polymlp-00166 (Si-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-41979-[Diamond-C(cF8)]	-4.5504	-4.55028
icsd-31829-[Graphite(3R)]	-4.55039	-4.55027
icsd-167204-[Ge(hP8)]	-4.54598	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53917	-4.53916
icsd-24892-[N2]	-4.53916	-4.53915
icsd-245950-[Ge(cF136)]	-4.49751	-4.49753
icsd-189786-[Si(oS16)]	-4.44916	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44915	-4.44895
icsd-88820-[Si(HP)]	-4.39401	-4.39145
icsd-245956-[Ge]	-4.38791	-4.38935
icsd-173517-[Ge(HP)]	-4.37931	-4.38372
icsd-28540-[H2]	-4.26166	-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]	-4.23908	-4.23787
icsd-653381-[U]	-4.23874	-4.23883
icsd-162256-[Ga]	-4.23874	-4.23818
icsd-182732-[BN(P1)]	-4.21578	-4.21563
icsd-57192-[Cs(tP8)]	-4.2083	-4.20716
icsd-52412-[Sc]	-4.20044	-4.20031
icsd-31692-[Pu(mP16)]	-4.19976	-4.20304
icsd-27249-[CO]	-4.19957	-4.20071
icsd-42679-[Sb(mP4)]	-4.19945	-4.19948
icsd-26482-[N2(cP8)]	-4.1973	-4.19756
icsd-181082-[C(P1)]	-4.19696	-4.1971
icsd-43211-[Po(alpha)]	-4.19696	-4.19711
icsd-97742-[Sb2Te3]	-4.19693	-4.196
icsd-109027-[Sr(HP)]	-4.19692	-4.19709
icsd-616526-[As]	-4.1969	-4.19713
icsd-653045-[Se(gamma)]	-4.19689	-4.19713
icsd-162242-[Ca(III)]	-4.19688	-4.19741
icsd-43251-[S8(Fddd)]	-4.18292	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18099	-4.18045
icsd-189460-[MnP]	-4.18062	-4.18005
icsd-165132-[B28]	-4.17641	-4.17654
icsd-30606-[Se(beta)]	-4.17179	-4.17246
icsd-31170-[C(P63mc)]	-4.16695	-4.16742
icsd-52501-[Te(mP4)]	-4.1653	-4.16498
icsd-2091-[Se3S5]	-4.16437	-4.16527
icsd-193439-[Graphite(2H)]	-4.15641	-4.1567
icsd-26463-[S12]	-4.15411	-4.15516
icsd-109018-[Cs(HP)]	-4.15278	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.15035	-4.15023
icsd-280872-[Ta(tP30)]	-4.14763	-4.14777
icsd-76041-[U(beta)]	-4.14744	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13183	-4.13235
icsd-653797-[Pu(mS34)]	-4.13062	-4.13058
icsd-62747-[B(hR12)]	-4.10221	-4.10223
icsd-236858-[O8]	-4.09306	-4.09428
icsd-189436-[B(tP50)]	-4.08813	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07171	-4.07134
icsd-609832-[P(black)]	-4.0717	-4.07132
icsd-248500-[O2(mS4)]	-4.07053	-4.07029
icsd-15535-[O2(hR2)]	-4.0705	-4.07185
icsd-648333-[Pa]	-4.06118	-4.06322
icsd-43216-[Sn(tI2)]	-4.06117	-4.06322
icsd-246446-[Bi(III)]	-4.06116	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05333	-4.05367
icsd-37090-[S6]	-4.05061	-4.05188
icsd-187431-[CaHg2]	-4.0449	-4.04616
icsd-56897-[SmNiSb]	-4.04467	-4.04632
icsd-652876-[hcp-Mg]	-4.03706	-4.03902
icsd-642937-[Mn(cP20)]	-4.02552	-4.0261
icsd-109012-[Li(cI16)]	-4.02371	-4.03006
icsd-194468-[I2]	-4.02358	-4.02484
icsd-76156-[bcc-W]	-4.02348	-4.02131
icsd-168172-[I(Immm)]	-4.02329	-4.02218
icsd-639810-[In]	-4.02327	-4.02224
icsd-652633-[Sm]	-4.01971	-4.01996
icsd-161381-[K(HP)]	-4.01887	-4.02036
icsd-52916-[La]	-4.01885	-4.02042
icsd-656457-[Po(hR1)]	-4.0145	-4.01536
icsd-157920-[IrV]	-4.01071	-4.01296
icsd-108682-[Pr(hP6)]	-4.00996	-4.01603
icsd-52914-[ccp-Cu]	-4.00973	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00641	-4.00642
icsd-104296-[Hg(LT)]	-4.00132	-4.00771
icsd-105489-[FeB]	-3.98829	-3.99289
icsd-165725-[Co(tP28)]	-3.98366	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95864	-3.96221
icsd-182760-[C(C2/m)]	-3.95749	-3.95799
icsd-108326-[Cr3Si]	-3.95079	-3.95185
icsd-185973-[C3N2]	-3.94806	-3.9489
icsd-644520-[N2(epsilon)]	-3.94531	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.778	3.8659	3.8659	3.8659	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2285	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
15.0728	2.6514	2.6514	2.4759	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.191	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
163.3278	5.4662	5.4662	5.4662	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0728	2.6514	2.6514	2.4759	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7972	2.5374	2.5374	4.6282	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2846	4.8039	4.8039	2.6556	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9223	3.3111	3.3111	2.6381	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5575	6.6867	6.6867	3.8593	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
69.6	88.3	88.3	0.0	0.0	0.0
88.3	69.6	88.3	0.0	0.0	0.0
88.3	88.3	69.6	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	14.6

