polymlp-00096 (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-52914-[ccp-Cu]	-5.49419	-5.49352
icsd-639810-[In]	-5.49419	-5.49298
icsd-168172-[I(Immm)]	-5.49419	-5.49299
icsd-248500-[O2(mS4)]	-5.49419	-5.49376
icsd-57192-[Cs(tP8)]	-5.49418	-5.49299
icsd-97742-[Sb2Te3]	-5.49418	-5.49412
icsd-52501-[Te(mP4)]	-5.49416	-5.49295
icsd-104296-[Hg(LT)]	-5.49413	-5.48973
icsd-105489-[FeB]	-5.49406	-5.48959
icsd-108682-[Pr(hP6)]	-5.49393	-5.48961
icsd-648333-[Pa]	-5.48592	-5.48624
icsd-43216-[Sn(tI2)]	-5.48592	-5.48624
icsd-246446-[Bi(III)]	-5.48591	-5.48623
icsd-31692-[Pu(mP16)]	-5.4859	-5.48615
icsd-2091-[Se3S5]	-5.4859	-5.48691
icsd-52412-[Sc]	-5.48589	-5.48637
icsd-194468-[I2]	-5.48585	-5.4864
icsd-157920-[IrV]	-5.4821	-5.4801
icsd-182760-[C(C2/m)]	-5.46334	-5.46423
icsd-52916-[La]	-5.46303	-5.46329
icsd-161381-[K(HP)]	-5.46302	-5.46328
icsd-31170-[C(P63mc)]	-5.46193	-5.46368
icsd-652633-[Sm]	-5.45375	-5.45327
icsd-236858-[O8]	-5.43652	-5.43593
icsd-652876-[hcp-Mg]	-5.43652	-5.43588
icsd-653381-[U]	-5.43588	-5.43579
icsd-248474-[Pu(oF8)]	-5.42724	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.4243	-5.42443
icsd-609832-[P(black)]	-5.42428	-5.42442
icsd-15535-[O2(hR2)]	-5.41931	-5.41619
icsd-24892-[N2]	-5.41835	-5.41548
icsd-193439-[Graphite(2H)]	-5.40905	-5.41531
icsd-109012-[Li(cI16)]	-5.39878	-5.39708
icsd-76156-[bcc-W]	-5.39751	-5.39868
icsd-656457-[Po(hR1)]	-5.39751	-5.39939
icsd-644520-[N2(epsilon)]	-5.39751	-5.40042
icsd-189786-[Si(oS16)]	-5.39549	-5.4021
icsd-187431-[CaHg2]	-5.3846	-5.38565
icsd-189460-[MnP]	-5.37455	-5.37472
icsd-56503-[GaSb]	-5.36869	-5.37089
icsd-173517-[Ge(HP)]	-5.35529	-5.35018
icsd-56897-[SmNiSb]	-5.35101	-5.35023
icsd-76041-[U(beta)]	-5.34324	-5.34555
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.34051	-5.35174
icsd-109028-[Bi(I4/mcm)]	-5.33316	-5.33681
icsd-653797-[Pu(mS34)]	-5.33188	-5.33294
icsd-280872-[Ta(tP30)]	-5.32903	-5.32396
icsd-642937-[Mn(cP20)]	-5.32397	-5.32386
icsd-76166-[U(beta)-CrFe]	-5.31559	-5.31243
icsd-37090-[S6]	-5.31156	-5.30577
icsd-43539-[Ga(Cmcm)]	-5.30551	-5.30695
icsd-109018-[Cs(HP)]	-5.29463	-5.28769
icsd-30606-[Se(beta)]	-5.28826	-5.28732
icsd-42679-[Sb(mP4)]	-5.28363	-5.27745
icsd-26482-[N2(cP8)]	-5.28162	-5.27823
icsd-165725-[Co(tP28)]	-5.27321	-5.26849
icsd-162256-[Ga]	-5.27184	-5.28068
icsd-653719-[Bi]	-5.25865	-5.26684
icsd-245956-[Ge]	-5.24776	-5.23635
icsd-43251-[S8(Fddd)]	-5.24407	-5.24445
icsd-108326-[Cr3Si]	-5.24303	-5.24127
icsd-165132-[B28]	-5.24036	-5.23462
icsd-26463-[S12]	-5.23075	-5.23421
icsd-189436-[B(tP50)]	-5.20823	-5.21118
icsd-236662-[Sn]	-5.20479	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14114	-5.14143
icsd-43211-[Po(alpha)]	-5.04205	-5.04147
icsd-181082-[C(P1)]	-5.04205	-5.04148
icsd-109027-[Sr(HP)]	-5.04205	-5.04147
icsd-182732-[BN(P1)]	-5.04205	-5.04154
icsd-181908-[Si(I4/mmm)]	-5.04205	-5.04156
icsd-616526-[As]	-5.04204	-5.04284
icsd-653045-[Se(gamma)]	-5.04202	-5.04281
icsd-162242-[Ca(III)]	-5.03746	-5.03648
icsd-62747-[B(hR12)]	-5.01135	-5.02415
icsd-28540-[H2]	-4.9634	-4.96814
icsd-88815-[Graphite(oS16)]	-4.93293	-4.93244
icsd-185973-[C3N2]	-4.77379	-4.77036
icsd-88820-[Si(HP)]	-4.61314	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.46777	-4.46981
icsd-167204-[Ge(hP8)]	-4.45192	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43431	-4.42955
icsd-245950-[Ge(cF136)]	-4.32309	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4868	3.3965	3.3965	2.7294	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.2853	5.0365	5.0365	2.692	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4727	2.7783	2.7783	9.3455	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
190.7642	5.7566	5.7566	5.7566	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.96	2.6188	2.6188	2.6188	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.2788	3.9638	3.9638	3.9638	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4775	3.1574	3.1574	3.1574	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.3679	2.7584	2.7584	4.7605	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
282.5	273.8	192.8	0.0	0.0	0.0
273.8	282.5	192.8	0.0	0.0	0.0
192.8	192.8	438.5	0.0	0.0	0.0
0.0	0.0	0.0	69.4	0.0	0.0
0.0	0.0	0.0	0.0	69.4	0.0
0.0	0.0	0.0	0.0	0.0	121.7

