polymlp-00020-hybrid-0002 (P-2024-06-10-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-609832-[P(black)]	-3.48091	-3.48297
icsd-105489-[FeB]	-3.47988	-3.4853
icsd-24892-[N2]	-3.47283	-3.47222
icsd-15535-[O2(hR2)]	-3.47278	-3.47234
icsd-652876-3-[hcp-Mg]	-3.47211	-3.47271
icsd-108682-[Pr(hP6)]	-3.47203	-3.47595
icsd-248500-[O2(mS4)]	-3.47022	-3.47297
icsd-652876-2-[hcp-Mg]	-3.46332	-3.46403
icsd-27249-[CO]	-3.44753	-3.44797
icsd-37090-[S6]	-3.43065	-3.4501
icsd-644520-[N2(epsilon)]	-3.42735	-3.43313
icsd-31692-[Pu(mP16)]	-3.41513	-3.42345
icsd-182732-[BN(P1)]	-3.39712	-3.39338
icsd-193439-[Graphite(2H)]	-3.39698	-3.39329
icsd-189460-[MnP]	-3.38477	-3.38961
icsd-43211-[Po(alpha)]	-3.38328	-3.37912
icsd-616526-[As]	-3.38328	-3.38082
icsd-181082-[C(P1)]	-3.38328	-3.3791
icsd-109028-[Bi(I4/mcm)]	-3.38328	-3.37911
icsd-653719-[Bi]	-3.38327	-3.37914
icsd-97742-[Sb2Te3]	-3.38327	-3.38123
icsd-653045-[Se(gamma)]	-3.38325	-3.38087
icsd-26482-[N2(cP8)]	-3.38325	-3.3792
icsd-109027-[Sr(HP)]	-3.38325	-3.37919
icsd-57192-[Cs(tP8)]	-3.38324	-3.3791
icsd-88815-[Graphite(oS16)]	-3.38323	-3.37913
icsd-104296-[Hg(LT)]	-3.38319	-3.38565
icsd-162242-[Ca(III)]	-3.38314	-3.38457
icsd-52501-[Te(mP4)]	-3.38314	-3.38457
icsd-30606-[Se(beta)]	-3.37679	-3.38946
icsd-42679-[Sb(mP4)]	-3.36701	-3.37389
icsd-42679-2-[Sb(mP4)-2]	-3.33986	-3.35204
icsd-43539-[Ga(Cmcm)]	-3.29887	-3.29705
icsd-236858-[O8]	-3.27878	-3.28528
icsd-28540-[H2]	-3.2774	-3.28018
icsd-280872-[Ta(tP30)]	-3.27497	-3.27831
icsd-43251-[S8(Fddd)]	-3.26659	-3.26659
icsd-2091-[Se3S5]	-3.26457	-3.26773
icsd-62747-[B(hR12)]	-3.25654	-3.2592
icsd-31170-[C(P63mc)]	-3.25006	-3.24882
icsd-182760-[C(C2/m)]	-3.2452	-3.25136
icsd-26463-[S12]	-3.23937	-3.26675
icsd-52412-[Sc]	-3.20917	-3.20796
icsd-653797-[Pu(mS34)]	-3.20682	-3.21075
icsd-188336-[(Ca8)xCa2]	-3.19736	-3.19823
icsd-76041-[U(beta)]	-3.19575	-3.20373
icsd-165132-[B28]	-3.19488	-3.2062
icsd-31829-[Graphite(3R)]	-3.18685	-3.18681
icsd-182587-[Nickeline-NiAs]	-3.17598	-3.17644
icsd-52916-[La]	-3.17598	-3.17642
icsd-652633-[Sm]	-3.17247	-3.17122
icsd-189436-[B(tP50)]	-3.16699	-3.17027
icsd-173517-[Ge(HP)]	-3.16652	-3.13987
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.14302	-3.14194
icsd-165725-[Co(tP28)]	-3.10897	-3.10941
icsd-652876-[hcp-Mg]	-3.08492	-3.08611
icsd-194468-[I2]	-3.08407	-3.08708
icsd-248474-[Pu(oF8)]	-3.08342	-3.0836
icsd-56503-[GaSb]	-3.08225	-3.08345
icsd-236662-[Sn]	-3.08219	-3.08345
icsd-162256-[Ga]	-3.07967	-3.08352
icsd-109018-[Cs(HP)]	-3.06451	-3.07123
icsd-88820-[Si(HP)]	-3.05961	-3.05944
icsd-653381-[U]	-3.03975	-3.0413
icsd-109035-[Ca.15Sn.85]	-3.035	-3.03684
icsd-245956-[Ge]	-3.01403	-3.01052
icsd-185973-[C3N2]	-3.0013	-2.99883
icsd-76166-[U(beta)-CrFe]	-2.99696	-2.99612
icsd-56897-[SmNiSb]	-2.99638	-2.99518
icsd-30101-[Wurtzite-ZnS(2H)]	-2.98544	-2.98656
icsd-642937-[Mn(cP20)]	-2.97953	-2.98037
icsd-639810-[In]	-2.97159	-2.96917
icsd-168172-[I(Immm)]	-2.96944	-2.97797
icsd-167204-[Ge(hP8)]	-2.94496	-2.93905
icsd-181908-[Si(I4/mmm)]	-2.93536	-2.93344
icsd-189786-[Si(oS16)]	-2.93478	-2.93272
icsd-41979-[Diamond-C(cF8)]	-2.93317	-2.93363
icsd-245950-[Ge(cF136)]	-2.9142	-2.91354
icsd-157920-[IrV]	-2.86458	-2.86248
icsd-76156-[bcc-W]	-2.79104	-2.78984
icsd-656457-[Po(hR1)]	-2.79101	-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]	-2.79089	-2.79045
icsd-161381-[K(HP)]	-2.79063	-2.79542
icsd-109012-[Li(cI16)]	-2.71934	-2.72161
icsd-52914-[ccp-Cu]	-2.62745	-2.6242
icsd-108326-[Cr3Si]	-2.60268	-2.6072

