polymlp-00122 (Na-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]	-1.08871	-1.08803
icsd-652633-[Sm]	-1.08856	-1.08787
icsd-161381-[K(HP)]	-1.08854	-1.08796
icsd-653381-[U]	-1.08847	-1.0886
icsd-182587-[Nickeline-NiAs]	-1.08846	-1.08776
icsd-52916-[La]	-1.08844	-1.08791
icsd-104296-[Hg(LT)]	-1.08843	-1.08837
icsd-52914-[ccp-Cu]	-1.08843	-1.08793
icsd-168172-[I(Immm)]	-1.08839	-1.08798
icsd-189786-[Si(oS16)]	-1.08817	-1.08878
icsd-31692-[Pu(mP16)]	-1.08801	-1.08779
icsd-108682-[Pr(hP6)]	-1.088	-1.08794
icsd-57192-[Cs(tP8)]	-1.08785	-1.08822
icsd-639810-[In]	-1.08784	-1.08806
icsd-76156-[bcc-W]	-1.0878	-1.08764
icsd-656457-[Po(hR1)]	-1.08775	-1.08843
icsd-31829-[Graphite(3R)]	-1.08768	-1.08856
icsd-97742-[Sb2Te3]	-1.08763	-1.0885
icsd-648333-[Pa]	-1.08754	-1.08749
icsd-248500-[O2(mS4)]	-1.08747	-1.0875
icsd-105489-[FeB]	-1.08746	-1.08731
icsd-194468-[I2]	-1.08746	-1.08813
icsd-43216-[Sn(tI2)]	-1.0874	-1.08742
icsd-52412-[Sc]	-1.08722	-1.08763
icsd-246446-[Bi(III)]	-1.08718	-1.08729
icsd-157920-[IrV]	-1.08688	-1.08709
icsd-109012-[Li(cI16)]	-1.08614	-1.08606
icsd-30606-[Se(beta)]	-1.08215	-1.08133
icsd-248474-[Pu(oF8)]	-1.0798	-1.08018
icsd-187431-[CaHg2]	-1.07774	-1.07758
icsd-56897-[SmNiSb]	-1.07773	-1.07754
icsd-76166-[U(beta)-CrFe]	-1.0777	-1.07805
icsd-280872-[Ta(tP30)]	-1.07762	-1.07795
icsd-76041-[U(beta)]	-1.0776	-1.07795
icsd-642937-[Mn(cP20)]	-1.07646	-1.0775
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.07548	-1.07642
icsd-108326-[Cr3Si]	-1.07378	-1.07382
icsd-653797-[Pu(mS34)]	-1.07133	-1.07146
icsd-52501-[Te(mP4)]	-1.06478	-1.06468
icsd-165725-[Co(tP28)]	-1.05665	-1.05563
icsd-609832-[P(black)]	-1.05115	-1.05072
icsd-43539-[Ga(Cmcm)]	-1.05114	-1.05041
icsd-37090-[S6]	-1.03502	-1.03364
icsd-182760-[C(C2/m)]	-1.02723	-1.02686
icsd-165132-[B28]	-1.02579	-1.02596
icsd-109035-[Ca.15Sn.85]	-1.02206	-1.02116
icsd-42679-[Sb(mP4)]	-1.01741	-1.01633
icsd-109018-[Cs(HP)]	-1.01695	-1.01658
icsd-653719-[Bi]	-1.01529	-1.01507
icsd-56503-[GaSb]	-1.01486	-1.01521
icsd-236662-[Sn]	-1.0148	-1.01517
icsd-189460-[MnP]	-1.01283	-1.01169
icsd-162256-[Ga]	-1.00814	-1.00851
icsd-43251-[S8(Fddd)]	-0.9949	-0.99471
icsd-2091-[Se3S5]	-0.98851	-0.98846
icsd-616526-[As]	-0.96918	-0.96851
icsd-43211-[Po(alpha)]	-0.96892	-0.96801
icsd-109027-[Sr(HP)]	-0.96892	-0.96801
icsd-162242-[Ca(III)]	-0.96891	-0.96848
icsd-181082-[C(P1)]	-0.96883	-0.9679
icsd-182732-[BN(P1)]	-0.96879	-0.97003
icsd-653045-[Se(gamma)]	-0.96877	-0.96875
icsd-173517-[Ge(HP)]	-0.93754	-0.93817
icsd-109028-[Bi(I4/mcm)]	-0.9328	-0.93288
icsd-185973-[C3N2]	-0.91095	-0.91369
icsd-26463-[S12]	-0.90488	-0.905
icsd-245956-[Ge]	-0.90179	-0.90097
icsd-28540-[H2]	-0.88893	-0.88898
icsd-31170-[C(P63mc)]	-0.88789	-0.88789
icsd-193439-[Graphite(2H)]	-0.88765	-0.88765
icsd-88820-[Si(HP)]	-0.86996	-0.86964
icsd-62747-[B(hR12)]	-0.85009	-0.85008
icsd-188336-[(Ca8)xCa2]	-0.84147	-0.84157
icsd-88815-[Graphite(oS16)]	-0.84137	-0.84131
icsd-189436-[B(tP50)]	-0.80205	-0.80005
icsd-30101-[Wurtzite-ZnS(2H)]	-0.74958	-0.74958
icsd-167204-[Ge(hP8)]	-0.74837	-0.74864
icsd-41979-[Diamond-C(cF8)]	-0.74732	-0.74778
icsd-181908-[Si(I4/mmm)]	-0.73236	-0.73223
icsd-245950-[Ge(cF136)]	-0.72954	-0.72845
icsd-24892-[N2]	0.43729	0.43502
icsd-15535-[O2(hR2)]	0.44119	0.43812
icsd-236858-[O8]	0.44394	0.43914
icsd-644520-[N2(epsilon)]	0.46164	0.46153
icsd-26482-[N2(cP8)]	0.48699	0.48662
icsd-27249-[CO]	0.4872	0.48683

