polymlp-00247 (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)]	-0.71991	-0.72015
icsd-652876-[hcp-Mg]	-0.7199	-0.72019
icsd-652633-[Sm]	-0.71984	-0.71971
icsd-182587-[Nickeline-NiAs]	-0.71979	-0.72
icsd-52916-[La]	-0.71975	-0.71999
icsd-104296-[Hg(LT)]	-0.71968	-0.71971
icsd-52914-[ccp-Cu]	-0.71964	-0.71961
icsd-31170-[C(P63mc)]	-0.71963	-0.71983
icsd-31829-[Graphite(3R)]	-0.71962	-0.71953
icsd-653045-[Se(gamma)]	-0.71952	-0.71942
icsd-168172-[I(Immm)]	-0.71943	-0.71993
icsd-189460-[MnP]	-0.71939	-0.71935
icsd-236858-[O8]	-0.71926	-0.71929
icsd-108682-[Pr(hP6)]	-0.71918	-0.71921
icsd-157920-[IrV]	-0.71915	-0.71914
icsd-2091-[Se3S5]	-0.71913	-0.7189
icsd-639810-[In]	-0.71896	-0.71954
icsd-76156-[bcc-W]	-0.71877	-0.71952
icsd-656457-[Po(hR1)]	-0.71865	-0.71906
icsd-52501-[Te(mP4)]	-0.71863	-0.71878
icsd-105489-[FeB]	-0.71859	-0.71863
icsd-648333-[Pa]	-0.71854	-0.71924
icsd-97742-[Sb2Te3]	-0.71854	-0.71911
icsd-246446-[Bi(III)]	-0.71848	-0.71914
icsd-43216-[Sn(tI2)]	-0.71846	-0.71912
icsd-52412-[Sc]	-0.71838	-0.71862
icsd-31692-[Pu(mP16)]	-0.71833	-0.71828
icsd-42679-[Sb(mP4)]	-0.71828	-0.71857
icsd-653381-[U]	-0.71792	-0.71832
icsd-248500-[O2(mS4)]	-0.71788	-0.71822
icsd-109012-[Li(cI16)]	-0.71734	-0.71747
icsd-194468-[I2]	-0.71715	-0.71742
icsd-248474-[Pu(oF8)]	-0.71313	-0.71355
icsd-189786-[Si(oS16)]	-0.71225	-0.71175
icsd-76166-[U(beta)-CrFe]	-0.71172	-0.71181
icsd-280872-[Ta(tP30)]	-0.71157	-0.71169
icsd-76041-[U(beta)]	-0.71087	-0.71101
icsd-56897-[SmNiSb]	-0.71072	-0.71063
icsd-187431-[CaHg2]	-0.71068	-0.71057
icsd-108326-[Cr3Si]	-0.71037	-0.71045
icsd-57192-[Cs(tP8)]	-0.70963	-0.70926
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.70884	-0.70893
icsd-642937-[Mn(cP20)]	-0.70853	-0.70814
icsd-182760-[C(C2/m)]	-0.70794	-0.7079
icsd-653797-[Pu(mS34)]	-0.70613	-0.70605
icsd-26482-[N2(cP8)]	-0.70321	-0.70347
icsd-245956-[Ge]	-0.70283	-0.70302
icsd-165725-[Co(tP28)]	-0.69634	-0.69635
icsd-30606-[Se(beta)]	-0.69582	-0.69573
icsd-15535-[O2(hR2)]	-0.69399	-0.69404
icsd-43539-[Ga(Cmcm)]	-0.69199	-0.69229
icsd-609832-[P(black)]	-0.69165	-0.69163
icsd-173517-[Ge(HP)]	-0.68369	-0.684
icsd-37090-[S6]	-0.67861	-0.67902
icsd-109028-[Bi(I4/mcm)]	-0.67852	-0.67842
icsd-43251-[S8(Fddd)]	-0.67721	-0.67729
icsd-165132-[B28]	-0.67559	-0.67506
icsd-644520-[N2(epsilon)]	-0.67447	-0.67451
icsd-109035-[Ca.15Sn.85]	-0.66875	-0.66898
icsd-109018-[Cs(HP)]	-0.66642	-0.66638
icsd-26463-[S12]	-0.66447	-0.66473
icsd-653719-[Bi]	-0.66359	-0.66352
icsd-236662-[Sn]	-0.66286	-0.66292
icsd-56503-[GaSb]	-0.66285	-0.6629
icsd-189436-[B(tP50)]	-0.65105	-0.65094
icsd-188336-[(Ca8)xCa2]	-0.64756	-0.64769
icsd-162256-[Ga]	-0.62937	-0.62965
icsd-616526-[As]	-0.62743	-0.62729
icsd-28540-[H2]	-0.6274	-0.62789
icsd-43211-[Po(alpha)]	-0.62738	-0.62766
icsd-181082-[C(P1)]	-0.62735	-0.62764
icsd-162242-[Ca(III)]	-0.62733	-0.62782
icsd-109027-[Sr(HP)]	-0.62732	-0.62761
icsd-181908-[Si(I4/mmm)]	-0.62732	-0.62761
icsd-182732-[BN(P1)]	-0.62697	-0.62726
icsd-62747-[B(hR12)]	-0.62144	-0.6216
icsd-185973-[C3N2]	-0.57651	-0.57578
icsd-193439-[Graphite(2H)]	-0.5617	-0.56094
icsd-88820-[Si(HP)]	-0.55733	-0.5574
icsd-88815-[Graphite(oS16)]	-0.55263	-0.55418
icsd-24892-[N2]	-0.46719	-0.46708
icsd-30101-[Wurtzite-ZnS(2H)]	-0.46716	-0.46708
icsd-41979-[Diamond-C(cF8)]	-0.46691	-0.4652
icsd-167204-[Ge(hP8)]	-0.46648	-0.46684

