polymlp-00285 (Pt-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-639810-[In]	-5.49436	-5.49298
icsd-52914-[ccp-Cu]	-5.49436	-5.49352
icsd-168172-[I(Immm)]	-5.49436	-5.49299
icsd-248500-[O2(mS4)]	-5.49435	-5.49376
icsd-57192-[Cs(tP8)]	-5.49435	-5.49299
icsd-97742-[Sb2Te3]	-5.49434	-5.49412
icsd-52501-[Te(mP4)]	-5.49433	-5.49295
icsd-104296-[Hg(LT)]	-5.49433	-5.48973
icsd-105489-[FeB]	-5.49426	-5.48959
icsd-108682-[Pr(hP6)]	-5.49416	-5.48961
icsd-246446-[Bi(III)]	-5.48674	-5.48623
icsd-43216-[Sn(tI2)]	-5.48674	-5.48624
icsd-648333-[Pa]	-5.48674	-5.48624
icsd-52412-[Sc]	-5.48674	-5.48637
icsd-31692-[Pu(mP16)]	-5.48673	-5.48615
icsd-2091-[Se3S5]	-5.48672	-5.48691
icsd-194468-[I2]	-5.48671	-5.4864
icsd-157920-[IrV]	-5.48042	-5.4801
icsd-182760-[C(C2/m)]	-5.46465	-5.46423
icsd-161381-[K(HP)]	-5.46378	-5.46328
icsd-52916-[La]	-5.46378	-5.46329
icsd-31170-[C(P63mc)]	-5.46335	-5.46368
icsd-652633-[Sm]	-5.45403	-5.45327
icsd-236858-[O8]	-5.43663	-5.43593
icsd-652876-[hcp-Mg]	-5.43663	-5.43588
icsd-653381-[U]	-5.43633	-5.43579
icsd-248474-[Pu(oF8)]	-5.42709	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42545	-5.42443
icsd-609832-[P(black)]	-5.42545	-5.42442
icsd-24892-[N2]	-5.41691	-5.41548
icsd-15535-[O2(hR2)]	-5.4169	-5.41619
icsd-193439-[Graphite(2H)]	-5.41563	-5.41531
icsd-189786-[Si(oS16)]	-5.40337	-5.4021
icsd-109012-[Li(cI16)]	-5.4006	-5.39708
icsd-76156-[bcc-W]	-5.39884	-5.39868
icsd-644520-[N2(epsilon)]	-5.39883	-5.40042
icsd-656457-[Po(hR1)]	-5.39883	-5.39939
icsd-187431-[CaHg2]	-5.38573	-5.38565
icsd-189460-[MnP]	-5.37592	-5.37472
icsd-56503-[GaSb]	-5.3677	-5.37089
icsd-56897-[SmNiSb]	-5.35165	-5.35023
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.35162	-5.35174
icsd-76041-[U(beta)]	-5.34469	-5.34555
icsd-173517-[Ge(HP)]	-5.34463	-5.35018
icsd-109028-[Bi(I4/mcm)]	-5.33732	-5.33681
icsd-653797-[Pu(mS34)]	-5.33318	-5.33294
icsd-280872-[Ta(tP30)]	-5.32496	-5.32396
icsd-642937-[Mn(cP20)]	-5.32451	-5.32386
icsd-76166-[U(beta)-CrFe]	-5.31256	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.30839	-5.30695
icsd-37090-[S6]	-5.30611	-5.30577
icsd-109018-[Cs(HP)]	-5.29417	-5.28769
icsd-30606-[Se(beta)]	-5.28716	-5.28732
icsd-162256-[Ga]	-5.28063	-5.28068
icsd-26482-[N2(cP8)]	-5.27936	-5.27823
icsd-42679-[Sb(mP4)]	-5.27836	-5.27745
icsd-165725-[Co(tP28)]	-5.26939	-5.26849
icsd-653719-[Bi]	-5.26528	-5.26684
icsd-43251-[S8(Fddd)]	-5.24446	-5.24445
icsd-108326-[Cr3Si]	-5.24124	-5.24127
icsd-245956-[Ge]	-5.23686	-5.23635
icsd-26463-[S12]	-5.23483	-5.23421
icsd-165132-[B28]	-5.23451	-5.23462
icsd-189436-[B(tP50)]	-5.21133	-5.21118
icsd-236662-[Sn]	-5.2014	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14207	-5.14143
icsd-182732-[BN(P1)]	-5.04349	-5.04154
icsd-43211-[Po(alpha)]	-5.04349	-5.04147
icsd-181082-[C(P1)]	-5.04349	-5.04148
icsd-109027-[Sr(HP)]	-5.04349	-5.04147
icsd-181908-[Si(I4/mmm)]	-5.04349	-5.04156
icsd-616526-[As]	-5.04348	-5.04284
icsd-653045-[Se(gamma)]	-5.04347	-5.04281
icsd-162242-[Ca(III)]	-5.03725	-5.03648
icsd-62747-[B(hR12)]	-5.02511	-5.02415
icsd-28540-[H2]	-4.96817	-4.96814
icsd-88815-[Graphite(oS16)]	-4.9317	-4.93244
icsd-185973-[C3N2]	-4.77064	-4.77036
icsd-88820-[Si(HP)]	-4.61337	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.46979	-4.46981
icsd-167204-[Ge(hP8)]	-4.45342	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43014	-4.42955
icsd-245950-[Ge(cF136)]	-4.32285	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4776	3.3937	3.3937	2.733	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.2061	5.0248	5.0248	2.7014	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.7467	2.6848	2.6848	2.6827	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8178	2.7729	2.7729	21.1477	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4644	2.7826	2.7826	9.3151	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
191.316	5.7621	5.7621	5.7621	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9623	2.6189	2.6189	2.6189	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.3175	3.9646	3.9646	3.9646	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4957	3.158	3.158	3.158	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4776	3.3937	3.3937	2.733	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
283.4	262.0	191.4	0.0	0.0	0.0
262.0	283.4	191.4	0.0	0.0	0.0
191.4	191.4	480.9	0.0	0.0	0.0
0.0	0.0	0.0	96.1	0.0	0.0
0.0	0.0	0.0	0.0	96.1	0.0
0.0	0.0	0.0	0.0	0.0	154.8

