polymlp-00165-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)]	-4.55041	-4.55028
icsd-31829-[Graphite(3R)]	-4.5504	-4.55027
icsd-167204-[Ge(hP8)]	-4.54557	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53918	-4.53916
icsd-24892-[N2]	-4.53918	-4.53915
icsd-245950-[Ge(cF136)]	-4.49752	-4.49753
icsd-189786-[Si(oS16)]	-4.44919	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44918	-4.44895
icsd-88820-[Si(HP)]	-4.39476	-4.39145
icsd-245956-[Ge]	-4.3873	-4.38935
icsd-173517-[Ge(HP)]	-4.37784	-4.38372
icsd-28540-[H2]	-4.26175	-4.26185
icsd-248474-[Pu(oF8)]	-4.25657	-4.25655
icsd-653719-[Bi]	-4.25641	-4.25625
icsd-56503-[GaSb]	-4.25628	-4.25589
icsd-236662-[Sn]	-4.25621	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23897	-4.23787
icsd-162256-[Ga]	-4.23864	-4.23818
icsd-653381-[U]	-4.23864	-4.23883
icsd-182732-[BN(P1)]	-4.21579	-4.21563
icsd-57192-[Cs(tP8)]	-4.20818	-4.20716
icsd-52412-[Sc]	-4.20046	-4.20031
icsd-27249-[CO]	-4.19968	-4.20071
icsd-42679-[Sb(mP4)]	-4.19921	-4.19948
icsd-31692-[Pu(mP16)]	-4.19895	-4.20304
icsd-26482-[N2(cP8)]	-4.19728	-4.19756
icsd-181082-[C(P1)]	-4.19696	-4.1971
icsd-43211-[Po(alpha)]	-4.19695	-4.19711
icsd-97742-[Sb2Te3]	-4.19693	-4.196
icsd-109027-[Sr(HP)]	-4.19691	-4.19709
icsd-616526-[As]	-4.1969	-4.19713
icsd-653045-[Se(gamma)]	-4.19689	-4.19713
icsd-162242-[Ca(III)]	-4.19687	-4.19741
icsd-43251-[S8(Fddd)]	-4.18278	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18101	-4.18045
icsd-189460-[MnP]	-4.18069	-4.18005
icsd-165132-[B28]	-4.17627	-4.17654
icsd-30606-[Se(beta)]	-4.17176	-4.17246
icsd-31170-[C(P63mc)]	-4.16701	-4.16742
icsd-52501-[Te(mP4)]	-4.16551	-4.16498
icsd-2091-[Se3S5]	-4.16395	-4.16527
icsd-193439-[Graphite(2H)]	-4.15639	-4.1567
icsd-26463-[S12]	-4.15419	-4.15516
icsd-109018-[Cs(HP)]	-4.15261	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.15018	-4.15023
icsd-280872-[Ta(tP30)]	-4.14761	-4.14777
icsd-76041-[U(beta)]	-4.14738	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13173	-4.13235
icsd-653797-[Pu(mS34)]	-4.13074	-4.13058
icsd-62747-[B(hR12)]	-4.10235	-4.10223
icsd-236858-[O8]	-4.09232	-4.09428
icsd-189436-[B(tP50)]	-4.08807	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07171	-4.07134
icsd-609832-[P(black)]	-4.07169	-4.07132
icsd-15535-[O2(hR2)]	-4.07079	-4.07185
icsd-248500-[O2(mS4)]	-4.07079	-4.07029
icsd-648333-[Pa]	-4.06112	-4.06322
icsd-43216-[Sn(tI2)]	-4.0611	-4.06322
icsd-246446-[Bi(III)]	-4.0611	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05334	-4.05367
icsd-37090-[S6]	-4.05114	-4.05188
icsd-187431-[CaHg2]	-4.04502	-4.04616
icsd-56897-[SmNiSb]	-4.0448	-4.04632
icsd-652876-[hcp-Mg]	-4.03654	-4.03902
icsd-642937-[Mn(cP20)]	-4.02572	-4.0261
icsd-109012-[Li(cI16)]	-4.02363	-4.03006
icsd-194468-[I2]	-4.02354	-4.02484
icsd-76156-[bcc-W]	-4.02343	-4.02131
icsd-168172-[I(Immm)]	-4.02321	-4.02218
icsd-639810-[In]	-4.02319	-4.02224
icsd-652633-[Sm]	-4.02071	-4.01996
icsd-161381-[K(HP)]	-4.01867	-4.02036
icsd-52916-[La]	-4.01864	-4.02042
icsd-656457-[Po(hR1)]	-4.01462	-4.01536
icsd-157920-[IrV]	-4.01064	-4.01296
icsd-108682-[Pr(hP6)]	-4.01008	-4.01603
icsd-52914-[ccp-Cu]	-4.00978	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00657	-4.00642
icsd-104296-[Hg(LT)]	-4.00107	-4.00771
icsd-105489-[FeB]	-3.98845	-3.99289
icsd-165725-[Co(tP28)]	-3.98347	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95835	-3.96221
icsd-182760-[C(C2/m)]	-3.95756	-3.95799
icsd-108326-[Cr3Si]	-3.95085	-3.95185
icsd-185973-[C3N2]	-3.94799	-3.9489
icsd-644520-[N2(epsilon)]	-3.94519	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7587	3.8655	3.8655	3.8655	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2419	3.0808	3.0808	3.0808	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.069	2.651	2.651	2.4758	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1966	2.5301	2.5301	2.5301	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3448	5.4664	5.4664	5.4664	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.069	2.651	2.651	2.4758	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7972	2.5381	2.5381	4.6254	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2935	4.8043	4.8043	2.6555	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9188	3.3112	3.3112	2.6376	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5577	6.6867	6.6867	3.8594	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
72.4	90.6	90.6	0.0	0.0	0.0
90.6	72.4	90.6	0.0	0.0	0.0
90.6	90.6	72.4	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	14.5

