polymlp-00165 (P-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-609832-[P(black)]	-3.48273	-3.48297
icsd-105489-[FeB]	-3.48158	-3.4853
icsd-248500-[O2(mS4)]	-3.47421	-3.47297
icsd-24892-[N2]	-3.47321	-3.47222
icsd-652876-3-[hcp-Mg]	-3.47304	-3.47271
icsd-15535-[O2(hR2)]	-3.47228	-3.47234
icsd-108682-[Pr(hP6)]	-3.47197	-3.47595
icsd-652876-2-[hcp-Mg]	-3.46407	-3.46403
icsd-27249-[CO]	-3.44817	-3.44797
icsd-644520-[N2(epsilon)]	-3.42908	-3.43313
icsd-37090-[S6]	-3.42203	-3.4501
icsd-31692-[Pu(mP16)]	-3.41791	-3.42345
icsd-182732-[BN(P1)]	-3.39636	-3.39338
icsd-193439-[Graphite(2H)]	-3.3963	-3.39329
icsd-189460-[MnP]	-3.38875	-3.38961
icsd-30606-[Se(beta)]	-3.38558	-3.38946
icsd-43211-[Po(alpha)]	-3.38306	-3.37912
icsd-616526-[As]	-3.38306	-3.38082
icsd-181082-[C(P1)]	-3.38306	-3.3791
icsd-109028-[Bi(I4/mcm)]	-3.38306	-3.37911
icsd-653719-[Bi]	-3.38306	-3.37914
icsd-97742-[Sb2Te3]	-3.38305	-3.38123
icsd-26482-[N2(cP8)]	-3.38304	-3.3792
icsd-653045-[Se(gamma)]	-3.38303	-3.38087
icsd-109027-[Sr(HP)]	-3.38303	-3.37919
icsd-57192-[Cs(tP8)]	-3.38302	-3.3791
icsd-88815-[Graphite(oS16)]	-3.38301	-3.37913
icsd-104296-[Hg(LT)]	-3.38299	-3.38565
icsd-162242-[Ca(III)]	-3.38292	-3.38457
icsd-52501-[Te(mP4)]	-3.38292	-3.38457
icsd-42679-[Sb(mP4)]	-3.37226	-3.37389
icsd-42679-2-[Sb(mP4)-2]	-3.33813	-3.35204
icsd-43539-[Ga(Cmcm)]	-3.29776	-3.29705
icsd-236858-[O8]	-3.28012	-3.28528
icsd-280872-[Ta(tP30)]	-3.27851	-3.27831
icsd-28540-[H2]	-3.27778	-3.28018
icsd-43251-[S8(Fddd)]	-3.26872	-3.26659
icsd-62747-[B(hR12)]	-3.25884	-3.2592
icsd-2091-[Se3S5]	-3.25208	-3.26773
icsd-31170-[C(P63mc)]	-3.25088	-3.24882
icsd-182760-[C(C2/m)]	-3.24993	-3.25136
icsd-26463-[S12]	-3.23323	-3.26675
icsd-653797-[Pu(mS34)]	-3.21078	-3.21075
icsd-52412-[Sc]	-3.20892	-3.20796
icsd-165132-[B28]	-3.20157	-3.2062
icsd-76041-[U(beta)]	-3.20152	-3.20373
icsd-188336-[(Ca8)xCa2]	-3.19834	-3.19823
icsd-31829-[Graphite(3R)]	-3.18671	-3.18681
icsd-173517-[Ge(HP)]	-3.17855	-3.13987
icsd-182587-[Nickeline-NiAs]	-3.17578	-3.17644
icsd-52916-[La]	-3.17578	-3.17642
icsd-652633-[Sm]	-3.17244	-3.17122
icsd-189436-[B(tP50)]	-3.15949	-3.17027
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.14437	-3.14194
icsd-165725-[Co(tP28)]	-3.10957	-3.10941
icsd-652876-[hcp-Mg]	-3.08503	-3.08611
icsd-194468-[I2]	-3.08409	-3.08708
icsd-248474-[Pu(oF8)]	-3.08309	-3.0836
icsd-56503-[GaSb]	-3.08222	-3.08345
icsd-236662-[Sn]	-3.08217	-3.08345
icsd-162256-[Ga]	-3.08144	-3.08352
icsd-109018-[Cs(HP)]	-3.06615	-3.07123
icsd-88820-[Si(HP)]	-3.05922	-3.05944
icsd-653381-[U]	-3.03941	-3.0413
icsd-109035-[Ca.15Sn.85]	-3.03442	-3.03684
icsd-245956-[Ge]	-3.01093	-3.01052
icsd-185973-[C3N2]	-3.00024	-2.99883
icsd-76166-[U(beta)-CrFe]	-2.99785	-2.99612
icsd-56897-[SmNiSb]	-2.9952	-2.99518
icsd-30101-[Wurtzite-ZnS(2H)]	-2.9867	-2.98656
icsd-642937-[Mn(cP20)]	-2.97946	-2.98037
icsd-168172-[I(Immm)]	-2.97232	-2.97797
icsd-639810-[In]	-2.97064	-2.96917
icsd-167204-[Ge(hP8)]	-2.9401	-2.93905
icsd-181908-[Si(I4/mmm)]	-2.93429	-2.93344
icsd-41979-[Diamond-C(cF8)]	-2.93281	-2.93363
icsd-189786-[Si(oS16)]	-2.93182	-2.93272
icsd-245950-[Ge(cF136)]	-2.91417	-2.91354
icsd-157920-[IrV]	-2.86467	-2.86248
icsd-187431-[CaHg2]	-2.79188	-2.79045
icsd-76156-[bcc-W]	-2.791	-2.78984
icsd-656457-[Po(hR1)]	-2.79098	-2.79543
icsd-43216-[Sn(tI2)]	-2.79096	-2.78992
icsd-246446-[Bi(III)]	-2.79096	-2.78993
icsd-648333-[Pa]	-2.79095	-2.78992
icsd-161381-[K(HP)]	-2.79044	-2.79542
icsd-109012-[Li(cI16)]	-2.71859	-2.72161
icsd-52914-[ccp-Cu]	-2.62565	-2.6242
icsd-108326-[Cr3Si]	-2.60237	-2.6072

