polymlp-00281 (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]	-5.49437	-5.49298
icsd-52914-[ccp-Cu]	-5.49437	-5.49352
icsd-168172-[I(Immm)]	-5.49437	-5.49299
icsd-248500-[O2(mS4)]	-5.49437	-5.49376
icsd-57192-[Cs(tP8)]	-5.49436	-5.49299
icsd-97742-[Sb2Te3]	-5.49436	-5.49412
icsd-104296-[Hg(LT)]	-5.49435	-5.48973
icsd-52501-[Te(mP4)]	-5.49434	-5.49295
icsd-105489-[FeB]	-5.49429	-5.48959
icsd-108682-[Pr(hP6)]	-5.49419	-5.48961
icsd-246446-[Bi(III)]	-5.48669	-5.48623
icsd-43216-[Sn(tI2)]	-5.48669	-5.48624
icsd-648333-[Pa]	-5.48669	-5.48624
icsd-52412-[Sc]	-5.48668	-5.48637
icsd-31692-[Pu(mP16)]	-5.48668	-5.48615
icsd-2091-[Se3S5]	-5.48667	-5.48691
icsd-194468-[I2]	-5.48664	-5.4864
icsd-157920-[IrV]	-5.48015	-5.4801
icsd-182760-[C(C2/m)]	-5.46595	-5.46423
icsd-161381-[K(HP)]	-5.4638	-5.46328
icsd-52916-[La]	-5.46379	-5.46329
icsd-31170-[C(P63mc)]	-5.46339	-5.46368
icsd-652633-[Sm]	-5.45485	-5.45327
icsd-236858-[O8]	-5.43618	-5.43593
icsd-652876-[hcp-Mg]	-5.43618	-5.43588
icsd-653381-[U]	-5.43602	-5.43579
icsd-248474-[Pu(oF8)]	-5.42703	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42533	-5.42443
icsd-609832-[P(black)]	-5.42532	-5.42442
icsd-15535-[O2(hR2)]	-5.41721	-5.41619
icsd-24892-[N2]	-5.41663	-5.41548
icsd-193439-[Graphite(2H)]	-5.41558	-5.41531
icsd-189786-[Si(oS16)]	-5.40371	-5.4021
icsd-109012-[Li(cI16)]	-5.40059	-5.39708
icsd-76156-[bcc-W]	-5.3987	-5.39868
icsd-656457-[Po(hR1)]	-5.39869	-5.39939
icsd-644520-[N2(epsilon)]	-5.39869	-5.40042
icsd-187431-[CaHg2]	-5.38576	-5.38565
icsd-189460-[MnP]	-5.37561	-5.37472
icsd-56503-[GaSb]	-5.36771	-5.37089
icsd-56897-[SmNiSb]	-5.3518	-5.35023
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.35133	-5.35174
icsd-173517-[Ge(HP)]	-5.34627	-5.35018
icsd-76041-[U(beta)]	-5.34361	-5.34555
icsd-109028-[Bi(I4/mcm)]	-5.33721	-5.33681
icsd-653797-[Pu(mS34)]	-5.33294	-5.33294
icsd-280872-[Ta(tP30)]	-5.32534	-5.32396
icsd-642937-[Mn(cP20)]	-5.32529	-5.32386
icsd-76166-[U(beta)-CrFe]	-5.31278	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.3084	-5.30695
icsd-37090-[S6]	-5.30624	-5.30577
icsd-109018-[Cs(HP)]	-5.29389	-5.28769
icsd-30606-[Se(beta)]	-5.28596	-5.28732
icsd-162256-[Ga]	-5.28025	-5.28068
icsd-26482-[N2(cP8)]	-5.28018	-5.27823
icsd-42679-[Sb(mP4)]	-5.27855	-5.27745
icsd-165725-[Co(tP28)]	-5.26901	-5.26849
icsd-653719-[Bi]	-5.26452	-5.26684
icsd-43251-[S8(Fddd)]	-5.24445	-5.24445
icsd-108326-[Cr3Si]	-5.24132	-5.24127
icsd-245956-[Ge]	-5.23697	-5.23635
icsd-26463-[S12]	-5.23478	-5.23421
icsd-165132-[B28]	-5.23428	-5.23462
icsd-189436-[B(tP50)]	-5.21084	-5.21118
icsd-236662-[Sn]	-5.20124	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14215	-5.14143
icsd-182732-[BN(P1)]	-5.04363	-5.04154
icsd-43211-[Po(alpha)]	-5.04363	-5.04147
icsd-181082-[C(P1)]	-5.04363	-5.04148
icsd-181908-[Si(I4/mmm)]	-5.04363	-5.04156
icsd-109027-[Sr(HP)]	-5.04363	-5.04147
icsd-616526-[As]	-5.04362	-5.04284
icsd-653045-[Se(gamma)]	-5.0436	-5.04281
icsd-162242-[Ca(III)]	-5.03693	-5.03648
icsd-62747-[B(hR12)]	-5.02607	-5.02415
icsd-28540-[H2]	-4.96846	-4.96814
icsd-88815-[Graphite(oS16)]	-4.93223	-4.93244
icsd-185973-[C3N2]	-4.76954	-4.77036
icsd-88820-[Si(HP)]	-4.61231	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.46968	-4.46981
icsd-167204-[Ge(hP8)]	-4.45295	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43087	-4.42955
icsd-245950-[Ge(cF136)]	-4.32295	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4823	3.3943	3.3943	2.7326	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.2076	5.0244	5.0244	2.7019	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.7449	2.6849	2.6849	2.6823	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.6939	2.7724	2.7724	21.137	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4799	2.7825	2.7825	9.3185	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
190.9112	5.7581	5.7581	5.7581	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9629	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
62.3291	3.9649	3.9649	3.9649	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4975	3.1581	3.1581	3.1581	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4823	3.3943	3.3943	2.7326	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
296.5	268.1	192.6	0.0	0.0	0.0
268.1	296.5	192.6	0.0	0.0	0.0
192.6	192.6	482.1	0.0	0.0	0.0
0.0	0.0	0.0	87.1	0.0	0.0
0.0	0.0	0.0	0.0	87.1	0.0
0.0	0.0	0.0	0.0	0.0	145.4