Elastic constants [bcc]

1	2	3	4	5	6
50.9	113.2	113.2	0.0	0.0	0.0
113.2	50.9	113.2	0.0	0.0	0.0
113.2	113.2	50.9	0.0	0.0	0.0
0.0	0.0	0.0	19.9	0.0	0.0
0.0	0.0	0.0	0.0	19.9	0.0
0.0	0.0	0.0	0.0	0.0	19.9

Elastic constants [hcp]

1	2	3	4	5	6
167.8	102.6	28.0	0.0	0.0	0.0
102.6	168.1	28.0	0.0	0.0	0.0
28.0	28.0	298.2	0.0	0.0	0.0
0.0	0.0	0.0	79.9	0.0	0.0
0.0	0.0	0.0	0.0	80.2	0.0
0.0	0.0	0.0	0.0	0.0	36.0

Elastic constants [sc]

1	2	3	4	5	6
211.2	41.9	41.9	0.0	0.0	0.0
41.9	211.2	41.9	0.0	0.0	0.0
41.9	41.9	211.2	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	11.9	0.0
0.0	0.0	0.0	0.0	0.0	11.9

Elastic constants [diamond]

1	2	3	4	5	6
160.3	53.0	53.0	0.0	0.0	0.0
53.0	160.3	53.0	0.0	0.0	0.0
53.0	53.0	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
298.2	28.0	28.0	0.0	0.0	0.0
28.0	167.8	102.6	0.0	0.0	0.0
28.0	102.6	168.1	0.0	0.0	0.0
0.0	0.0	0.0	36.0	0.0	0.0
0.0	0.0	0.0	0.0	80.1	0.0
0.0	0.0	0.0	0.0	0.0	80.3

Elastic constants [In]

1	2	3	4	5	6
205.7	37.2	64.2	0.0	0.0	0.0
37.2	205.7	64.2	0.0	0.0	0.0
64.2	64.2	63.8	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 [Sn]

1	2	3	4	5	6
230.6	22.4	71.1	0.0	0.0	0.0
22.4	230.6	71.1	0.0	0.0	0.0
71.1	71.1	159.2	0.0	0.0	0.0
0.0	0.0	0.0	67.4	0.0	0.0
0.0	0.0	0.0	0.0	67.4	0.0
0.0	0.0	0.0	0.0	0.0	78.3

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
147.4	52.2	77.8	0.0	0.0	0.0
52.2	147.4	77.8	0.0	0.0	0.0
77.8	77.8	159.1	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	52.1

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
216.0	14.3	26.9	0.0	0.0	0.0
14.3	216.0	26.9	0.0	0.0	0.0
26.9	26.9	199.4	0.0	0.0	0.0
0.0	0.0	0.0	67.8	0.0	0.0
0.0	0.0	0.0	0.0	67.8	0.0
0.0	0.0	0.0	0.0	0.0	34.1