polymlp-00020 (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)]	-3.48087	-3.48297
icsd-105489-[FeB]	-3.47945	-3.4853
icsd-248500-[O2(mS4)]	-3.47354	-3.47297
icsd-24892-[N2]	-3.47302	-3.47222
icsd-15535-[O2(hR2)]	-3.47296	-3.47234
icsd-108682-[Pr(hP6)]	-3.47243	-3.47595
icsd-652876-3-[hcp-Mg]	-3.47237	-3.47271
icsd-652876-2-[hcp-Mg]	-3.46365	-3.46403
icsd-27249-[CO]	-3.44753	-3.44797
icsd-37090-[S6]	-3.42835	-3.4501
icsd-644520-[N2(epsilon)]	-3.42627	-3.43313
icsd-31692-[Pu(mP16)]	-3.41355	-3.42345
icsd-182732-[BN(P1)]	-3.39736	-3.39338
icsd-193439-[Graphite(2H)]	-3.39718	-3.39329
icsd-189460-[MnP]	-3.38463	-3.38961
icsd-43211-[Po(alpha)]	-3.38324	-3.37912
icsd-616526-[As]	-3.38324	-3.38082
icsd-181082-[C(P1)]	-3.38324	-3.3791
icsd-109028-[Bi(I4/mcm)]	-3.38324	-3.37911
icsd-653719-[Bi]	-3.38324	-3.37914
icsd-97742-[Sb2Te3]	-3.38324	-3.38123
icsd-653045-[Se(gamma)]	-3.38322	-3.38087
icsd-26482-[N2(cP8)]	-3.38322	-3.3792
icsd-109027-[Sr(HP)]	-3.38322	-3.37919
icsd-57192-[Cs(tP8)]	-3.38321	-3.3791
icsd-88815-[Graphite(oS16)]	-3.38319	-3.37913
icsd-104296-[Hg(LT)]	-3.38317	-3.38565
icsd-162242-[Ca(III)]	-3.3831	-3.38457
icsd-52501-[Te(mP4)]	-3.3831	-3.38457
icsd-30606-[Se(beta)]	-3.37553	-3.38946
icsd-42679-[Sb(mP4)]	-3.36648	-3.37389
icsd-42679-2-[Sb(mP4)-2]	-3.33868	-3.35204
icsd-43539-[Ga(Cmcm)]	-3.29983	-3.29705
icsd-236858-[O8]	-3.27884	-3.28528
icsd-28540-[H2]	-3.27783	-3.28018
icsd-280872-[Ta(tP30)]	-3.27534	-3.27831
icsd-43251-[S8(Fddd)]	-3.26651	-3.26659
icsd-2091-[Se3S5]	-3.26143	-3.26773
icsd-62747-[B(hR12)]	-3.25602	-3.2592
icsd-31170-[C(P63mc)]	-3.2491	-3.24882
icsd-182760-[C(C2/m)]	-3.24447	-3.25136
icsd-26463-[S12]	-3.23926	-3.26675
icsd-52412-[Sc]	-3.20855	-3.20796
icsd-653797-[Pu(mS34)]	-3.20703	-3.21075
icsd-188336-[(Ca8)xCa2]	-3.19721	-3.19823
icsd-76041-[U(beta)]	-3.19347	-3.20373
icsd-165132-[B28]	-3.19337	-3.2062
icsd-31829-[Graphite(3R)]	-3.18724	-3.18681
icsd-173517-[Ge(HP)]	-3.17672	-3.13987
icsd-182587-[Nickeline-NiAs]	-3.17618	-3.17644
icsd-52916-[La]	-3.17618	-3.17642
icsd-189436-[B(tP50)]	-3.17261	-3.17027
icsd-652633-[Sm]	-3.17245	-3.17122
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.14251	-3.14194
icsd-165725-[Co(tP28)]	-3.10857	-3.10941
icsd-652876-[hcp-Mg]	-3.08623	-3.08611
icsd-194468-[I2]	-3.08427	-3.08708
icsd-248474-[Pu(oF8)]	-3.08298	-3.0836
icsd-56503-[GaSb]	-3.08187	-3.08345
icsd-236662-[Sn]	-3.08181	-3.08345
icsd-162256-[Ga]	-3.07985	-3.08352
icsd-109018-[Cs(HP)]	-3.06321	-3.07123
icsd-88820-[Si(HP)]	-3.059	-3.05944
icsd-653381-[U]	-3.0406	-3.0413
icsd-109035-[Ca.15Sn.85]	-3.03588	-3.03684
icsd-245956-[Ge]	-3.01505	-3.01052
icsd-185973-[C3N2]	-3.00152	-2.99883
icsd-56897-[SmNiSb]	-2.99703	-2.99518
icsd-76166-[U(beta)-CrFe]	-2.99577	-2.99612
icsd-30101-[Wurtzite-ZnS(2H)]	-2.9849	-2.98656
icsd-642937-[Mn(cP20)]	-2.97952	-2.98037
icsd-639810-[In]	-2.97125	-2.96917
icsd-168172-[I(Immm)]	-2.96872	-2.97797
icsd-167204-[Ge(hP8)]	-2.94417	-2.93905
icsd-181908-[Si(I4/mmm)]	-2.93587	-2.93344
icsd-189786-[Si(oS16)]	-2.93418	-2.93272
icsd-41979-[Diamond-C(cF8)]	-2.93329	-2.93363
icsd-245950-[Ge(cF136)]	-2.91414	-2.91354
icsd-157920-[IrV]	-2.86392	-2.86248
icsd-161381-[K(HP)]	-2.79109	-2.79542
icsd-76156-[bcc-W]	-2.79104	-2.78984
icsd-656457-[Po(hR1)]	-2.79103	-2.79543
icsd-43216-[Sn(tI2)]	-2.791	-2.78992
icsd-246446-[Bi(III)]	-2.79099	-2.78993
icsd-648333-[Pa]	-2.79099	-2.78992
icsd-187431-[CaHg2]	-2.79094	-2.79045
icsd-109012-[Li(cI16)]	-2.71656	-2.72161
icsd-52914-[ccp-Cu]	-2.6288	-2.6242
icsd-108326-[Cr3Si]	-2.60276	-2.6072