Elastic constants [Sn]

1	2	3	4	5	6
446.4	113.3	101.2	0.0	0.0	0.0
113.3	446.4	101.2	0.0	0.0	0.0
101.2	101.2	415.7	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	7.7

Elastic constants [Bi]

1	2	3	4	5	6
519.8	48.4	156.9	0.0	0.0	0.0
48.4	426.3	48.4	0.0	0.0	0.0
156.9	48.4	519.6	0.0	0.0	0.0
0.0	0.0	0.0	3.1	0.0	0.0
0.0	0.0	0.0	0.0	178.7	0.0
0.0	0.0	0.0	0.0	0.0	3.5

Elastic constants [Sm]

1	2	3	4	5	6
377.5	214.5	204.9	0.0	0.0	0.0
214.5	377.5	204.9	0.1	0.0	0.0
204.9	204.9	310.7	0.0	0.0	0.0
0.0	0.1	0.0	23.9	0.0	0.0
0.0	0.0	0.0	0.0	23.9	0.0
0.0	0.0	0.0	0.0	0.0	81.6

Elastic constants [La]

1	2	3	4	5	6
361.8	212.8	212.9	0.0	0.0	0.0
212.8	361.8	212.9	0.0	0.0	0.0
212.9	212.9	345.9	0.0	0.0	0.0
0.0	0.0	0.0	28.7	0.0	0.0
0.0	0.0	0.0	0.0	28.6	0.0
0.0	0.0	0.0	0.0	0.0	74.2

Elastic constants [diamond]

1	2	3	4	5	6
61.5	116.0	116.0	0.0	0.0	0.0
116.0	61.5	116.0	0.0	0.0	0.0
116.0	116.0	61.5	0.0	0.0	0.0
0.0	0.0	0.0	92.9	0.0	0.0
0.0	0.0	0.0	0.0	92.9	0.0
0.0	0.0	0.0	0.0	0.0	92.9

Elastic constants [sc]

1	2	3	4	5	6
480.3	65.8	65.8	0.0	0.0	0.0
65.8	480.3	65.8	0.0	0.0	0.0
65.8	65.8	480.3	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	14.3

Elastic constants [fcc]

1	2	3	4	5	6
306.7	236.8	236.8	0.0	0.0	0.0
236.8	306.7	236.8	0.0	0.0	0.0
236.8	236.8	306.7	0.0	0.0	0.0
0.0	0.0	0.0	63.6	0.0	0.0
0.0	0.0	0.0	0.0	63.6	0.0
0.0	0.0	0.0	0.0	0.0	63.6

Elastic constants [bcc]

1	2	3	4	5	6
192.9	284.4	284.4	0.0	0.0	0.0
284.4	192.9	284.4	0.0	0.0	0.0
284.4	284.4	192.9	0.0	0.0	0.0
0.0	0.0	0.0	149.2	0.0	0.0
0.0	0.0	0.0	0.0	149.2	0.0
0.0	0.0	0.0	0.0	0.0	149.2

Elastic constants [hcp]

1	2	3	4	5	6
482.1	192.6	192.6	0.0	0.0	0.0
192.6	431.6	133.0	0.0	0.0	0.0
192.6	133.0	431.6	0.0	0.0	0.0
0.0	0.0	0.0	11.9	0.0	0.0
0.0	0.0	0.0	0.0	87.3	0.0
0.0	0.0	0.0	0.0	0.0	87.3