Elastic constants [bcc]

1	2	3	4	5	6
56.7	106.6	106.6	0.0	0.0	0.0
106.6	56.7	106.6	0.0	0.0	0.0
106.6	106.6	56.7	0.0	0.0	0.0
0.0	0.0	0.0	20.0	0.0	0.0
0.0	0.0	0.0	0.0	20.0	0.0
0.0	0.0	0.0	0.0	0.0	20.0

Elastic constants [hcp]

1	2	3	4	5	6
162.4	101.4	30.3	0.0	0.0	0.0
101.4	163.1	30.3	0.0	0.0	0.0
30.3	30.3	294.1	0.0	0.0	0.0
0.0	0.0	0.0	73.7	0.0	0.0
0.0	0.0	0.0	0.0	74.0	0.0
0.0	0.0	0.0	0.0	0.0	34.7

Elastic constants [sc]

1	2	3	4	5	6
207.4	43.8	43.8	0.0	0.0	0.0
43.8	207.4	43.8	0.0	0.0	0.0
43.8	43.8	207.4	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
0.0	0.0	0.0	0.0	0.0	12.0

Elastic constants [diamond]

1	2	3	4	5	6
164.3	53.3	53.3	0.0	0.0	0.0
53.3	164.3	53.3	0.0	0.0	0.0
53.3	53.3	164.3	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
294.1	30.3	30.3	0.0	0.0	0.0
30.3	162.4	101.4	0.0	0.0	0.0
30.3	101.4	163.1	0.0	0.0	0.0
0.0	0.0	0.0	34.7	0.0	0.0
0.0	0.0	0.0	0.0	73.9	0.0
0.0	0.0	0.0	0.0	0.0	74.1

Elastic constants [In]

1	2	3	4	5	6
210.6	41.6	66.8	0.0	0.0	0.0
41.6	210.6	66.8	0.0	0.0	0.0
66.8	66.8	74.9	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
238.9	30.7	73.9	0.0	0.0	0.0
30.7	238.9	73.9	0.0	0.0	0.0
73.9	73.9	161.2	0.0	0.0	0.0
0.0	0.0	0.0	63.5	0.0	0.0
0.0	0.0	0.0	0.0	63.5	0.0
0.0	0.0	0.0	0.0	0.0	77.9

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
146.1	57.8	78.4	0.0	0.0	0.0
57.8	146.1	78.4	0.0	0.0	0.0
78.4	78.4	159.6	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.0	0.0	0.0	0.0	0.0	51.0

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
218.1	20.5	28.8	0.0	0.0	0.0
20.5	218.1	28.8	0.0	0.0	0.0
28.8	28.8	203.4	0.0	0.0	0.0
0.0	0.0	0.0	68.6	0.0	0.0
0.0	0.0	0.0	0.0	68.6	0.0
0.0	0.0	0.0	0.0	0.0	34.0