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5575	2.4417	2.4417	2.4417	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.2185	5.4761	5.4761	5.4761	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
166.2009	3.3025	11.0863	4.5395	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5575	2.4417	2.4417	2.4417	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.9075	4.2026	3.432	5.5712	90.0	100.8998	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5575	2.4417	2.4417	2.4417	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5575	2.4417	2.4417	2.4417	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
292.7	10.9	10.9	0.0	0.0	0.0
10.9	292.7	10.9	0.0	0.0	0.0
10.9	10.9	292.7	0.0	0.0	0.0
0.0	0.0	0.0	68.2	0.0	0.0
0.0	0.0	0.0	0.0	68.2	0.0
0.0	0.0	0.0	0.0	0.0	68.2

Elastic constants [diamond]

1	2	3	4	5	6
0.0	75.7	75.7	0.0	0.0	0.0
75.7	0.0	75.7	0.0	0.0	0.0
75.7	75.7	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	0.0

Elastic constants [P(black)]

1	2	3	4	5	6
218.9	26.8	84.3	0.0	0.0	0.0
26.8	179.5	38.0	0.0	0.0	0.0
84.3	38.0	169.8	0.0	0.0	0.0
0.0	0.0	0.0	47.7	0.0	0.0
0.0	0.0	0.0	0.0	116.9	0.0
0.0	0.0	0.0	0.0	0.0	40.0

Elastic constants [As]

1	2	3	4	5	6
218.4	35.6	60.4	33.8	0.0	0.0
35.6	218.4	60.4	0.0	0.0	0.0
60.4	60.4	193.7	0.0	0.0	0.0
33.8	0.0	0.0	116.6	0.0	0.0
0.0	0.0	0.0	0.0	116.2	34.1
0.0	0.0	0.0	0.0	34.1	93.5

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
116.5	69.6	43.2	0.0	10.9	0.0
69.6	202.9	30.7	0.0	23.1	0.0
43.2	30.7	202.6	0.0	0.0	0.0
0.0	0.0	0.0	72.0	0.0	35.8
10.9	23.1	0.0	0.0	78.8	0.0
0.0	0.0	0.0	35.8	0.0	106.4

Elastic constants [Se(gamma)]

1	2	3	4	5	6
218.4	35.6	60.4	33.8	0.0	0.0
35.6	218.4	60.4	0.0	0.0	0.0
60.4	60.4	193.7	0.0	0.0	0.0
33.8	0.0	0.0	116.6	0.0	0.0
0.0	0.0	0.0	0.0	116.2	34.1
0.0	0.0	0.0	0.0	34.1	93.5

Elastic constants [Bi]

1	2	3	4	5	6
292.7	10.9	10.9	0.0	0.0	0.0
10.9	292.7	10.9	0.0	0.0	0.0
10.9	10.9	292.7	0.0	0.0	0.0
0.0	0.0	0.0	68.2	0.0	0.0
0.0	0.0	0.0	0.0	68.2	0.0
0.0	0.0	0.0	0.0	0.0	68.2