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5537	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
164.0022	5.4737	5.4737	5.4737	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
167.0213	3.2994	11.1329	4.5471	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5537	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
79.7883	4.233	3.425	5.5766	90.0	99.3012	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5537	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
14.5537	2.4415	2.4415	2.4415	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
282.0	13.6	13.6	0.0	0.0	0.0
13.6	282.0	13.6	0.0	0.0	0.0
13.6	13.6	282.0	0.0	0.0	0.0
0.0	0.0	0.0	78.8	0.0	0.0
0.0	0.0	0.0	0.0	78.8	0.0
0.0	0.0	0.0	0.0	0.0	78.8

Elastic constants [diamond]

1	2	3	4	5	6
2.8	53.7	53.7	0.0	0.0	0.0
53.7	2.8	53.7	0.0	0.0	0.0
53.7	53.7	2.8	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
169.1	20.3	74.0	0.0	0.0	0.0
20.3	160.6	25.2	0.0	0.0	0.0
74.0	25.2	155.4	0.0	0.0	0.0
0.0	0.0	0.0	43.6	0.0	0.0
0.0	0.0	0.0	0.0	98.3	0.0
0.0	0.0	0.0	0.0	0.0	32.1

Elastic constants [As]

1	2	3	4	5	6
228.7	31.1	48.7	24.9	0.0	0.0
31.1	228.4	48.8	0.0	0.0	0.0
48.7	48.8	210.3	0.0	0.0	0.0
24.9	0.0	0.0	114.4	0.0	0.0
0.0	0.0	0.0	0.0	114.4	25.5
0.0	0.0	0.0	0.0	25.5	96.4

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
97.7	63.2	47.7	0.0	4.5	0.0
63.2	182.6	37.2	0.0	24.9	0.0
47.7	37.2	179.9	0.0	0.0	0.0
0.0	0.0	0.0	63.0	0.0	36.2
4.5	24.9	0.0	0.0	77.8	0.0
0.0	0.0	0.0	36.2	0.0	95.1

Elastic constants [Se(gamma)]

1	2	3	4	5	6
228.7	31.1	48.7	24.9	0.0	0.0
31.1	228.4	48.8	0.0	0.0	0.0
48.7	48.8	210.3	0.0	0.0	0.0
24.9	0.0	0.0	114.4	0.0	0.0
0.0	0.0	0.0	0.0	114.4	25.5
0.0	0.0	0.0	0.0	25.5	96.4

Elastic constants [Bi]

1	2	3	4	5	6
282.0	13.6	13.6	0.0	0.0	0.0
13.6	282.0	13.6	0.0	0.0	0.0
13.6	13.6	282.0	0.0	0.0	0.0
0.0	0.0	0.0	78.8	0.0	0.0
0.0	0.0	0.0	0.0	78.8	0.0
0.0	0.0	0.0	0.0	0.0	78.8