Elastic constants [Sn]

1	2	3	4	5	6
450.4	112.1	97.1	0.0	0.0	0.0
112.1	450.4	97.1	0.0	0.0	0.0
97.1	97.1	432.7	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	10.6

Elastic constants [Bi]

1	2	3	4	5	6
498.4	59.9	145.4	0.0	0.0	0.0
59.9	443.6	59.9	0.0	0.0	0.0
145.4	59.9	498.4	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	176.8	0.0
0.0	0.0	0.0	0.0	0.0	1.6

Elastic constants [Sm]

1	2	3	4	5	6
372.4	217.4	202.1	0.0	0.0	0.0
217.4	372.0	202.1	2.4	0.0	0.0
202.1	202.1	355.2	0.0	0.0	0.0
0.0	2.4	0.0	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	0.0
0.0	0.0	0.0	0.0	0.0	77.7

Elastic constants [La]

1	2	3	4	5	6
357.0	210.6	218.9	0.0	0.0	0.0
210.6	356.8	218.9	0.0	0.0	0.0
218.9	218.9	352.3	0.0	0.0	0.0
0.0	0.0	0.0	27.6	0.0	0.0
0.0	0.0	0.0	0.0	27.7	0.0
0.0	0.0	0.0	0.0	0.0	75.9

Elastic constants [diamond]

1	2	3	4	5	6
79.5	120.0	120.0	0.0	0.0	0.0
120.0	79.5	120.0	0.0	0.0	0.0
120.0	120.0	79.5	0.0	0.0	0.0
0.0	0.0	0.0	81.4	0.0	0.0
0.0	0.0	0.0	0.0	81.4	0.0
0.0	0.0	0.0	0.0	0.0	81.4

Elastic constants [sc]

1	2	3	4	5	6
460.0	68.6	68.6	0.0	0.0	0.0
68.6	460.0	68.6	0.0	0.0	0.0
68.6	68.6	460.0	0.0	0.0	0.0
0.0	0.0	0.0	11.5	0.0	0.0
0.0	0.0	0.0	0.0	11.5	0.0
0.0	0.0	0.0	0.0	0.0	11.5

Elastic constants [fcc]

1	2	3	4	5	6
316.9	238.3	238.3	0.0	0.0	0.0
238.3	316.9	238.3	0.0	0.0	0.0
238.3	238.3	316.9	0.0	0.0	0.0
0.0	0.0	0.0	65.9	0.0	0.0
0.0	0.0	0.0	0.0	65.9	0.0
0.0	0.0	0.0	0.0	0.0	65.9

Elastic constants [bcc]

1	2	3	4	5	6
192.2	285.5	285.5	0.0	0.0	0.0
285.5	192.2	285.5	0.0	0.0	0.0
285.5	285.5	192.2	0.0	0.0	0.0
0.0	0.0	0.0	152.7	0.0	0.0
0.0	0.0	0.0	0.0	152.7	0.0
0.0	0.0	0.0	0.0	0.0	152.7

Elastic constants [hcp]

1	2	3	4	5	6
480.9	191.3	191.3	0.0	0.0	0.0
191.3	428.6	113.4	0.0	0.0	0.0
191.3	113.4	428.6	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	98.2	0.0
0.0	0.0	0.0	0.0	0.0	98.2