polymlp-00166-hybrid-0012 (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)]	-4.5504	-4.55028
icsd-31829-[Graphite(3R)]	-4.55039	-4.55027
icsd-167204-[Ge(hP8)]	-4.54603	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53914	-4.53916
icsd-24892-[N2]	-4.53914	-4.53915
icsd-245950-[Ge(cF136)]	-4.49752	-4.49753
icsd-189786-[Si(oS16)]	-4.44914	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44913	-4.44895
icsd-88820-[Si(HP)]	-4.39387	-4.39145
icsd-245956-[Ge]	-4.38793	-4.38935
icsd-173517-[Ge(HP)]	-4.37941	-4.38372
icsd-28540-[H2]	-4.26158	-4.26185
icsd-248474-[Pu(oF8)]	-4.25653	-4.25655
icsd-653719-[Bi]	-4.25637	-4.25625
icsd-56503-[GaSb]	-4.25625	-4.25589
icsd-236662-[Sn]	-4.25619	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23906	-4.23787
icsd-653381-[U]	-4.23873	-4.23883
icsd-162256-[Ga]	-4.23873	-4.23818
icsd-182732-[BN(P1)]	-4.21574	-4.21563
icsd-57192-[Cs(tP8)]	-4.20833	-4.20716
icsd-52412-[Sc]	-4.20057	-4.20031
icsd-31692-[Pu(mP16)]	-4.20028	-4.20304
icsd-27249-[CO]	-4.19957	-4.20071
icsd-42679-[Sb(mP4)]	-4.19935	-4.19948
icsd-26482-[N2(cP8)]	-4.19732	-4.19756
icsd-181082-[C(P1)]	-4.19697	-4.1971
icsd-43211-[Po(alpha)]	-4.19697	-4.19711
icsd-97742-[Sb2Te3]	-4.19694	-4.196
icsd-109027-[Sr(HP)]	-4.19693	-4.19709
icsd-616526-[As]	-4.19691	-4.19713
icsd-653045-[Se(gamma)]	-4.1969	-4.19713
icsd-162242-[Ca(III)]	-4.19689	-4.19741
icsd-43251-[S8(Fddd)]	-4.18294	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18098	-4.18045
icsd-189460-[MnP]	-4.18063	-4.18005
icsd-165132-[B28]	-4.17643	-4.17654
icsd-30606-[Se(beta)]	-4.1713	-4.17246
icsd-31170-[C(P63mc)]	-4.16693	-4.16742
icsd-52501-[Te(mP4)]	-4.16554	-4.16498
icsd-2091-[Se3S5]	-4.16426	-4.16527
icsd-193439-[Graphite(2H)]	-4.1564	-4.1567
icsd-26463-[S12]	-4.15418	-4.15516
icsd-109018-[Cs(HP)]	-4.15277	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.15032	-4.15023
icsd-280872-[Ta(tP30)]	-4.14762	-4.14777
icsd-76041-[U(beta)]	-4.14742	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13179	-4.13235
icsd-653797-[Pu(mS34)]	-4.13071	-4.13058
icsd-62747-[B(hR12)]	-4.10214	-4.10223
icsd-236858-[O8]	-4.09282	-4.09428
icsd-189436-[B(tP50)]	-4.08816	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07172	-4.07134
icsd-609832-[P(black)]	-4.0717	-4.07132
icsd-248500-[O2(mS4)]	-4.07053	-4.07029
icsd-15535-[O2(hR2)]	-4.07048	-4.07185
icsd-648333-[Pa]	-4.06119	-4.06322
icsd-43216-[Sn(tI2)]	-4.06117	-4.06322
icsd-246446-[Bi(III)]	-4.06117	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05335	-4.05367
icsd-37090-[S6]	-4.0509	-4.05188
icsd-187431-[CaHg2]	-4.04484	-4.04616
icsd-56897-[SmNiSb]	-4.04466	-4.04632
icsd-652876-[hcp-Mg]	-4.03703	-4.03902
icsd-642937-[Mn(cP20)]	-4.02553	-4.0261
icsd-109012-[Li(cI16)]	-4.02374	-4.03006
icsd-194468-[I2]	-4.02358	-4.02484
icsd-76156-[bcc-W]	-4.02351	-4.02131
icsd-168172-[I(Immm)]	-4.02322	-4.02218
icsd-639810-[In]	-4.0232	-4.02224
icsd-652633-[Sm]	-4.01967	-4.01996
icsd-161381-[K(HP)]	-4.01889	-4.02036
icsd-52916-[La]	-4.01887	-4.02042
icsd-656457-[Po(hR1)]	-4.01454	-4.01536
icsd-157920-[IrV]	-4.01073	-4.01296
icsd-108682-[Pr(hP6)]	-4.00999	-4.01603
icsd-52914-[ccp-Cu]	-4.00975	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.0066	-4.00642
icsd-104296-[Hg(LT)]	-4.00129	-4.00771
icsd-105489-[FeB]	-3.98834	-3.99289
icsd-165725-[Co(tP28)]	-3.98359	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95867	-3.96221
icsd-182760-[C(C2/m)]	-3.95773	-3.95799
icsd-108326-[Cr3Si]	-3.95081	-3.95185
icsd-185973-[C3N2]	-3.94803	-3.9489
icsd-644520-[N2(epsilon)]	-3.94532	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7706	3.8658	3.8658	3.8658	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2309	3.0804	3.0804	3.0804	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	2.4759	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1912	2.5298	2.5298	2.5298	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3335	5.4663	5.4663	5.4663	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	2.4759	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7908	2.5383	2.5383	4.6237	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2843	4.8038	4.8038	2.6557	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9197	3.3114	3.3114	2.6373	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5632	6.6869	6.6869	3.8592	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
70.8	88.4	88.4	0.0	0.0	0.0
88.4	70.8	88.4	0.0	0.0	0.0
88.4	88.4	70.8	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	14.2	0.0
0.0	0.0	0.0	0.0	0.0	14.2

