polymlp-00016 (K-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-652876-[hcp-Mg]	-0.86929	-0.8696
icsd-652633-[Sm]	-0.86928	-0.86981
icsd-161381-[K(HP)]	-0.86928	-0.86937
icsd-15535-[O2(hR2)]	-0.86927	-0.86961
icsd-104296-[Hg(LT)]	-0.86927	-0.86906
icsd-52916-[La]	-0.86926	-0.86921
icsd-31170-[C(P63mc)]	-0.86924	-0.86928
icsd-182587-[Nickeline-NiAs]	-0.86924	-0.86937
icsd-189460-[MnP]	-0.86922	-0.87001
icsd-52914-[ccp-Cu]	-0.8692	-0.86859
icsd-168172-[I(Immm)]	-0.8691	-0.86908
icsd-656457-[Po(hR1)]	-0.86904	-0.86892
icsd-76156-[bcc-W]	-0.869	-0.86979
icsd-236858-[O8]	-0.869	-0.86855
icsd-639810-[In]	-0.86897	-0.86905
icsd-246446-[Bi(III)]	-0.86897	-0.86919
icsd-43216-[Sn(tI2)]	-0.86892	-0.8692
icsd-189786-[Si(oS16)]	-0.86877	-0.86872
icsd-644520-[N2(epsilon)]	-0.86877	-0.8686
icsd-97742-[Sb2Te3]	-0.86874	-0.86855
icsd-52412-[Sc]	-0.86861	-0.86812
icsd-648333-[Pa]	-0.86852	-0.86902
icsd-105489-[FeB]	-0.86839	-0.8682
icsd-31692-[Pu(mP16)]	-0.86838	-0.86832
icsd-2091-[Se3S5]	-0.86832	-0.86811
icsd-108682-[Pr(hP6)]	-0.86829	-0.86805
icsd-52501-[Te(mP4)]	-0.86826	-0.86833
icsd-109012-[Li(cI16)]	-0.86821	-0.86822
icsd-653045-[Se(gamma)]	-0.86807	-0.86842
icsd-157920-[IrV]	-0.868	-0.86799
icsd-653381-[U]	-0.868	-0.86819
icsd-248500-[O2(mS4)]	-0.8679	-0.86846
icsd-194468-[I2]	-0.86776	-0.86674
icsd-57192-[Cs(tP8)]	-0.86742	-0.86766
icsd-248474-[Pu(oF8)]	-0.86215	-0.86234
icsd-30606-[Se(beta)]	-0.86192	-0.86142
icsd-56897-[SmNiSb]	-0.86027	-0.86007
icsd-187431-[CaHg2]	-0.86026	-0.86011
icsd-76166-[U(beta)-CrFe]	-0.86022	-0.86061
icsd-280872-[Ta(tP30)]	-0.86007	-0.86049
icsd-76041-[U(beta)]	-0.85999	-0.86039
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.85889	-0.85872
icsd-642937-[Mn(cP20)]	-0.85788	-0.85758
icsd-108326-[Cr3Si]	-0.85713	-0.85741
icsd-653797-[Pu(mS34)]	-0.85471	-0.85459
icsd-27249-[CO]	-0.84999	-0.85065
icsd-26482-[N2(cP8)]	-0.84997	-0.85071
icsd-165725-[Co(tP28)]	-0.84145	-0.84171
icsd-24892-[N2]	-0.83982	-0.84016
icsd-31829-[Graphite(3R)]	-0.8398	-0.83992
icsd-173517-[Ge(HP)]	-0.828	-0.8298
icsd-26463-[S12]	-0.82637	-0.82745
icsd-37090-[S6]	-0.82449	-0.82186
icsd-43251-[S8(Fddd)]	-0.81848	-0.81809
icsd-188336-[(Ca8)xCa2]	-0.81331	-0.81388
icsd-609832-[P(black)]	-0.8133	-0.81391
icsd-109035-[Ca.15Sn.85]	-0.81113	-0.81134
icsd-162242-[Ca(III)]	-0.81111	-0.81129
icsd-43539-[Ga(Cmcm)]	-0.80983	-0.80972
icsd-109018-[Cs(HP)]	-0.80695	-0.8065
icsd-42679-[Sb(mP4)]	-0.80621	-0.80696
icsd-653719-[Bi]	-0.80568	-0.80528
icsd-56503-[GaSb]	-0.80552	-0.80574
icsd-236662-[Sn]	-0.80552	-0.80575
icsd-182760-[C(C2/m)]	-0.80404	-0.80352
icsd-162256-[Ga]	-0.79846	-0.79912
icsd-62747-[B(hR12)]	-0.79651	-0.79339
icsd-189436-[B(tP50)]	-0.78784	-0.78294
icsd-165132-[B28]	-0.78036	-0.78023
icsd-616526-[As]	-0.76454	-0.76428
icsd-181082-[C(P1)]	-0.76454	-0.76462
icsd-43211-[Po(alpha)]	-0.76454	-0.76462
icsd-88815-[Graphite(oS16)]	-0.76453	-0.76462
icsd-28540-[H2]	-0.76452	-0.76481
icsd-109027-[Sr(HP)]	-0.7645	-0.76457
icsd-181908-[Si(I4/mmm)]	-0.76444	-0.7645
icsd-182732-[BN(P1)]	-0.76439	-0.76447
icsd-109028-[Bi(I4/mcm)]	-0.73759	-0.73668
icsd-185973-[C3N2]	-0.71156	-0.71054
icsd-193439-[Graphite(2H)]	-0.69196	-0.6917
icsd-245956-[Ge]	-0.68051	-0.67994
icsd-88820-[Si(HP)]	-0.68019	-0.67943
icsd-30101-[Wurtzite-ZnS(2H)]	-0.57511	-0.57446
icsd-167204-[Ge(hP8)]	-0.57321	-0.57334
icsd-41979-[Diamond-C(cF8)]	-0.57192	-0.57133
icsd-245950-[Ge(cF136)]	-0.56091	-0.56073

