polymlp-00189-hybrid-0003 (Si-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-41979-[Diamond-C(cF8)]	-4.55018	-4.55028
icsd-31829-[Graphite(3R)]	-4.55018	-4.55027
icsd-167204-[Ge(hP8)]	-4.54465	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53923	-4.53916
icsd-24892-[N2]	-4.53923	-4.53915
icsd-245950-[Ge(cF136)]	-4.4976	-4.49753
icsd-189786-[Si(oS16)]	-4.44903	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44903	-4.44895
icsd-88820-[Si(HP)]	-4.39321	-4.39145
icsd-245956-[Ge]	-4.38645	-4.38935
icsd-173517-[Ge(HP)]	-4.3692	-4.38372
icsd-28540-[H2]	-4.26183	-4.26185
icsd-248474-[Pu(oF8)]	-4.25667	-4.25655
icsd-653719-[Bi]	-4.25647	-4.25625
icsd-56503-[GaSb]	-4.25637	-4.25589
icsd-236662-[Sn]	-4.2563	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23886	-4.23787
icsd-162256-[Ga]	-4.23853	-4.23818
icsd-653381-[U]	-4.23852	-4.23883
icsd-182732-[BN(P1)]	-4.21615	-4.21563
icsd-57192-[Cs(tP8)]	-4.20817	-4.20716
icsd-52412-[Sc]	-4.20049	-4.20031
icsd-27249-[CO]	-4.19953	-4.20071
icsd-42679-[Sb(mP4)]	-4.19884	-4.19948
icsd-26482-[N2(cP8)]	-4.19729	-4.19756
icsd-181082-[C(P1)]	-4.19694	-4.1971
icsd-43211-[Po(alpha)]	-4.19694	-4.19711
icsd-97742-[Sb2Te3]	-4.19692	-4.196
icsd-109027-[Sr(HP)]	-4.1969	-4.19709
icsd-616526-[As]	-4.19688	-4.19713
icsd-653045-[Se(gamma)]	-4.19688	-4.19713
icsd-162242-[Ca(III)]	-4.19686	-4.19741
icsd-31692-[Pu(mP16)]	-4.19471	-4.20304
icsd-43251-[S8(Fddd)]	-4.18221	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18092	-4.18045
icsd-189460-[MnP]	-4.18059	-4.18005
icsd-165132-[B28]	-4.17577	-4.17654
icsd-30606-[Se(beta)]	-4.17235	-4.17246
icsd-31170-[C(P63mc)]	-4.16679	-4.16742
icsd-52501-[Te(mP4)]	-4.16672	-4.16498
icsd-2091-[Se3S5]	-4.16354	-4.16527
icsd-193439-[Graphite(2H)]	-4.15603	-4.1567
icsd-26463-[S12]	-4.15412	-4.15516
icsd-109018-[Cs(HP)]	-4.15275	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.14979	-4.15023
icsd-280872-[Ta(tP30)]	-4.14764	-4.14777
icsd-76041-[U(beta)]	-4.14742	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13152	-4.13235
icsd-653797-[Pu(mS34)]	-4.13034	-4.13058
icsd-62747-[B(hR12)]	-4.10237	-4.10223
icsd-236858-[O8]	-4.09498	-4.09428
icsd-189436-[B(tP50)]	-4.08775	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07162	-4.07134
icsd-609832-[P(black)]	-4.07161	-4.07132
icsd-15535-[O2(hR2)]	-4.07054	-4.07185
icsd-248500-[O2(mS4)]	-4.0705	-4.07029
icsd-648333-[Pa]	-4.06112	-4.06322
icsd-43216-[Sn(tI2)]	-4.06111	-4.06322
icsd-246446-[Bi(III)]	-4.0611	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05315	-4.05367
icsd-187431-[CaHg2]	-4.04528	-4.04616
icsd-37090-[S6]	-4.04515	-4.05188
icsd-56897-[SmNiSb]	-4.04504	-4.04632
icsd-652876-[hcp-Mg]	-4.03572	-4.03902
icsd-642937-[Mn(cP20)]	-4.02505	-4.0261
icsd-194468-[I2]	-4.02359	-4.02484
icsd-109012-[Li(cI16)]	-4.02329	-4.03006
icsd-168172-[I(Immm)]	-4.02323	-4.02218
icsd-76156-[bcc-W]	-4.02322	-4.02131
icsd-639810-[In]	-4.0232	-4.02224
icsd-652633-[Sm]	-4.02114	-4.01996
icsd-161381-[K(HP)]	-4.01852	-4.02036
icsd-52916-[La]	-4.01849	-4.02042
icsd-656457-[Po(hR1)]	-4.01485	-4.01536
icsd-157920-[IrV]	-4.01087	-4.01296
icsd-108682-[Pr(hP6)]	-4.01013	-4.01603
icsd-52914-[ccp-Cu]	-4.00982	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00534	-4.00642
icsd-104296-[Hg(LT)]	-4.0015	-4.00771
icsd-105489-[FeB]	-3.98889	-3.99289
icsd-165725-[Co(tP28)]	-3.98251	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95617	-3.96221
icsd-182760-[C(C2/m)]	-3.95535	-3.95799
icsd-108326-[Cr3Si]	-3.95084	-3.95185
icsd-185973-[C3N2]	-3.94756	-3.9489
icsd-644520-[N2(epsilon)]	-3.94477	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7564	3.8654	3.8654	3.8654	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2476	3.081	3.081	3.081	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0712	2.6512	2.6512	2.4758	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1982	2.5302	2.5302	2.5302	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3942	5.467	5.467	5.467	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0712	2.6512	2.6512	2.4758	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7882	2.5378	2.5378	4.6253	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2881	4.8045	4.8045	2.6551	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.912	3.3101	3.3101	2.6388	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5689	6.6868	6.6868	3.8595	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
68.2	93.0	93.0	0.0	0.0	0.0
93.0	68.2	93.0	0.0	0.0	0.0
93.0	93.0	68.2	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	13.9	0.0
0.0	0.0	0.0	0.0	0.0	13.9

