polymlp-00222 (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]	-0.86964	-0.8696
icsd-189460-[MnP]	-0.86956	-0.87001
icsd-652633-[Sm]	-0.86947	-0.86981
icsd-161381-[K(HP)]	-0.86946	-0.86937
icsd-52916-[La]	-0.86943	-0.86921
icsd-182587-[Nickeline-NiAs]	-0.86942	-0.86937
icsd-31170-[C(P63mc)]	-0.86941	-0.86928
icsd-15535-[O2(hR2)]	-0.86921	-0.86961
icsd-104296-[Hg(LT)]	-0.86918	-0.86906
icsd-52914-[ccp-Cu]	-0.86915	-0.86859
icsd-656457-[Po(hR1)]	-0.869	-0.86892
icsd-168172-[I(Immm)]	-0.869	-0.86908
icsd-76156-[bcc-W]	-0.86895	-0.86979
icsd-246446-[Bi(III)]	-0.86893	-0.86919
icsd-236858-[O8]	-0.8689	-0.86855
icsd-43216-[Sn(tI2)]	-0.86889	-0.8692
icsd-639810-[In]	-0.86885	-0.86905
icsd-189786-[Si(oS16)]	-0.8687	-0.86872
icsd-97742-[Sb2Te3]	-0.8687	-0.86855
icsd-644520-[N2(epsilon)]	-0.8687	-0.8686
icsd-52412-[Sc]	-0.86855	-0.86812
icsd-31692-[Pu(mP16)]	-0.86852	-0.86832
icsd-648333-[Pa]	-0.86851	-0.86902
icsd-105489-[FeB]	-0.86833	-0.8682
icsd-2091-[Se3S5]	-0.8683	-0.86811
icsd-109012-[Li(cI16)]	-0.86825	-0.86822
icsd-108682-[Pr(hP6)]	-0.86821	-0.86805
icsd-653381-[U]	-0.86818	-0.86819
icsd-52501-[Te(mP4)]	-0.86815	-0.86833
icsd-653045-[Se(gamma)]	-0.868	-0.86842
icsd-157920-[IrV]	-0.86783	-0.86799
icsd-248500-[O2(mS4)]	-0.86782	-0.86846
icsd-194468-[I2]	-0.8676	-0.86674
icsd-57192-[Cs(tP8)]	-0.86729	-0.86766
icsd-248474-[Pu(oF8)]	-0.86204	-0.86234
icsd-30606-[Se(beta)]	-0.86172	-0.86142
icsd-76166-[U(beta)-CrFe]	-0.86022	-0.86061
icsd-187431-[CaHg2]	-0.86015	-0.86011
icsd-56897-[SmNiSb]	-0.86013	-0.86007
icsd-280872-[Ta(tP30)]	-0.8601	-0.86049
icsd-76041-[U(beta)]	-0.86001	-0.86039
icsd-642937-[Mn(cP20)]	-0.85852	-0.85758
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.85804	-0.85872
icsd-108326-[Cr3Si]	-0.85726	-0.85741
icsd-653797-[Pu(mS34)]	-0.85466	-0.85459
icsd-26482-[N2(cP8)]	-0.85054	-0.85071
icsd-27249-[CO]	-0.85049	-0.85065
icsd-165725-[Co(tP28)]	-0.8414	-0.84171
icsd-31829-[Graphite(3R)]	-0.83991	-0.83992
icsd-24892-[N2]	-0.8398	-0.84016
icsd-173517-[Ge(HP)]	-0.82966	-0.8298
icsd-26463-[S12]	-0.82641	-0.82745
icsd-37090-[S6]	-0.82196	-0.82186
icsd-43251-[S8(Fddd)]	-0.81835	-0.81809
icsd-609832-[P(black)]	-0.81331	-0.81391
icsd-188336-[(Ca8)xCa2]	-0.8133	-0.81388
icsd-109035-[Ca.15Sn.85]	-0.81109	-0.81134
icsd-162242-[Ca(III)]	-0.81107	-0.81129
icsd-43539-[Ga(Cmcm)]	-0.80973	-0.80972
icsd-42679-[Sb(mP4)]	-0.8068	-0.80696
icsd-109018-[Cs(HP)]	-0.80664	-0.8065
icsd-653719-[Bi]	-0.80523	-0.80528
icsd-56503-[GaSb]	-0.805	-0.80574
icsd-236662-[Sn]	-0.805	-0.80575
icsd-182760-[C(C2/m)]	-0.80345	-0.80352
icsd-162256-[Ga]	-0.79897	-0.79912
icsd-62747-[B(hR12)]	-0.7936	-0.79339
icsd-189436-[B(tP50)]	-0.78273	-0.78294
icsd-165132-[B28]	-0.78083	-0.78023
icsd-181082-[C(P1)]	-0.76444	-0.76462
icsd-616526-[As]	-0.76444	-0.76428
icsd-43211-[Po(alpha)]	-0.76444	-0.76462
icsd-88815-[Graphite(oS16)]	-0.76442	-0.76462
icsd-28540-[H2]	-0.76442	-0.76481
icsd-109027-[Sr(HP)]	-0.76439	-0.76457
icsd-181908-[Si(I4/mmm)]	-0.76433	-0.7645
icsd-182732-[BN(P1)]	-0.76428	-0.76447
icsd-109028-[Bi(I4/mcm)]	-0.73723	-0.73668
icsd-185973-[C3N2]	-0.71095	-0.71054
icsd-193439-[Graphite(2H)]	-0.69183	-0.6917
icsd-245956-[Ge]	-0.68044	-0.67994
icsd-88820-[Si(HP)]	-0.68011	-0.67943
icsd-30101-[Wurtzite-ZnS(2H)]	-0.57414	-0.57446
icsd-167204-[Ge(hP8)]	-0.57289	-0.57334
icsd-41979-[Diamond-C(cF8)]	-0.57243	-0.57133
icsd-245950-[Ge(cF136)]	-0.56088	-0.56073