Elastic constants [Sn]

1	2	3	4	5	6
406.7	108.5	92.8	0.0	0.0	0.0
108.5	406.7	92.8	0.0	0.0	0.0
92.8	92.8	410.7	0.0	0.0	0.0
0.0	0.0	0.0	0.4	0.0	0.0
0.0	0.0	0.0	0.0	0.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
342.9	223.6	207.8	0.0	0.0	0.0
223.6	342.9	207.8	0.0	0.0	0.0
207.8	207.8	312.3	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	25.9	0.0
0.0	0.0	0.0	0.0	0.0	59.7

Elastic constants [diamond]

1	2	3	4	5	6
69.0	111.7	111.7	0.0	0.0	0.0
111.7	69.0	111.7	0.0	0.0	0.0
111.7	111.7	69.0	0.0	0.0	0.0
0.0	0.0	0.0	84.1	0.0	0.0
0.0	0.0	0.0	0.0	84.1	0.0
0.0	0.0	0.0	0.0	0.0	84.1

Elastic constants [sc]

1	2	3	4	5	6
350.1	99.2	99.2	0.0	0.0	0.0
99.2	350.1	99.2	0.0	0.0	0.0
99.2	99.2	350.1	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	14.6	0.0
0.0	0.0	0.0	0.0	0.0	14.6

Elastic constants [fcc]

1	2	3	4	5	6
284.6	241.0	241.0	0.0	0.0	0.0
241.0	284.6	241.0	0.0	0.0	0.0
241.0	241.0	284.6	0.0	0.0	0.0
0.0	0.0	0.0	54.4	0.0	0.0
0.0	0.0	0.0	0.0	54.4	0.0
0.0	0.0	0.0	0.0	0.0	54.4

Elastic constants [bcc]

1	2	3	4	5	6
144.0	250.9	250.9	0.0	0.0	0.0
250.9	144.0	250.9	0.0	0.0	0.0
250.9	250.9	144.0	0.0	0.0	0.0
0.0	0.0	0.0	96.2	0.0	0.0
0.0	0.0	0.0	0.0	96.2	0.0
0.0	0.0	0.0	0.0	0.0	96.2

Elastic constants [hcp]

1	2	3	4	5	6
368.8	218.7	191.3	0.0	0.0	0.0
218.7	368.8	191.3	0.0	0.0	0.0
191.3	191.3	297.3	0.0	0.0	0.0
0.0	0.0	0.0	24.5	0.0	0.0
0.0	0.0	0.0	0.0	24.5	0.0
0.0	0.0	0.0	0.0	0.0	75.0