Elastic constants [bcc]

1	2	3	4	5	6
52.8	107.7	107.7	0.0	0.0	0.0
107.7	52.8	107.7	0.0	0.0	0.0
107.7	107.7	52.8	0.0	0.0	0.0
0.0	0.0	0.0	17.7	0.0	0.0
0.0	0.0	0.0	0.0	17.7	0.0
0.0	0.0	0.0	0.0	0.0	17.7

Elastic constants [hcp]

1	2	3	4	5	6
166.5	96.2	25.0	0.0	0.0	0.0
96.2	167.0	25.0	0.0	0.0	0.0
25.0	25.0	281.2	0.0	0.0	0.0
0.0	0.0	0.0	72.3	0.0	0.0
0.0	0.0	0.0	0.0	72.5	0.0
0.0	0.0	0.0	0.0	0.0	38.8

Elastic constants [sc]

1	2	3	4	5	6
201.0	44.4	44.4	0.0	0.0	0.0
44.4	201.0	44.4	0.0	0.0	0.0
44.4	44.4	201.0	0.0	0.0	0.0
0.0	0.0	0.0	12.6	0.0	0.0
0.0	0.0	0.0	0.0	12.6	0.0
0.0	0.0	0.0	0.0	0.0	12.6

Elastic constants [diamond]

1	2	3	4	5	6
169.6	65.5	65.5	0.0	0.0	0.0
65.5	169.6	65.5	0.0	0.0	0.0
65.5	65.5	169.6	0.0	0.0	0.0
0.0	0.0	0.0	95.5	0.0	0.0
0.0	0.0	0.0	0.0	95.5	0.0
0.0	0.0	0.0	0.0	0.0	95.5

Elastic constants [Ga]

1	2	3	4	5	6
281.2	25.0	25.0	0.0	0.0	0.0
25.0	166.5	96.2	0.0	0.0	0.0
25.0	96.2	167.0	0.0	0.0	0.0
0.0	0.0	0.0	38.8	0.0	0.0
0.0	0.0	0.0	0.0	72.4	0.0
0.0	0.0	0.0	0.0	0.0	72.5

Elastic constants [In]

1	2	3	4	5	6
206.5	45.6	68.4	0.0	0.0	0.0
45.6	206.5	68.4	0.0	0.0	0.0
68.4	68.4	76.5	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 [Sn]

1	2	3	4	5	6
263.0	25.8	78.6	0.0	0.0	0.0
25.8	263.0	78.6	0.0	0.0	0.0
78.6	78.6	163.3	0.0	0.0	0.0
0.0	0.0	0.0	61.6	0.0	0.0
0.0	0.0	0.0	0.0	61.6	0.0
0.0	0.0	0.0	0.0	0.0	76.6

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
132.4	59.3	79.4	0.0	0.0	0.0
59.3	132.4	79.4	0.0	0.0	0.0
79.4	79.4	158.4	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	50.3

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
212.8	32.6	36.3	0.0	0.0	0.0
32.6	212.8	36.3	0.0	0.0	0.0
36.3	36.3	198.5	0.0	0.0	0.0
0.0	0.0	0.0	69.3	0.0	0.0
0.0	0.0	0.0	0.0	69.3	0.0
0.0	0.0	0.0	0.0	0.0	38.3