polymlp-00014 (Cs-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-161381-[K(HP)]	-0.72004	-0.72015
icsd-652876-[hcp-Mg]	-0.71996	-0.72019
icsd-182587-[Nickeline-NiAs]	-0.71996	-0.72
icsd-52914-[ccp-Cu]	-0.71995	-0.71961
icsd-31829-[Graphite(3R)]	-0.71995	-0.71953
icsd-52916-[La]	-0.71993	-0.71999
icsd-652633-[Sm]	-0.71988	-0.71971
icsd-104296-[Hg(LT)]	-0.71985	-0.71971
icsd-31170-[C(P63mc)]	-0.7198	-0.71983
icsd-653045-[Se(gamma)]	-0.71974	-0.71942
icsd-168172-[I(Immm)]	-0.7197	-0.71993
icsd-157920-[IrV]	-0.71945	-0.71914
icsd-108682-[Pr(hP6)]	-0.71937	-0.71921
icsd-639810-[In]	-0.71937	-0.71954
icsd-2091-[Se3S5]	-0.71928	-0.7189
icsd-189460-[MnP]	-0.71911	-0.71935
icsd-236858-[O8]	-0.71905	-0.71929
icsd-52501-[Te(mP4)]	-0.71872	-0.71878
icsd-76156-[bcc-W]	-0.71841	-0.71952
icsd-105489-[FeB]	-0.71826	-0.71863
icsd-656457-[Po(hR1)]	-0.7181	-0.71906
icsd-248500-[O2(mS4)]	-0.71807	-0.71822
icsd-648333-[Pa]	-0.718	-0.71924
icsd-43216-[Sn(tI2)]	-0.71797	-0.71912
icsd-246446-[Bi(III)]	-0.71796	-0.71914
icsd-97742-[Sb2Te3]	-0.71794	-0.71911
icsd-31692-[Pu(mP16)]	-0.71782	-0.71828
icsd-52412-[Sc]	-0.7178	-0.71862
icsd-42679-[Sb(mP4)]	-0.71763	-0.71857
icsd-109012-[Li(cI16)]	-0.71749	-0.71747
icsd-653381-[U]	-0.71742	-0.71832
icsd-194468-[I2]	-0.71668	-0.71742
icsd-248474-[Pu(oF8)]	-0.71406	-0.71355
icsd-189786-[Si(oS16)]	-0.71202	-0.71175
icsd-76166-[U(beta)-CrFe]	-0.7116	-0.71181
icsd-280872-[Ta(tP30)]	-0.71146	-0.71169
icsd-76041-[U(beta)]	-0.71085	-0.71101
icsd-108326-[Cr3Si]	-0.71001	-0.71045
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.70997	-0.70893
icsd-56897-[SmNiSb]	-0.70973	-0.71063
icsd-57192-[Cs(tP8)]	-0.70967	-0.70926
icsd-187431-[CaHg2]	-0.70964	-0.71057
icsd-642937-[Mn(cP20)]	-0.70865	-0.70814
icsd-182760-[C(C2/m)]	-0.70702	-0.7079
icsd-653797-[Pu(mS34)]	-0.70688	-0.70605
icsd-26482-[N2(cP8)]	-0.7029	-0.70347
icsd-245956-[Ge]	-0.70238	-0.70302
icsd-165725-[Co(tP28)]	-0.69687	-0.69635
icsd-30606-[Se(beta)]	-0.6955	-0.69573
icsd-15535-[O2(hR2)]	-0.69355	-0.69404
icsd-609832-[P(black)]	-0.69127	-0.69163
icsd-43539-[Ga(Cmcm)]	-0.69079	-0.69229
icsd-173517-[Ge(HP)]	-0.68294	-0.684
icsd-37090-[S6]	-0.67968	-0.67902
icsd-109028-[Bi(I4/mcm)]	-0.67782	-0.67842
icsd-43251-[S8(Fddd)]	-0.67692	-0.67729
icsd-165132-[B28]	-0.67546	-0.67506
icsd-644520-[N2(epsilon)]	-0.67397	-0.67451
icsd-109035-[Ca.15Sn.85]	-0.6696	-0.66898
icsd-653719-[Bi]	-0.66536	-0.66352
icsd-109018-[Cs(HP)]	-0.66462	-0.66638
icsd-26463-[S12]	-0.66455	-0.66473
icsd-236662-[Sn]	-0.66454	-0.66292
icsd-56503-[GaSb]	-0.66453	-0.6629
icsd-189436-[B(tP50)]	-0.6509	-0.65094
icsd-188336-[(Ca8)xCa2]	-0.6466	-0.64769
icsd-162256-[Ga]	-0.63044	-0.62965
icsd-162242-[Ca(III)]	-0.62726	-0.62782
icsd-109027-[Sr(HP)]	-0.62726	-0.62761
icsd-616526-[As]	-0.62725	-0.62729
icsd-181082-[C(P1)]	-0.62723	-0.62764
icsd-43211-[Po(alpha)]	-0.62719	-0.62766
icsd-28540-[H2]	-0.62714	-0.62789
icsd-181908-[Si(I4/mmm)]	-0.6271	-0.62761
icsd-182732-[BN(P1)]	-0.62686	-0.62726
icsd-62747-[B(hR12)]	-0.61959	-0.6216
icsd-185973-[C3N2]	-0.57394	-0.57578
icsd-193439-[Graphite(2H)]	-0.56304	-0.56094
icsd-88820-[Si(HP)]	-0.55642	-0.5574
icsd-88815-[Graphite(oS16)]	-0.55457	-0.55418
icsd-24892-[N2]	-0.46889	-0.46708
icsd-30101-[Wurtzite-ZnS(2H)]	-0.46875	-0.46708
icsd-167204-[Ge(hP8)]	-0.4666	-0.46684
icsd-41979-[Diamond-C(cF8)]	-0.46447	-0.4652

