polymlp-00284 (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]	-5.49427	-5.49298
icsd-52914-[ccp-Cu]	-5.49427	-5.49352
icsd-168172-[I(Immm)]	-5.49427	-5.49299
icsd-248500-[O2(mS4)]	-5.49426	-5.49376
icsd-57192-[Cs(tP8)]	-5.49426	-5.49299
icsd-97742-[Sb2Te3]	-5.49425	-5.49412
icsd-52501-[Te(mP4)]	-5.49424	-5.49295
icsd-104296-[Hg(LT)]	-5.49424	-5.48973
icsd-105489-[FeB]	-5.49417	-5.48959
icsd-108682-[Pr(hP6)]	-5.49408	-5.48961
icsd-246446-[Bi(III)]	-5.48667	-5.48623
icsd-43216-[Sn(tI2)]	-5.48666	-5.48624
icsd-648333-[Pa]	-5.48666	-5.48624
icsd-52412-[Sc]	-5.48666	-5.48637
icsd-31692-[Pu(mP16)]	-5.48666	-5.48615
icsd-2091-[Se3S5]	-5.48664	-5.48691
icsd-194468-[I2]	-5.48664	-5.4864
icsd-157920-[IrV]	-5.4803	-5.4801
icsd-182760-[C(C2/m)]	-5.46545	-5.46423
icsd-161381-[K(HP)]	-5.46381	-5.46328
icsd-52916-[La]	-5.46381	-5.46329
icsd-31170-[C(P63mc)]	-5.46339	-5.46368
icsd-652633-[Sm]	-5.45471	-5.45327
icsd-236858-[O8]	-5.43625	-5.43593
icsd-652876-[hcp-Mg]	-5.43625	-5.43588
icsd-653381-[U]	-5.43603	-5.43579
icsd-248474-[Pu(oF8)]	-5.42703	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42544	-5.42443
icsd-609832-[P(black)]	-5.42544	-5.42442
icsd-15535-[O2(hR2)]	-5.41687	-5.41619
icsd-24892-[N2]	-5.4167	-5.41548
icsd-193439-[Graphite(2H)]	-5.41568	-5.41531
icsd-189786-[Si(oS16)]	-5.40375	-5.4021
icsd-109012-[Li(cI16)]	-5.40087	-5.39708
icsd-76156-[bcc-W]	-5.39883	-5.39868
icsd-644520-[N2(epsilon)]	-5.39882	-5.40042
icsd-656457-[Po(hR1)]	-5.39882	-5.39939
icsd-187431-[CaHg2]	-5.38575	-5.38565
icsd-189460-[MnP]	-5.37574	-5.37472
icsd-56503-[GaSb]	-5.36769	-5.37089
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.35163	-5.35174
icsd-56897-[SmNiSb]	-5.35163	-5.35023
icsd-173517-[Ge(HP)]	-5.34693	-5.35018
icsd-76041-[U(beta)]	-5.34439	-5.34555
icsd-109028-[Bi(I4/mcm)]	-5.33737	-5.33681
icsd-653797-[Pu(mS34)]	-5.33307	-5.33294
icsd-280872-[Ta(tP30)]	-5.32513	-5.32396
icsd-642937-[Mn(cP20)]	-5.3251	-5.32386
icsd-76166-[U(beta)-CrFe]	-5.31272	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.30873	-5.30695
icsd-37090-[S6]	-5.30593	-5.30577
icsd-109018-[Cs(HP)]	-5.29404	-5.28769
icsd-30606-[Se(beta)]	-5.28657	-5.28732
icsd-162256-[Ga]	-5.28058	-5.28068
icsd-26482-[N2(cP8)]	-5.27942	-5.27823
icsd-42679-[Sb(mP4)]	-5.27861	-5.27745
icsd-165725-[Co(tP28)]	-5.2693	-5.26849
icsd-653719-[Bi]	-5.26549	-5.26684
icsd-43251-[S8(Fddd)]	-5.24451	-5.24445
icsd-108326-[Cr3Si]	-5.2413	-5.24127
icsd-245956-[Ge]	-5.23713	-5.23635
icsd-26463-[S12]	-5.23493	-5.23421
icsd-165132-[B28]	-5.23433	-5.23462
icsd-189436-[B(tP50)]	-5.21107	-5.21118
icsd-236662-[Sn]	-5.20123	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14215	-5.14143
icsd-182732-[BN(P1)]	-5.04353	-5.04154
icsd-43211-[Po(alpha)]	-5.04353	-5.04147
icsd-181082-[C(P1)]	-5.04353	-5.04148
icsd-109027-[Sr(HP)]	-5.04353	-5.04147
icsd-181908-[Si(I4/mmm)]	-5.04353	-5.04156
icsd-616526-[As]	-5.04352	-5.04284
icsd-653045-[Se(gamma)]	-5.04351	-5.04281
icsd-162242-[Ca(III)]	-5.0372	-5.03648
icsd-62747-[B(hR12)]	-5.02738	-5.02415
icsd-28540-[H2]	-4.96828	-4.96814
icsd-88815-[Graphite(oS16)]	-4.932	-4.93244
icsd-185973-[C3N2]	-4.77033	-4.77036
icsd-88820-[Si(HP)]	-4.613	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.46974	-4.46981
icsd-167204-[Ge(hP8)]	-4.45287	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43046	-4.42955
icsd-245950-[Ge(cF136)]	-4.32284	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4795	3.394	3.394	2.7328	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.213	5.0248	5.0248	2.7016	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.7479	2.6849	2.6849	2.6827	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.6524	2.7746	2.7746	21.0973	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4775	2.783	2.783	9.3144	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
191.3151	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
17.9622	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
62.3183	3.9647	3.9647	3.9647	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4959	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
31.4795	3.394	3.394	2.7328	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
287.5	259.2	187.7	0.0	0.0	0.0
259.2	287.5	187.7	0.0	0.0	0.0
187.7	187.7	481.8	0.0	0.0	0.0
0.0	0.0	0.0	95.6	0.0	0.0
0.0	0.0	0.0	0.0	95.6	0.0
0.0	0.0	0.0	0.0	0.0	145.8