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
233.6437	6.1589	6.1589	6.1594	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
489.3947	9.6789	9.6789	5.224	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
233.6463	6.1591	6.1591	6.1591	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
939.264	5.4994	9.5253	17.9306	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
1507.7166	11.4667	11.4667	11.4667	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.7808	5.0499	5.0499	5.0499	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
469.8817	7.7743	7.7743	7.7743	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
233.6462	6.1591	6.1591	6.1591	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
234.9255	5.5032	5.5032	8.9572	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
2.1	1.8	1.8	0.0	0.0	0.0
1.8	2.1	1.8	0.0	0.0	0.0
1.8	1.8	2.1	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.4

Elastic constants [Sn]

1	2	3	4	5	6
4.7	0.1	0.7	0.0	0.0	0.0
0.1	4.7	0.7	0.0	0.0	0.0
0.7	0.7	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 [Bi]

1	2	3	4	5	6
3.4	0.6	1.8	0.0	0.0	0.0
0.6	3.4	1.8	0.0	0.0	0.0
1.8	1.8	2.1	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	0.2

Elastic constants [La]

1	2	3	4	5	6
3.3	1.4	1.1	0.0	0.0	0.0
1.4	3.3	1.1	0.0	0.0	0.0
1.1	1.1	3.7	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	1.0

Elastic constants [diamond]

1	2	3	4	5	6
0.2	1.1	1.1	0.0	0.0	0.0
1.1	0.2	1.1	0.0	0.0	0.0
1.1	1.1	0.2	0.0	0.0	0.0
0.0	0.0	0.0	0.5	0.0	0.0
0.0	0.0	0.0	0.0	0.5	0.0
0.0	0.0	0.0	0.0	0.0	0.5

Elastic constants [sc]

1	2	3	4	5	6
4.8	0.0	0.0	0.0	0.0	0.0
0.0	4.8	0.0	0.0	0.0	0.0
0.0	0.0	4.8	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
2.2	1.8	1.8	0.0	0.0	0.0
1.8	2.2	1.8	0.0	0.0	0.0
1.8	1.8	2.2	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 [bcc]

1	2	3	4	5	6
2.1	1.8	1.8	0.0	0.0	0.0
1.8	2.1	1.8	0.0	0.0	0.0
1.8	1.8	2.1	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	1.4

Elastic constants [hcp]

1	2	3	4	5	6
3.3	1.3	1.1	0.0	0.0	0.0
1.3	3.3	1.1	0.0	0.0	0.0
1.1	1.1	3.8	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	1.0