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.72	4.193	4.193	4.1931	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
153.2851	6.5714	6.5714	3.5496	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7198	4.193	4.193	4.193	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
332.3671	3.7393	3.7393	27.4472	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.7478	3.7394	3.7394	12.201	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
434.0262	7.5713	7.5713	7.5713	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.5503	3.4071	3.4071	3.4071	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.77	5.2868	5.2868	5.2868	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
73.7198	4.193	4.193	4.193	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
147.7351	3.7388	6.4757	6.102	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
8.9	7.8	7.8	0.0	0.0	0.0
7.8	8.9	7.8	0.0	0.0	0.0
7.8	7.8	8.9	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

Elastic constants [Sn]

1	2	3	4	5	6
20.1	0.0	2.1	0.0	0.0	0.0
0.0	20.1	2.1	0.0	0.0	0.0
2.1	2.1	19.5	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	0.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
14.9	1.8	7.8	0.0	0.0	0.0
1.8	14.9	7.8	0.0	0.0	0.0
7.8	7.8	8.9	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	0.5

Elastic constants [Sm]

1	2	3	4	5	6
13.4	5.3	3.5	0.8	0.0	0.0
5.3	13.4	3.5	0.0	0.0	0.0
3.5	3.5	15.1	0.0	0.0	0.0
0.8	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.8
0.0	0.0	0.0	0.0	0.8	4.0

Elastic constants [La]

1	2	3	4	5	6
13.6	5.4	3.6	0.0	0.0	0.0
5.4	13.6	3.6	0.0	0.0	0.0
3.6	3.6	15.3	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	4.1

Elastic constants [diamond]

1	2	3	4	5	6
1.2	5.0	5.0	0.0	0.0	0.0
5.0	1.2	5.0	0.0	0.0	0.0
5.0	5.0	1.2	0.0	0.0	0.0
0.0	0.0	0.0	1.7	0.0	0.0
0.0	0.0	0.0	0.0	1.7	0.0
0.0	0.0	0.0	0.0	0.0	1.7

Elastic constants [sc]

1	2	3	4	5	6
20.7	0.0	0.0	0.0	0.0	0.0
0.0	20.7	0.0	0.0	0.0	0.0
0.0	0.0	20.7	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
9.1	7.5	7.5	0.0	0.0	0.0
7.5	9.1	7.5	0.0	0.0	0.0
7.5	7.5	9.1	0.0	0.0	0.0
0.0	0.0	0.0	6.0	0.0	0.0
0.0	0.0	0.0	0.0	6.0	0.0
0.0	0.0	0.0	0.0	0.0	6.0

Elastic constants [bcc]

1	2	3	4	5	6
8.9	7.8	7.8	0.0	0.0	0.0
7.8	8.9	7.8	0.0	0.0	0.0
7.8	7.8	8.9	0.0	0.0	0.0
0.0	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.0
0.0	0.0	0.0	0.0	0.0	6.6

Elastic constants [hcp]

1	2	3	4	5	6
13.1	5.2	3.3	0.0	0.0	0.0
5.2	13.1	3.3	0.0	0.0	0.0
3.3	3.3	14.8	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	3.9