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5538	2.4415	2.4415	2.4415	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.844	5.472	5.472	5.472	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
167.1945	3.3012	11.1383	4.5471	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5538	2.4415	2.4415	2.4415	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
79.7804	4.2333	3.428	5.5805	90.0	99.8871	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5538	2.4415	2.4415	2.4415	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5538	2.4415	2.4415	2.4415	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
282.2	0.0	0.0	0.0	0.0	0.0
0.0	282.2	0.0	0.0	0.0	0.0
0.0	0.0	282.2	0.0	0.0	0.0
0.0	0.0	0.0	80.0	0.0	0.0
0.0	0.0	0.0	0.0	80.0	0.0
0.0	0.0	0.0	0.0	0.0	80.0

Elastic constants [diamond]

1	2	3	4	5	6
7.8	50.4	50.4	0.0	0.0	0.0
50.4	7.8	50.4	0.0	0.0	0.0
50.4	50.4	7.8	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
166.1	24.2	71.1	0.0	0.0	0.0
24.2	164.6	26.8	0.0	0.0	0.0
71.1	26.8	151.3	0.0	0.0	0.0
0.0	0.0	0.0	43.5	0.0	0.0
0.0	0.0	0.0	0.0	95.9	0.0
0.0	0.0	0.0	0.0	0.0	30.3

Elastic constants [As]

1	2	3	4	5	6
218.4	19.7	41.4	30.2	0.0	0.0
19.7	219.0	41.3	0.0	0.0	0.0
41.4	41.3	198.5	0.1	0.0	0.0
30.2	0.0	0.1	121.4	0.0	0.0
0.0	0.0	0.0	0.0	121.5	29.8
0.0	0.0	0.0	0.0	29.8	100.5

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
101.3	66.4	46.2	0.0	6.5	0.0
66.4	183.2	39.3	0.0	23.9	0.0
46.2	39.3	176.3	0.0	0.0	0.0
0.0	0.0	0.0	61.5	0.0	35.6
6.5	23.9	0.0	0.0	75.8	0.0
0.0	0.0	0.0	35.6	0.0	95.9

Elastic constants [Se(gamma)]

1	2	3	4	5	6
218.4	19.7	41.4	30.2	0.0	0.0
19.7	219.0	41.3	0.0	0.0	0.0
41.4	41.3	198.5	0.1	0.0	0.0
30.2	0.0	0.1	121.4	0.0	0.0
0.0	0.0	0.0	0.0	121.5	29.8
0.0	0.0	0.0	0.0	29.8	100.5

Elastic constants [Bi]

1	2	3	4	5	6
282.2	0.0	0.0	0.0	0.0	0.0
0.0	282.2	0.0	0.0	0.0	0.0
0.0	0.0	282.2	0.0	0.0	0.0
0.0	0.0	0.0	80.0	0.0	0.0
0.0	0.0	0.0	0.0	80.0	0.0
0.0	0.0	0.0	0.0	0.0	80.0