Elastic constants [Sn]

1	2	3	4	5	6
448.5	112.2	100.2	0.0	0.0	0.0
112.2	448.5	100.2	0.0	0.0	0.0
100.2	100.2	421.8	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	13.0

Elastic constants [Bi]

1	2	3	4	5	6
515.7	51.3	153.4	0.0	0.0	0.0
51.3	410.5	51.3	0.0	0.0	0.0
153.4	51.3	515.8	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	179.4	0.0
0.0	0.0	0.0	0.0	0.0	3.5

Elastic constants [Sm]

1	2	3	4	5	6
371.1	209.3	204.7	4.0	0.0	0.0
209.3	371.1	204.7	0.0	0.0	0.0
204.7	204.7	318.0	0.0	0.0	0.0
4.0	0.0	0.0	24.5	0.0	0.0
0.0	0.0	0.0	0.0	24.4	4.2
0.0	0.0	0.0	0.0	4.2	80.0

Elastic constants [La]

1	2	3	4	5	6
365.6	212.0	217.3	0.0	0.0	0.0
212.0	365.6	217.3	0.0	0.0	0.0
217.3	217.3	347.5	0.0	0.0	0.0
0.0	0.0	0.0	29.9	0.0	0.0
0.0	0.0	0.0	0.0	29.7	0.0
0.0	0.0	0.0	0.0	0.0	75.7

Elastic constants [diamond]

1	2	3	4	5	6
69.5	115.7	115.7	0.0	0.0	0.0
115.7	69.5	115.7	0.0	0.0	0.0
115.7	115.7	69.5	0.0	0.0	0.0
0.0	0.0	0.0	88.4	0.0	0.0
0.0	0.0	0.0	0.0	88.4	0.0
0.0	0.0	0.0	0.0	0.0	88.4

Elastic constants [sc]

1	2	3	4	5	6
470.4	61.2	61.2	0.0	0.0	0.0
61.2	470.4	61.2	0.0	0.0	0.0
61.2	61.2	470.4	0.0	0.0	0.0
0.0	0.0	0.0	12.2	0.0	0.0
0.0	0.0	0.0	0.0	12.2	0.0
0.0	0.0	0.0	0.0	0.0	12.2

Elastic constants [fcc]

1	2	3	4	5	6
310.9	231.5	231.5	0.0	0.0	0.0
231.5	310.9	231.5	0.0	0.0	0.0
231.5	231.5	310.9	0.0	0.0	0.0
0.0	0.0	0.0	65.2	0.0	0.0
0.0	0.0	0.0	0.0	65.2	0.0
0.0	0.0	0.0	0.0	0.0	65.2

Elastic constants [bcc]

1	2	3	4	5	6
194.3	285.1	285.1	0.0	0.0	0.0
285.1	194.3	285.1	0.0	0.0	0.0
285.1	285.1	194.3	0.0	0.0	0.0
0.0	0.0	0.0	152.8	0.0	0.0
0.0	0.0	0.0	0.0	152.8	0.0
0.0	0.0	0.0	0.0	0.0	152.8

Elastic constants [hcp]

1	2	3	4	5	6
481.8	187.7	187.7	0.0	0.0	0.0
187.7	421.4	125.3	0.0	0.0	0.0
187.7	125.3	421.4	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	95.9	0.0
0.0	0.0	0.0	0.0	0.0	95.9