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
237.6109	6.1937	6.1937	6.1939	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
487.3916	9.6539	9.6539	5.2296	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
237.6102	6.1938	6.1938	6.1938	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
1051.3465	5.4772	5.4772	40.4669	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
466.7206	5.4776	5.4776	17.9618	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
1474.099	11.3809	11.3809	11.3809	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.6339	4.9683	4.9683	4.9683	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
465.0454	7.7476	7.7476	7.7476	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
237.6113	6.1938	6.1938	6.1938	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
468.3598	5.4763	9.4853	9.0165	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
2.8	2.2	2.2	0.0	0.0	0.0
2.2	2.8	2.2	0.0	0.0	0.0
2.2	2.2	2.8	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	1.3

Elastic constants [Sn]

1	2	3	4	5	6
4.3	0.0	0.1	0.0	0.0	0.0
0.0	4.3	0.1	0.0	0.0	0.0
0.1	0.1	5.0	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	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
3.8	1.2	2.2	0.0	0.0	0.0
1.2	3.8	2.2	0.0	0.0	0.0
2.2	2.2	2.8	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	0.3

Elastic constants [Sm]

1	2	3	4	5	6
3.6	1.3	0.9	0.2	0.0	0.0
1.3	3.6	0.9	0.0	0.0	0.0
0.9	0.9	3.8	0.0	0.0	0.0
0.2	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.2
0.0	0.0	0.0	0.0	0.2	1.1

Elastic constants [La]

1	2	3	4	5	6
3.6	1.3	0.9	0.0	0.0	0.0
1.3	3.6	0.9	0.0	0.0	0.0
0.9	0.9	3.8	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	1.1

Elastic constants [diamond]

1	2	3	4	5	6
0.5	1.3	1.3	0.0	0.0	0.0
1.3	0.5	1.3	0.0	0.0	0.0
1.3	1.3	0.5	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	0.0
0.0	0.0	0.0	0.0	0.0	0.6

Elastic constants [sc]

1	2	3	4	5	6
4.1	0.0	0.0	0.0	0.0	0.0
0.0	4.1	0.0	0.0	0.0	0.0
0.0	0.0	4.1	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
2.4	1.6	1.6	0.0	0.0	0.0
1.6	2.4	1.6	0.0	0.0	0.0
1.6	1.6	2.4	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.5

Elastic constants [bcc]

1	2	3	4	5	6
2.8	2.2	2.2	0.0	0.0	0.0
2.2	2.8	2.2	0.0	0.0	0.0
2.2	2.2	2.8	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	1.3

Elastic constants [hcp]

1	2	3	4	5	6
3.6	1.3	1.0	0.0	0.0	0.0
1.3	3.6	1.0	0.0	0.0	0.0
1.0	1.0	3.8	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	1.1