polymlp-00049 (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)]	-4.55026	-4.55028
icsd-31829-[Graphite(3R)]	-4.55026	-4.55027
icsd-167204-[Ge(hP8)]	-4.54477	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.539	-4.53916
icsd-24892-[N2]	-4.539	-4.53915
icsd-245950-[Ge(cF136)]	-4.49749	-4.49753
icsd-189786-[Si(oS16)]	-4.44884	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44884	-4.44895
icsd-88820-[Si(HP)]	-4.39387	-4.39145
icsd-245956-[Ge]	-4.38746	-4.38935
icsd-173517-[Ge(HP)]	-4.37352	-4.38372
icsd-28540-[H2]	-4.2616	-4.26185
icsd-248474-[Pu(oF8)]	-4.25648	-4.25655
icsd-653719-[Bi]	-4.25627	-4.25625
icsd-56503-[GaSb]	-4.25614	-4.25589
icsd-236662-[Sn]	-4.25607	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23898	-4.23787
icsd-162256-[Ga]	-4.2386	-4.23818
icsd-653381-[U]	-4.23858	-4.23883
icsd-182732-[BN(P1)]	-4.21619	-4.21563
icsd-57192-[Cs(tP8)]	-4.20806	-4.20716
icsd-52412-[Sc]	-4.20041	-4.20031
icsd-27249-[CO]	-4.1998	-4.20071
icsd-42679-[Sb(mP4)]	-4.1993	-4.19948
icsd-26482-[N2(cP8)]	-4.19724	-4.19756
icsd-181082-[C(P1)]	-4.19694	-4.1971
icsd-43211-[Po(alpha)]	-4.19694	-4.19711
icsd-97742-[Sb2Te3]	-4.19691	-4.196
icsd-109027-[Sr(HP)]	-4.19691	-4.19709
icsd-616526-[As]	-4.19688	-4.19713
icsd-653045-[Se(gamma)]	-4.19687	-4.19713
icsd-162242-[Ca(III)]	-4.19686	-4.19741
icsd-31692-[Pu(mP16)]	-4.19562	-4.20304
icsd-43251-[S8(Fddd)]	-4.18252	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18109	-4.18045
icsd-189460-[MnP]	-4.18075	-4.18005
icsd-165132-[B28]	-4.17592	-4.17654
icsd-30606-[Se(beta)]	-4.17414	-4.17246
icsd-31170-[C(P63mc)]	-4.16693	-4.16742
icsd-52501-[Te(mP4)]	-4.16554	-4.16498
icsd-2091-[Se3S5]	-4.16296	-4.16527
icsd-193439-[Graphite(2H)]	-4.15623	-4.1567
icsd-26463-[S12]	-4.15353	-4.15516
icsd-109018-[Cs(HP)]	-4.15219	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.14985	-4.15023
icsd-280872-[Ta(tP30)]	-4.14805	-4.14777
icsd-76041-[U(beta)]	-4.14787	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13127	-4.13235
icsd-653797-[Pu(mS34)]	-4.1308	-4.13058
icsd-62747-[B(hR12)]	-4.10261	-4.10223
icsd-236858-[O8]	-4.09656	-4.09428
icsd-189436-[B(tP50)]	-4.08807	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07172	-4.07134
icsd-609832-[P(black)]	-4.07171	-4.07132
icsd-15535-[O2(hR2)]	-4.07124	-4.07185
icsd-248500-[O2(mS4)]	-4.07104	-4.07029
icsd-648333-[Pa]	-4.06114	-4.06322
icsd-43216-[Sn(tI2)]	-4.06113	-4.06322
icsd-246446-[Bi(III)]	-4.06113	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05304	-4.05367
icsd-37090-[S6]	-4.05104	-4.05188
icsd-187431-[CaHg2]	-4.04496	-4.04616
icsd-56897-[SmNiSb]	-4.04484	-4.04632
icsd-652876-[hcp-Mg]	-4.03421	-4.03902
icsd-642937-[Mn(cP20)]	-4.02482	-4.0261
icsd-109012-[Li(cI16)]	-4.02361	-4.03006
icsd-194468-[I2]	-4.02359	-4.02484
icsd-76156-[bcc-W]	-4.02348	-4.02131
icsd-168172-[I(Immm)]	-4.02321	-4.02218
icsd-639810-[In]	-4.02319	-4.02224
icsd-652633-[Sm]	-4.02286	-4.01996
icsd-161381-[K(HP)]	-4.01773	-4.02036
icsd-52916-[La]	-4.01771	-4.02042
icsd-656457-[Po(hR1)]	-4.01388	-4.01536
icsd-157920-[IrV]	-4.01064	-4.01296
icsd-108682-[Pr(hP6)]	-4.01004	-4.01603
icsd-52914-[ccp-Cu]	-4.00974	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00552	-4.00642
icsd-104296-[Hg(LT)]	-4.00029	-4.00771
icsd-105489-[FeB]	-3.98887	-3.99289
icsd-165725-[Co(tP28)]	-3.98323	-3.98275
icsd-88815-[Graphite(oS16)]	-3.9578	-3.96221
icsd-182760-[C(C2/m)]	-3.9569	-3.95799
icsd-108326-[Cr3Si]	-3.95053	-3.95185
icsd-185973-[C3N2]	-3.94846	-3.9489
icsd-644520-[N2(epsilon)]	-3.94484	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7878	3.8661	3.8661	3.8661	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2086	3.0797	3.0797	3.0797	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0736	2.6517	2.6517	2.4753	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.185	2.5295	2.5295	2.5295	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.3318	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
15.0736	2.6517	2.6517	2.4753	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7683	2.5384	2.5384	4.6201	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.289	4.8046	4.8046	2.655	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9261	3.3109	3.3109	2.6387	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5489	6.6852	6.6852	3.8609	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
59.5	92.7	92.7	0.0	0.0	0.0
92.7	59.5	92.7	0.0	0.0	0.0
92.7	92.7	59.5	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 [bcc]