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.3696	5.282	5.282	5.2821	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
306.1251	8.2741	8.2741	4.4716	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
294.7378	5.282	7.4699	7.4699	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
665.4944	4.7129	4.7129	34.5962	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
591.5537	4.712	8.1614	15.3826	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
890.0405	9.6191	9.6191	9.6191	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
79.2364	4.2951	4.2951	4.2951	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.6029	6.6615	6.6615	6.6615	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.369	5.282	5.282	5.282	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
295.7897	4.7141	8.1651	7.6847	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
4.1	3.4	3.4	0.0	0.0	0.0
3.4	4.1	3.4	0.0	0.0	0.0
3.4	3.4	4.1	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [Sn]

1	2	3	4	5	6
8.6	0.0	1.0	0.0	0.0	0.0
0.0	8.6	1.0	0.0	0.0	0.0
1.0	1.0	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
6.4	1.1	3.4	0.0	0.0	0.0
1.1	6.4	3.4	0.0	0.0	0.0
3.4	3.4	4.1	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	0.3

Elastic constants [Sm]

1	2	3	4	5	6
6.3	2.5	1.9	0.4	0.0	0.0
2.5	6.3	1.9	0.0	0.0	0.0
1.9	1.9	6.9	0.0	0.0	0.0
0.4	0.0	0.0	1.1	0.0	0.0
0.0	0.0	0.0	0.0	1.1	0.4
0.0	0.0	0.0	0.0	0.4	1.9

Elastic constants [La]

1	2	3	4	5	6
6.3	2.5	1.9	0.0	0.0	0.0
2.5	6.3	1.9	0.0	0.0	0.0
1.9	1.9	7.0	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	1.9

Elastic constants [diamond]

1	2	3	4	5	6
0.1	1.8	1.8	0.0	0.0	0.0
1.8	0.1	1.8	0.0	0.0	0.0
1.8	1.8	0.1	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
4.1	3.3	3.3	0.0	0.0	0.0
3.3	4.1	3.3	0.0	0.0	0.0
3.3	3.3	4.1	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
0.0	0.0	0.0	0.0	0.0	2.6

Elastic constants [bcc]

1	2	3	4	5	6
4.1	3.4	3.4	0.0	0.0	0.0
3.4	4.1	3.4	0.0	0.0	0.0
3.4	3.4	4.1	0.0	0.0	0.0
0.0	0.0	0.0	2.7	0.0	0.0
0.0	0.0	0.0	0.0	2.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [hcp]

1	2	3	4	5	6
6.2	2.5	1.9	0.0	0.0	0.0
2.5	6.2	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	1.1	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	1.9