Elastic constants [bcc]

1	2	3	4	5	6
51.2	113.9	113.9	0.0	0.0	0.0
113.9	51.2	113.9	0.0	0.0	0.0
113.9	113.9	51.2	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	20.9

Elastic constants [hcp]

1	2	3	4	5	6
161.5	101.2	28.8	0.0	0.0	0.0
101.2	162.0	28.8	0.0	0.0	0.0
28.8	28.8	295.8	0.0	0.0	0.0
0.0	0.0	0.0	79.2	0.0	0.0
0.0	0.0	0.0	0.0	79.3	0.0
0.0	0.0	0.0	0.0	0.0	33.6

Elastic constants [sc]

1	2	3	4	5	6
211.8	42.2	42.2	0.0	0.0	0.0
42.2	211.8	42.2	0.0	0.0	0.0
42.2	42.2	211.8	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	11.7

Elastic constants [diamond]

1	2	3	4	5	6
160.3	55.4	55.4	0.0	0.0	0.0
55.4	160.3	55.4	0.0	0.0	0.0
55.4	55.4	160.3	0.0	0.0	0.0
0.0	0.0	0.0	101.5	0.0	0.0
0.0	0.0	0.0	0.0	101.5	0.0
0.0	0.0	0.0	0.0	0.0	101.5

Elastic constants [Ga]

1	2	3	4	5	6
295.8	28.8	28.8	0.0	0.0	0.0
28.8	161.5	101.2	0.0	0.0	0.0
28.8	101.2	162.0	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	79.4	0.0
0.0	0.0	0.0	0.0	0.0	79.5

Elastic constants [In]

1	2	3	4	5	6
208.2	39.5	63.2	0.0	0.0	0.0
39.5	208.2	63.2	0.0	0.0	0.0
63.2	63.2	60.1	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
228.4	25.9	71.0	0.0	0.0	0.0
25.9	228.4	71.0	0.0	0.0	0.0
71.0	71.0	158.5	0.0	0.0	0.0
0.0	0.0	0.0	66.8	0.0	0.0
0.0	0.0	0.0	0.0	66.8	0.0
0.0	0.0	0.0	0.0	0.0	79.5

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
148.3	50.8	77.6	0.0	0.0	0.0
50.8	148.3	77.6	0.0	0.0	0.0
77.6	77.6	166.7	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	51.7

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
216.2	16.6	27.2	0.0	0.0	0.0
16.6	216.2	27.2	0.0	0.0	0.0
27.2	27.2	201.6	0.0	0.0	0.0
0.0	0.0	0.0	66.9	0.0	0.0
0.0	0.0	0.0	0.0	66.9	0.0
0.0	0.0	0.0	0.0	0.0	33.8