1	2	3	4	5	6
58.3	101.9	101.9	0.0	0.0	0.0
101.9	58.3	101.9	0.0	0.0	0.0
101.9	101.9	58.3	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

Elastic constants [hcp]

1	2	3	4	5	6
183.9	100.9	28.0	0.0	0.0	0.0
100.9	183.9	28.0	0.0	0.0	0.0
28.0	28.0	288.4	0.0	0.0	0.0
0.0	0.0	0.0	68.0	0.0	0.0
0.0	0.0	0.0	0.0	68.0	0.0
0.0	0.0	0.0	0.0	0.0	41.9

Elastic constants [sc]

1	2	3	4	5	6
211.8	47.1	47.1	0.0	0.0	0.0
47.1	211.8	47.1	0.0	0.0	0.0
47.1	47.1	211.8	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Elastic constants [diamond]

1	2	3	4	5	6
149.6	57.2	57.2	0.0	0.0	0.0
57.2	149.6	57.2	0.0	0.0	0.0
57.2	57.2	149.6	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
288.4	28.0	28.0	0.0	0.0	0.0
28.0	183.9	100.9	0.0	0.0	0.0
28.0	100.9	183.9	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	68.0	0.0
0.0	0.0	0.0	0.0	0.0	68.0

Elastic constants [In]

1	2	3	4	5	6
207.2	37.8	63.7	0.0	0.0	0.0
37.8	207.2	63.7	0.0	0.0	0.0
63.7	63.7	61.9	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	7.4

Elastic constants [Sn]

1	2	3	4	5	6
262.8	6.7	62.5	0.0	0.0	0.0
6.7	262.8	62.5	0.0	0.0	0.0
62.5	62.5	158.8	0.0	0.0	0.0
0.0	0.0	0.0	57.0	0.0	0.0
0.0	0.0	0.0	0.0	57.0	0.0
0.0	0.0	0.0	0.0	0.0	68.9

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
144.0	55.4	73.0	0.0	0.0	0.0
55.4	144.0	73.0	0.0	0.0	0.0
73.0	73.0	153.0	0.0	0.0	0.0
0.0	0.0	0.0	6.9	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	58.4

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
203.4	21.2	29.8	0.0	0.0	0.0
21.2	203.4	29.8	0.0	0.0	0.0
29.8	29.8	189.1	0.0	0.0	0.0
0.0	0.0	0.0	58.0	0.0	0.0
0.0	0.0	0.0	0.0	58.0	0.0
0.0	0.0	0.0	0.0	0.0	40.4