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.3843	5.2822	5.2822	5.2823	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
306.0648	8.273	8.273	4.4719	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.3838	5.2822	5.2822	5.2822	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
665.7037	4.7154	4.7154	34.5707	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.8934	4.7142	4.7142	15.3739	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
891.9042	9.6259	9.6259	9.6259	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
79.2099	4.2946	4.2946	4.2946	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
296.0335	6.6647	6.6647	6.6647	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.3837	5.2822	5.2822	5.2822	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.7817	4.7161	8.1685	7.678	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
3.7	3.0	3.0	0.0	0.0	0.0
3.0	3.7	3.0	0.0	0.0	0.0
3.0	3.0	3.7	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [Sn]

1	2	3	4	5	6
9.0	0.0	1.1	0.0	0.0	0.0
0.0	9.0	1.1	0.0	0.0	0.0
1.1	1.1	8.0	0.0	0.0	0.0
0.0	0.0	0.0	0.2	0.0	0.0
0.0	0.0	0.0	0.0	0.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
5.8	0.9	3.0	0.0	0.0	0.0
0.9	5.8	3.0	0.0	0.0	0.0
3.0	3.0	3.7	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	0.3

Elastic constants [Sm]

1	2	3	4	5	6
6.1	2.6	2.1	0.3	0.0	0.0
2.6	6.1	2.1	0.0	0.0	0.0
2.1	2.1	7.0	0.0	0.0	0.0
0.3	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.3
0.0	0.0	0.0	0.0	0.3	1.7

Elastic constants [La]

1	2	3	4	5	6
6.1	2.5	1.9	0.0	0.0	0.0
2.5	6.1	1.9	0.0	0.0	0.0
1.9	1.9	6.9	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
0.0	0.0	0.0	0.0	1.0	0.0
0.0	0.0	0.0	0.0	0.0	1.8

Elastic constants [diamond]

1	2	3	4	5	6
0.6	2.1	2.1	0.0	0.0	0.0
2.1	0.6	2.1	0.0	0.0	0.0
2.1	2.1	0.6	0.0	0.0	0.0
0.0	0.0	0.0	0.9	0.0	0.0
0.0	0.0	0.0	0.0	0.9	0.0
0.0	0.0	0.0	0.0	0.0	0.9

Elastic constants [sc]

1	2	3	4	5	6
8.8	0.0	0.0	0.0	0.0	0.0
0.0	8.8	0.0	0.0	0.0	0.0
0.0	0.0	8.8	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 [fcc]

1	2	3	4	5	6
3.7	3.1	3.1	0.0	0.0	0.0
3.1	3.7	3.1	0.0	0.0	0.0
3.1	3.1	3.7	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [bcc]

1	2	3	4	5	6
3.7	3.0	3.0	0.0	0.0	0.0
3.0	3.7	3.0	0.0	0.0	0.0
3.0	3.0	3.7	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [hcp]

1	2	3	4	5	6
6.2	2.7	2.2	0.0	0.0	0.0
2.7	6.2	2.2	0.0	0.0	0.0
2.2	2.2	7.1	0.0	0.0	0.0
0.0	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.0
0.0	0.0	0.0	0.0	0.0	1.7