193439-[Graphite(2H)]	-2.5457	-2.54491
icsd-246446-[Bi(III)]	-2.53173	-2.52846
icsd-639810-[In]	-2.53173	-2.52847
icsd-76156-[bcc-W]	-2.53173	-2.52847
icsd-648333-[Pa]	-2.53171	-2.52846
icsd-43216-[Sn(tI2)]	-2.53169	-2.52846
icsd-157920-[IrV]	-2.52895	-2.52997
icsd-189436-[B(tP50)]	-2.52649	-2.52701
icsd-56897-[SmNiSb]	-2.52413	-2.52542
icsd-187431-[CaHg2]	-2.52398	-2.52608
icsd-57192-[Cs(tP8)]	-2.52086	-2.52035
icsd-165725-[Co(tP28)]	-2.49995	-2.50132
icsd-168172-[I(Immm)]	-2.42677	-2.42686
icsd-52914-[ccp-Cu]	-2.42656	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42532	-2.42398
icsd-108326-[Cr3Si]	-2.38054	-2.38453
icsd-26482-[N2(cP8)]	-2.13276	-2.13312
icsd-194468-[I2]	-2.12833	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4022	2.7325	2.7325	2.7325	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.5116	6.1226	6.1226	6.1226	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
203.6683	3.691	11.7059	4.7139	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4022	2.7325	2.7325	2.7325	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
103.9814	4.6819	3.7373	5.9513	90.0	93.097	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4022	2.7325	2.7325	2.7325	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.1051	5.4077	5.9165	2.785	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
234.2	16.5	16.5	0.0	0.0	0.0
16.5	234.2	16.5	0.0	0.0	0.0
16.5	16.5	234.2	0.0	0.0	0.0
0.0	0.0	0.0	24.1	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	24.1

Elastic constants [diamond]

1	2	3	4	5	6
43.7	40.2	40.2	0.0	0.0	0.0
40.2	43.7	40.2	0.0	0.0	0.0
40.2	40.2	43.7	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
153.6	17.9	75.3	0.0	0.0	0.0
17.9	142.0	15.7	0.0	0.0	0.0
75.3	15.7	130.3	0.0	0.0	0.0
0.0	0.0	0.0	30.9	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	22.9

Elastic constants [As]

1	2	3	4	5	6
149.7	44.7	72.8	39.9	0.0	0.0
44.7	149.7	72.8	0.0	0.0	0.0
72.8	72.8	121.5	0.0	0.0	0.0
39.9	0.0	0.0	80.5	0.0	0.0
0.0	0.0	0.0	0.0	80.9	40.1
0.0	0.0	0.0	0.0	40.1	52.2

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
75.3	54.6	31.4	0.0	5.1	0.0
54.6	123.6	27.7	0.0	15.7	0.0
31.4	27.7	130.0	0.0	0.0	0.0
0.0	0.0	0.0	32.0	0.0	24.9
5.1	15.7	0.0	0.0	43.7	0.0
0.0	0.0	0.0	24.9	0.0	67.3

Elastic constants [Se(gamma)]

1	2	3	4	5	6
149.7	44.7	72.8	39.9	0.0	0.0
44.7	149.7	72.8	0.0	0.0	0.0
72.8	72.8	121.5	0.0	0.0	0.0
39.9	0.0	0.0	80.5	0.0	0.0
0.0	0.0	0.0	0.0	80.9	40.1
0.0	0.0	0.0	0.0	40.1	52.2

Elastic constants [Bi]

1	2	3	4	5	6
226.9	53.9	49.0	0.0	0.0	0.0
53.9	180.3	26.1	0.0	0.0	0.0
49.0	26.1	179.9	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	30.7	0.0
0.0	0.0	0.0	0.0	0.0	9.1